MonarchInit/C3PO huggingface dataset:
Compound: 4-O-Methylgallic acid
SMILES: C1=C(C=C(C(=C1O)OC)O)C(=O)O
Compound: Retinyl beta-glucuronide
SMILES: O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC\C=C(/C=C/C=C(\C=C\C=2C(CCCC2C)(C)C)/C)\C)C(O)=O
Compound: rivastigmine
SMILES: CCN(C)C(=O)Oc1cccc(c1)[C@H](C)N(C)C
Compound: CE(24:0)
SMILES: O([C@@H]1CC=2[C@@](C3C(C4[C@@](C(CC4)[C@@H](CCCC(C)C)C)(CC3)C)CC2)(CC1)C)C(=O)CCCCCCCCCCCCCCCCCCCCCCC
Compound: PC(22:1(13Z)/14:1(9Z))
SMILES: C([C@@](COC(CCCCCCCCCCC/C=C\CCCCCCCC)=O)(OC(CCCCCCC/C=C\CCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C
Compound: Gentisuric acid
SMILES: C1(C(NCC(O)=O)=O)=C(C=CC(=C1)O)O
Compound: Diphenol glucuronide
SMILES: C=1(C(=CC=CC1)O)O[C@H]2O[C@H]([C@@H]([C@H]([C@@H]2O)O)O)C(O)=O
Compound: Dihyroxy-1H-indole glucuronide I
SMILES: C1=C(C(=CC=2NC=CC12)O[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)C(O)=O)O)O)O)O
Compound: PC(22:1(13Z)/14:0)
SMILES: C([C@@](COC(CCCCCCCCCCC/C=C\CCCCCCCC)=O)(OC(CCCCCCCCCCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C
Compound: 5-(3'-hydroxyphenyl)-gamma-valerolactone-3'-O-beta-D-glucuronide
SMILES: C=1(C=C(C=CC1)CC2CCC(O2)=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(O)=O)O)O)O
Compound: 5-(4'-Hydroxyphenyl)-gamma-valerolactone-4'-O-glucuronide
SMILES: C=1C=C(C=CC1OC2C(C(C(C(O2)C(O)O)C)C)C)CC3CCC(O3)=O
Compound: 5-(3',4'-Dihydroxyphenyl)-gamma-valerolactone-4'-O-methyl-3'-O-glucuronide
SMILES: C=1C(=CC(=C(C1)OC)O[C@H]2O[C@H]([C@@H]([C@H]([C@@H]2O)O)O)C(O)=O)CC3CCC(O3)=O
Compound: Dihydronaringenin-O-sulphate
SMILES: C1=CC(=CC=C1CCC(=O)C2=C(C=C(C=C2O)O)O)OS(O)(=O)=O
Compound: Rizatriptan benzoate
SMILES: C1=2C(NC=C1CCN(C)C)=CC=C(C2)CN3N=CN=C3.C=1(C=CC=CC1)C(O)=O
Compound: 5-(Hydroxyphenyl)-gamma-valerolactone-O-sulphate
SMILES: C=1(C=C(C=CC1)CC2CCC(O2)=O)OS(=O)(=O)O
Compound: Benzeneacetamide-4-O-sulphate
SMILES: C1(=CC=C(C=C1)OS(=O)(=O)O)CC(N)=O
Compound: cholesteryl (5Z,8Z,11Z)-icosatrienoate
SMILES: C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(CC=C2C[C@H](C1)OC(CCC/C=C\C/C=C\C/C=C\CCCCCCCC)=O)[H])(CC[C@@]4([C@H](C)CCCC(C)C)[H])[H])C)[H])C
Compound: CE(22:1(13Z))
SMILES: O([C@@H]1CC=2[C@@](C3C(C4[C@@](C(CC4)[C@@H](CCCC(C)C)C)(CC3)C)CC2)(CC1)C)C(CCCCCCCCCCC/C=C\CCCCCCCC)=O
Compound: CE(22:5(4Z,7Z,10Z,13Z,16Z))
SMILES: O([C@@H]1CC=2[C@@](C3C(C4[C@@](C(CC4)[C@@H](CCCC(C)C)C)(CC3)C)CC2)(CC1)C)C(CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O
Compound: CE(20:4(8Z,11Z,14Z,17Z))
SMILES: O([C@@H]1CC=2[C@@](C3C(C4[C@@](C(CC4)[C@@H](CCCC(C)C)C)(CC3)C)CC2)(CC1)C)C(CCCCCC/C=C\C/C=C\C/C=C\C/C=C\CC)=O
Compound: cholesteryl gamma-linolenate
SMILES: C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(CC=C2C[C@H](C1)OC(CCCC/C=C\C/C=C\C/C=C\CCCCC)=O)[H])(CC[C@@]4([C@H](C)CCCC(C)C)[H])[H])C)[H])C
Compound: DG(16:0/14:1(9Z)/0:0)
SMILES: C([C@@](COC(CCCCCCCCCCCCCCC)=O)(OC(CCCCCCC/C=C\CCCC)=O)[H])O
Compound: CE(14:1(9Z))
SMILES: O([C@@H]1CC=2[C@@](C3C(C4[C@@](C(CC4)[C@@H](CCCC(C)C)C)(CC3)C)CC2)(CC1)C)C(CCCCCCC/C=C\CCCC)=O
Compound: DG(16:0/14:0/0:0)
SMILES: C([C@@H](COC(CCCCCCCCCCCCCCC)=O)OC(CCCCCCCCCCCCC)=O)O
Compound: robinetin
SMILES: Oc1ccc2c(c1)oc(-c1cc(O)c(O)c(O)c1)c(O)c2=O
Compound: PC(22:0/20:4(5Z,8Z,11Z,14Z))
SMILES: C([C@@](COC(CCCCCCCCCCCCCCCCCCCCC)=O)(OC(CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C
Compound: PC(22:0/20:4(8Z,11Z,14Z,17Z))
SMILES: C([C@@](COC(CCCCCCCCCCCCCCCCCCCCC)=O)(OC(CCCCCC/C=C\C/C=C\C/C=C\C/C=C\CC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C
Compound: 2-Hexenoylcarnitine
SMILES: C(CC([O-])=O)(OC(\C=C\CCC)=O)C[N+](C)(C)C
Compound: CE(20:0)
SMILES: O([C@@H]1CC=2[C@@](C3C(C4[C@@](C(CC4)[C@@H](CCCC(C)C)C)(CC3)C)CC2)(CC1)C)C(=O)CCCCCCCCCCCCCCCCCCC
Compound: ethyl butyrate
SMILES: CCCC(=O)OCC
Compound: Pregnanediol-3-glucuronide
SMILES: O([C@H]1C[C@@]2([C@@]([C@@]3([C@]([C@]4([C@@]([C@](CC4)([C@@H](O)C)[H])(CC3)C)[H])(CC2)[H])[H])(CC1)C)[H])[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C(O)=O
Compound: Dolichol-20
SMILES: OCCC(CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(\CC\C=C(\CC\C=C(\CC\C=C(\CC\C=C(\CC\C=C(\CC\C=C(\CC\C=C(\CC\C=C(\CC/C=C(\CC\C=C(\CC\C=C(\CC\C=C(\CC/C=C(/CCC=C(C)C)\C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)\C)\C)\C)\C)C
Compound: (11Z-octadecenoyl)-cholesterol
SMILES: [H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)OC(=O)CCCCCCCCC\C=C/CCCCCC)[C@H](C)CCCC(C)C
Compound: 2,3-Diaminosalicylic acid
SMILES: C1(=CC=C(C(=C1N)C(=O)O)O)N
Compound: Robinetinidol-(4alpha->8)-catechin-(6->4alpha)-robinetinidol
SMILES: O[C@H]1Cc2c(O)c([C@H]3[C@H](O)[C@H](Oc4cc(O)ccc34)c3cc(O)c(O)c(O)c3)c(O)c([C@H]3[C@H](O)[C@H](Oc4cc(O)ccc34)c3cc(O)c(O)c(O)c3)c2O[C@@H]1c1ccc(O)c(O)c1
Compound: Megastigmatrienone
SMILES: C=C/C(=C(/C1C(C)=CC(CC1(C)C)=O)\[H])/[H]
Compound: 11-Oxo-androsterone glucuronide
SMILES: O(C1CC2C(C3C(C4C(CC3=O)(C(=O)CC4)C)CC2)(CC1)C)C5OC(C(O)C(O)C5O)C(O)=O
Compound: Hydroxyhexanoylcarnitine
SMILES: [C@@H](CC([O-])=O)(OC(CC(CCC)O)=O)C[N+](C)(C)C
Compound: Cortolone-3-glucuronide
SMILES: [C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)C(=O)O)O)O)O)OC2CC3(C4C(C5C(CC4=O)(C(CC5)(C(CO)O)O)C)CCC3CC2)C
Compound: CE(22:2(13Z,16Z))
SMILES: O([C@@H]1CC=2[C@@](C3C(C4[C@@](C(CC4)[C@@H](CCCC(C)C)C)(CC3)C)CC2)(CC1)C)C(CCCCCCCCCCC/C=C\C/C=C\CCCCC)=O
Compound: CE(20:2(6Z,9Z))
SMILES: O([C@@H]1CC=2[C@@](C3C(C4[C@@](C(CC4)[C@@H](CCCC(C)C)C)(CC3)C)CC2)(CC1)C)C(CCCCCCCCC/C=C\C/C=C\CCCCC)=O
Compound: Dopamine glucuronide
SMILES: O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=C(O)C=C(C=C2)CCN)C(O)=O
Compound: QYNAD
SMILES: C1=C(C=CC(=C1)C[C@@H](C(=O)N[C@@H](CC(N)=O)C(N[C@@H](C)C(N[C@@H](CC(O)=O)C(=O)O)=O)=O)NC([C@H](CCC(N)=O)N)=O)O
Compound: Lacto-N-fucopentaose V
SMILES: O([C@@H]1O[C@@H]([C@@H](O)[C@H](O[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO)[C@H]1NC(=O)C)CO)[C@@H]3[C@@H](O)[C@@H](O[C@@H]([C@@H]3O)CO)O[C@@H]([C@H](O[C@@H]4O[C@H]([C@@H](O)[C@@H](O)[C@@H]4O)C)[C@@H](O)C=O)[C@H](O)CO
Compound: LysoPC P-18:0/0:0
SMILES: C([C@@](CO/C=C\CCCCCCCCCCCCCCCC)(O)[H])OP([O-])(=O)OCC[N+](C)(C)C
Compound: robinin
SMILES: C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(oc4cc(O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)cc(O)c4c3=O)-c3ccc(O)cc3)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O
Compound: DG(14:1(9Z)/16:1(9Z)/0:0)
SMILES: C([C@@](COC(CCCCCCC/C=C\CCCC)=O)(OC(CCCCCCC/C=C\CCCCCC)=O)[H])O
Compound: DG(14:1(9Z)/16:0/0:0)
SMILES: C([C@@](COC(CCCCCCC/C=C\CCCC)=O)(OC(CCCCCCCCCCCCCCC)=O)[H])O
Compound: DG(14:1(9Z)/18:2(9Z,12Z)/0:0)
SMILES: C([C@@](COC(CCCCCCC/C=C\CCCC)=O)(OC(CCCCCCC/C=C\C/C=C\CCCCC)=O)[H])O
Compound: DG(14:1(9Z)/18:1(9Z)/0:0)
SMILES: C([C@@](COC(CCCCCCC/C=C\CCCC)=O)(OC(CCCCCCC/C=C\CCCCCCCC)=O)[H])O
Compound: DG(14:1(9Z)/18:1(11Z)/0:0)
SMILES: C([C@@](COC(CCCCCCC/C=C\CCCC)=O)(OC(CCCCCCCCC/C=C\CCCCCC)=O)[H])O
Compound: Butenylcarnitine
SMILES: [C@@H](CC([O-])=O)(OC(\C=C\C)=O)C[N+](C)(C)C
Compound: DG(14:1(9Z)/18:0/0:0)
SMILES: C([C@@](COC(CCCCCCC/C=C\CCCC)=O)(OC(CCCCCCCCCCCCCCCCC)=O)[H])O
Compound: DG(14:1(9Z)/20:0/0:0)
SMILES: C([C@@](COC(CCCCCCC/C=C\CCCC)=O)(OC(CCCCCCCCCCCCCCCCCCC)=O)[H])O
Compound: DG(14:0/22:2(13Z,16Z)/0:0)
SMILES: C([C@@](COC(CCCCCCCCCCCCC)=O)(OC(CCCCCCCCCCC/C=C\C/C=C\CCCCC)=O)[H])O
Compound: DG(14:0/22:5(4Z,7Z,10Z,13Z,16Z)/0:0)
SMILES: C([C@@](COC(CCCCCCCCCCCCC)=O)(OC(CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)[H])O
Compound: DG(14:0/22:4(7Z,10Z,13Z,16Z)/0:0)
SMILES: C([C@@](COC(CCCCCCCCCCCCC)=O)(OC(CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)[H])O
Compound: DG(14:0/22:5(7Z,10Z,13Z,16Z,19Z)/0:0)
SMILES: C([C@@](COC(CCCCCCCCCCCCC)=O)(OC(CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=O)[H])O
Compound: DG(14:0/24:1(15Z)/0:0)
SMILES: C([C@@](COC(CCCCCCCCCCCCC)=O)(OC(CCCCCCCCCCCCC/C=C\CCCCCCCC)=O)[H])O
Compound: DG(14:0/24:0/0:0)
SMILES: C([C@@](COC(CCCCCCCCCCCCC)=O)(OC(CCCCCCCCCCCCCCCCCCCCCCC)=O)[H])O
Compound: DG(14:0/20:3(5Z,8Z,11Z)/0:0)
SMILES: C([C@@](COC(CCCCCCCCCCCCC)=O)(OC(CCC/C=C\C/C=C\C/C=C\CCCCCCCC)=O)[H])O
Compound: CE(20:1(11Z))
SMILES: O([C@@H]1CC=2[C@@](C3C(C4[C@@](C(CC4)[C@@H](CCCC(C)C)C)(CC3)C)CC2)(CC1)C)C(CCCCCCCCC/C=C\CCCCCCCC)=O
Compound: DG(14:0/20:2(11Z,14Z)/0:0)
SMILES: C([C@@](COC(CCCCCCCCCCCCC)=O)(OC(CCCCCCCCC/C=C\C/C=C\CCCCC)=O)[H])O
Compound: DG(14:0/20:1(11Z)/0:0)
SMILES: C([C@@](COC(CCCCCCCCCCCCC)=O)(OC(CCCCCCCCC/C=C\CCCCCCCC)=O)[H])O
Compound: DG(14:0/20:0/0:0)
SMILES: C([C@@](COC(CCCCCCCCCCCCC)=O)(OC(CCCCCCCCCCCCCCCCCCC)=O)[H])O
Compound: (E)-Calamene
SMILES: CC(C)C1CCC(C)C=2C=CC(C)=CC12
Compound: 2,3-disulfanylpropane-1-sulfonic acid
SMILES: OS(=O)(=O)CC(S)CS
Compound: Robustadial A
SMILES: CC(C)C[C@H]1C[C@@]2(CC[C@H]3C[C@@H]2C3(C)C)Oc2c(C=O)c(O)c(C=O)c(O)c12
Compound: DG(14:0/22:1(13Z)/0:0)
SMILES: C([C@@](COC(CCCCCCCCCCCCC)=O)(OC(CCCCCCCCCCC/C=C\CCCCCCCC)=O)[H])O
Compound: (R)-salsolinol
SMILES: C[C@H]1NCCC2=C1C=C(O)C(O)=C2
Compound: DG(14:0/22:0/0:0)
SMILES: C([C@@](COC(CCCCCCCCCCCCC)=O)(OC(CCCCCCCCCCCCCCCCCCCCC)=O)[H])O
Compound: DG(14:0/20:4(8Z,11Z,14Z,17Z)/0:0)
SMILES: C([C@@](COC(CCCCCCCCCCCCC)=O)(OC(CCCCCC/C=C\C/C=C\C/C=C\C/C=C\CC)=O)[H])O
Compound: DG(14:0/20:4(5Z,8Z,11Z,14Z)/0:0)
SMILES: C([C@@](COC(CCCCCCCCCCCCC)=O)(OC(CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)[H])O
Compound: DG(14:0/20:3(8Z,11Z,14Z)/0:0)
SMILES: C([C@@](COC(CCCCCCCCCCCCC)=O)(OC(CCCCCC/C=C\C/C=C\C/C=C\CCCCC)=O)[H])O
Compound: Methyl butyrate
SMILES: CCCC(=O)OC
Compound: DG(14:0/18:3(9Z,12Z,15Z)/0:0)
SMILES: C([C@@](COC(CCCCCCCCCCCCC)=O)(OC(CCCCCCC/C=C\C/C=C\C/C=C\CC)=O)[H])O
Compound: DG(14:0/18:3(6Z,9Z,12Z)/0:0)
SMILES: C([C@@](COC(CCCCCCCCCCCCC)=O)(OC(CCCC/C=C\C/C=C\C/C=C\CCCCC)=O)[H])O
Compound: DG(14:0/18:1(11Z)/0:0)
SMILES: C([C@@](COC(CCCCCCCCCCCCC)=O)(OC(CCCCCCCCC/C=C\CCCCCC)=O)[H])O
Compound: robustaflavone
SMILES: Oc1ccc(cc1)-c1cc(=O)c2c(O)c(c(O)cc2o1)-c1cc(ccc1O)-c1cc(=O)c2c(O)cc(O)cc2o1
Compound: DG(14:0/18:0/0:0)
SMILES: C([C@@](COC(CCCCCCCCCCCCC)=O)(OC(CCCCCCCCCCCCCCCCC)=O)[H])O
Compound: Suberylglycine
SMILES: C(CCCC(=O)O)CCC(=O)NCC(=O)O
Compound: 7,8,3',4'-Tetrahydroxyisoflavone
SMILES: C1=C(O)C(=C2C(=C1)C(=O)C(=CO2)C=3C=C(C(=CC3)O)O)O
Compound: 2-Methylpropyl propanoate
SMILES: CCC(=O)OCC(C)C
Compound: 2,6,8-trimethyldecane
SMILES: CCC(C)CC(C)CCCC(C)C
Compound: heptan-2-ol
SMILES: CCCCCC(C)O
Compound: xi-4-Methyldecane
SMILES: CCCCCCC(C)CCC
Compound: 3-Phenyl-1-propanol
SMILES: C1=CC=C(C=C1)CCCO
Compound: 2,4-Octadiene
SMILES: C/C(=C(/C(=C(/CCC)\[H])/[H])\[H])/[H]
Compound: (Z)-2-octene
SMILES: CCCCC\C=C/C
Compound: Robustaol A
SMILES: COc1c(C)c(O)c(Cc2c(O)c(C=O)c(O)c(C(=O)CC(C)C)c2O)c(O)c1C(=O)C(C)C
Compound: (E)-2-octene
SMILES: CCCCC\C=C\C
Compound: 2,5-Dimethyl-2,4-hexadiene
SMILES: CC(C)=CC=C(C)C
Compound: 3-Methylhexanal
SMILES: CCCC(C)CC=O
Compound: N-acetylcadaverine
SMILES: N(CCCCCN)C(=O)C
Compound: Valero-1,5-lactam
SMILES: C[Si](C)(C)N1CCCCC1=O
Compound: Tetrahydro-2,5-dimethyl-2H-pyranmethanol
SMILES: CC1CCC(C)(CO)OC1
Compound: 4-Ethoxy-4-oxobutanoic acid
SMILES: CCOC(=O)CCC(O)=O
Compound: 3,5-Bis(1,1-dimethylethyl)-4-hydroxy-benzoic acid ethyl ester
SMILES: CC(C)(C)C=1C=C(C=C(C1O)C(C)(C)C)C(=O)OC
Compound: robustine
SMILES: COc1c2ccoc2nc2c(O)cccc12
Compound: carbamodithioic acid
SMILES: NC(S)=S
Compound: Dihydro-4,4-dimethyl-2(3H)-furanone
SMILES: CC1(C)CC(=O)OC1
Compound: Trifluoromethyl-bismethyl ketone
SMILES: CC(C)C(C(F)(F)F)=O
Compound: cis-3-Hexenyl salicylate
SMILES: CC/C=C\CCOC(C1=CC=CC=C1O)=O
Compound: xi-p-Menth-3-ene
SMILES: CC(C)C1=CCC(C)CC1
Compound: Trihydroxybutane
SMILES: CCCC(O)(O)O
Compound: Hexyl salicylic acid
SMILES: CCCCCCOC(C1=CC=CC=C1O)=O
Compound: Hexyl dodecanoate
SMILES: CCCCCCCCCCCC(=O)OCCCCCC
Compound: 2-ethyl-2-hexenal
SMILES: [H]C(=O)C(CC)=C([H])CCC
Compound: Ethyl salicylate
SMILES: O=C(OCC)C1=C(C=CC=C1)O
Compound: rocuronium
SMILES: [H][C@@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@@H](OC(C)=O)[C@H](C[C@@]34[H])[N+]3(CCCC3)CC=C)[C@@]1(C)C[C@@H]([C@@H](O)C2)N1CCOCC1
Compound: isoterpinolene
SMILES: CC1CCC(C=C1)=C(C)C
Compound: PC(22:5(4Z,7Z,10Z,13Z,16Z)/14:1(9Z))
SMILES: C([C@@](COC(CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)(OC(CCCCCCC/C=C\CCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C
Compound: Methyl-N,N-diethylthiocarbamate
SMILES: CCN(CC)C(=S)S(C)=O
Compound: PC(22:5(4Z,7Z,10Z,13Z,16Z)/14:0)
SMILES: C([C@@](COC(CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)(OC(CCCCCCCCCCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C
Compound: PC(22:5(4Z,7Z,10Z,13Z,16Z)/16:0)
SMILES: C([C@@](COC(CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)(OC(CCCCCCCCCCCCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C
Compound: methyl cyclohexanecarboxylate
SMILES: COC(=O)C1CCCCC1
Compound: PC(22:4(7Z,10Z,13Z,16Z)/P-16:0)
SMILES: C(C(COC(CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)O/C=C\CCCCCCCCCCCCCC)OP([O-])(=O)OCC[N+](C)(C)C
Compound: Vanillic acid 4-sulfate
SMILES: COC=1C=C(C=CC1OS(=O)(=O)O)C(=O)O
Compound: Urolithin B 3-O-glucuronide
SMILES: C12=C(C=C(C=C1)O[C@@H]3O[C@@H]([C@H]([C@@H]([C@H]3O)O)O)C(O)=O)OC(C=4C=CC=CC24)=O
Compound: 2-Methylheptane
SMILES: CCCCCC(C)C
Compound: rocuronium bromide
SMILES: [Br-].[H][C@@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@@H](OC(C)=O)[C@H](C[C@@]34[H])[N+]3(CCCC3)CC=C)[C@@]1(C)C[C@@H]([C@@H](O)C2)N1CCOCC1
Compound: 3,5-Dimethylcyclohexanol
SMILES: CC1CC(C)CC(C1)O
Compound: PC(22:4(7Z,10Z,13Z,16Z)/16:1(9Z))
SMILES: C([C@@](COC(CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)(OC(CCCCCCC/C=C\CCCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C
Compound: 3,4-Dimethylcyclohexanol
SMILES: CC1CCC(CC1C)O
Compound: 4-Methyl-3-heptene
SMILES: CC/C(=C(\C)/CCC)/[H]
Compound: (E)-4-Methyl-2-heptene
SMILES: C/C(=C(/C(C)CCC)\[H])/[H]
Compound: PC(22:2(13Z,16Z)/P-18:1(9Z))
SMILES: C(C(COC(CCCCCCCCCCC/C=C\C/C=C\CCCCC)=O)O/C=C\CCCCCC/C=C\CCCCCCCC)OP([O-])(=O)OCC[N+](C)(C)C
Compound: PC(22:2(13Z,16Z)/P-18:1(11Z))
SMILES: C(C(COC(CCCCCCCCCCC/C=C\C/C=C\CCCCC)=O)O/C=C\CCCCCCCC/C=C\CCCCCC)OP([O-])(=O)OCC[N+](C)(C)C
Compound: 3-Methyl-3-heptene
SMILES: CCC/C(=C(\C)/CC)/[H]
Compound: 3-methyleneheptane
SMILES: CCCCC(=C)CC
Compound: PC(22:4(7Z,10Z,13Z,16Z)/16:0)
SMILES: C([C@@](COC(CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)(OC(CCCCCCCCCCCCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C
Compound: rodiasine
SMILES: [H][C@@]12Cc3ccc(O)c(c3)-c3cc(C[C@]4([H])N(C)CCc5cc(OC)c(OC)c(Oc6cc1c(CCN2C)cc6OC)c45)ccc3OC
Compound: 3-Methyl-1-heptene
SMILES: CCCCC(C)C=C
Compound: (Z)-3-octene
SMILES: CCCC\C=C/CC
Compound: PC(22:4(7Z,10Z,13Z,16Z)/14:1(9Z))
SMILES: C([C@@](COC(CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)(OC(CCCCCCC/C=C\CCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C
Compound: (E)-3-octene
SMILES: CCCC\C=C\CC
Compound: PC(22:4(7Z,10Z,13Z,16Z)/14:0)
SMILES: C([C@@](COC(CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)(OC(CCCCCCCCCCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C
Compound: 1,3-Di-tert-butylbenzene
SMILES: CC(C)(C)C=1C=CC=C(C1)C(C)(C)C
Compound: P,P-Dioctyldiphenylamine
SMILES: CCCCCCCCC1=CC=C(C=C1)NC2=CC=C(CCCCCCCC)C=C2
Compound: Prop-2-enylcyclohexane
SMILES: C=CCC1CCCCC1
Compound: Phenylglyoxal
SMILES: C1=CC=C(C=C1)C(C=O)=O
Compound: PC(22:4(7Z,10Z,13Z,16Z)/20:0)
SMILES: C([C@@](COC(CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)(OC(CCCCCCCCCCCCCCCCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C
Compound: rofecoxib
SMILES: CS(=O)(=O)c1ccc(cc1)C1=C(C(=O)OC1)c1ccccc1
Compound: 2'-Hydroxyacetanilide
SMILES: CC(=NC1=CC=CC=C1O)O
Compound: PC(22:2(13Z,16Z)/20:2(11Z,14Z))
SMILES: C([C@@](COC(CCCCCCCCCCC/C=C\C/C=C\CCCCC)=O)(OC(CCCCCCCCC/C=C\C/C=C\CCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C
Compound: PC(22:2(13Z,16Z)/20:0)
SMILES: C([C@@](COC(CCCCCCCCCCC/C=C\C/C=C\CCCCC)=O)(OC(CCCCCCCCCCCCCCCCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C
Compound: beta-Guaiene
SMILES: CC(C)=C1CCC(C)C=2CCC(C)C2C1
Compound: beta-Bourbonene
SMILES: CC(C)C1CCC2(C)C3CCC(=C)C3C12
Compound: TG(18:2(9Z,12Z)/18:2(9Z,12Z)/20:2(11Z,14Z))[iso3]
SMILES: C([C@@](COC(CCCCCCC/C=C\C/C=C\CCCCC)=O)(OC(CCCCCCC/C=C\C/C=C\CCCCC)=O)[H])OC(CCCCCCCCC/C=C\C/C=C\CCCCC)=O
Compound: PC(20:4(5Z,8Z,11Z,14Z)/18:1(11Z))
SMILES: C([C@@](COC(CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)(OC(CCCCCCCCC/C=C\CCCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C
Compound: PC(20:4(5Z,8Z,11Z,14Z)/18:1(9Z))
SMILES: C([C@@](COC(CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)(OC(CCCCCCC/C=C\CCCCCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C
Compound: PC(20:4(5Z,8Z,11Z,14Z)/16:1(9Z))
SMILES: C([C@@](COC(CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)(OC(CCCCCCC/C=C\CCCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C
Compound: PC(20:4(5Z,8Z,11Z,14Z)/18:0)
SMILES: C([C@@](COC(CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)(OC(CCCCCCCCCCCCCCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C
Compound: ropinirole
SMILES: CCCN(CCC)CCc1cccc2NC(=O)Cc12
Compound: TG(18:2(9Z,12Z)/18:1(9Z)/20:3(8Z,11Z,14Z))[iso6]
SMILES: C([C@@](COC(CCCCCCC/C=C\C/C=C\CCCCC)=O)(OC(CCCCCCC/C=C\CCCCCCCC)=O)[H])OC(CCCCCC/C=C\C/C=C\C/C=C\CCCCC)=O
Compound: TG(18:2(9Z,12Z)/18:1(9Z)/18:3(9Z,12Z,15Z))[iso6]
SMILES: C([C@@](COC(CCCCCCC/C=C\C/C=C\CCCCC)=O)(OC(CCCCCCC/C=C\CCCCCCCC)=O)[H])OC(CCCCCCC/C=C\C/C=C\C/C=C\CC)=O
Compound: TG(18:2(9Z,12Z)/18:1(9Z)/18:3(6Z,9Z,12Z))[iso6]
SMILES: C([C@@](COC(CCCCCCC/C=C\C/C=C\CCCCC)=O)(OC(CCCCCCC/C=C\CCCCCCCC)=O)[H])OC(CCCC/C=C\C/C=C\C/C=C\CCCCC)=O
Compound: PC(20:3(8Z,11Z,14Z)/P-18:1(9Z))
SMILES: C(C(COC(CCCCCC/C=C\C/C=C\C/C=C\CCCCC)=O)O/C=C\CCCCCC/C=C\CCCCCCCC)OP([O-])(=O)OCC[N+](C)(C)C
Compound: PC(20:4(5Z,8Z,11Z,14Z)/14:0)
SMILES: C([C@@](COC(CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)(OC(CCCCCCCCCCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C
Compound: PC(20:3(8Z,11Z,14Z)/P-16:0)
SMILES: C(C(COC(CCCCCC/C=C\C/C=C\C/C=C\CCCCC)=O)O/C=C\CCCCCCCCCCCCCC)OP([O-])(=O)OCC[N+](C)(C)C
Compound: PC(20:3(8Z,11Z,14Z)/P-18:0)
SMILES: C(C(COC(CCCCCC/C=C\C/C=C\C/C=C\CCCCC)=O)O/C=C\CCCCCCCCCCCCCCCC)OP([O-])(=O)OCC[N+](C)(C)C
Compound: PC(20:3(8Z,11Z,14Z)/P-18:1(11Z))
SMILES: C(C(COC(CCCCCC/C=C\C/C=C\C/C=C\CCCCC)=O)O/C=C\CCCCCCCC/C=C\CCCCCC)OP([O-])(=O)OCC[N+](C)(C)C
Compound: 3-Sulfodeoxycholic acid
SMILES: C1[C@H](C[C@@]2([C@](C1)([C@@]3([C@@](CC2)([C@]4(C([C@H](C3)O)[C@H](CC4)[C@@H](CCC(O)=O)C)[H])[H])[H])C)[H])OS(=O)(O)=O
Compound: Ropinirole hydrochloride
SMILES: C=12C(CCN(CCC)CCC)=CC=CC1NC(C2)=O.Cl
Compound: TG(18:2(9Z,12Z)/14:0/18:2(9Z,12Z))[iso3]
SMILES: C([C@@](COC(CCCCCCC/C=C\C/C=C\CCCCC)=O)(OC(CCCCCCCCCCCCC)=O)[H])OC(CCCCCCC/C=C\C/C=C\CCCCC)=O
Compound: TG(18:2(9Z,12Z)/16:0/20:2(11Z,14Z))[iso6]
SMILES: C([C@@](COC(CCCCCCC/C=C\C/C=C\CCCCC)=O)(OC(CCCCCCCCCCCCCCC)=O)[H])OC(CCCCCCCCC/C=C\C/C=C\CCCCC)=O
Compound: TG(18:2(9Z,12Z)/16:0/18:3(9Z,12Z,15Z))[iso6]
SMILES: C([C@@](COC(CCCCCCC/C=C\C/C=C\CCCCC)=O)(OC(CCCCCCCCCCCCCCC)=O)[H])OC(CCCCCCC/C=C\C/C=C\C/C=C\CC)=O
Compound: PC(20:4(5Z,8Z,11Z,14Z)/P-18:0)
SMILES: C(C(COC(CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)O/C=C\CCCCCCCCCCCCCCCC)OP([O-])(=O)OCC[N+](C)(C)C
Compound: PC(20:4(5Z,8Z,11Z,14Z)/P-18:1(11Z))
SMILES: C(C(COC(CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)O/C=C\CCCCCCCC/C=C\CCCCCC)OP([O-])(=O)OCC[N+](C)(C)C
Compound: PC(20:4(5Z,8Z,11Z,14Z)/P-16:0)
SMILES: C(C(COC(CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)O/C=C\CCCCCCCCCCCCCC)OP([O-])(=O)OCC[N+](C)(C)C
Compound: PC(20:4(5Z,8Z,11Z,14Z)/P-18:1(9Z))
SMILES: C(C(COC(CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)O/C=C\CCCCCC/C=C\CCCCCCCC)OP([O-])(=O)OCC[N+](C)(C)C
Compound: PC(20:4(8Z,11Z,14Z,17Z)/14:0)
SMILES: C([C@@](COC(CCCCCC/C=C\C/C=C\C/C=C\C/C=C\CC)=O)(OC(CCCCCCCCCCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C
Compound: TG(18:2(9Z,12Z)/18:0/18:3(9Z,12Z,15Z))[iso6]
SMILES: C([C@@](COC(CCCCCCC/C=C\C/C=C\CCCCC)=O)(OC(CCCCCCCCCCCCCCCCC)=O)[H])OC(CCCCCCC/C=C\C/C=C\C/C=C\CC)=O
Compound: TG(18:2(9Z,12Z)/18:1(11Z)/18:2(9Z,12Z))[iso3]
SMILES: C([C@@](COC(CCCCCCC/C=C\C/C=C\CCCCC)=O)(OC(CCCCCCCCC/C=C\CCCCCC)=O)[H])OC(CCCCCCC/C=C\C/C=C\CCCCC)=O
Compound: (S)-ropivacaine
SMILES: CCCN1CCCC[C@H]1C(=O)Nc1c(C)cccc1C
Compound: 1-Octen-3-one
SMILES: CCCCCC(C=C)=O
Compound: TG(18:1(9Z)/18:1(9Z)/18:3(9Z,12Z,15Z))[iso3]
SMILES: C([C@@](COC(CCCCCCC/C=C\CCCCCCCC)=O)(OC(CCCCCCC/C=C\CCCCCCCC)=O)[H])OC(CCCCCCC/C=C\C/C=C\C/C=C\CC)=O
Compound: O-Desmethylangolensin
SMILES: O=C(C(C1=CC=C(O)C=C1)C)C2=C(O)C=C(O)C=C2
Compound: (±)-cis-Linalyl oxide
SMILES: O1[C@@](CC[C@@H]1C(O)(C)C)(C=C)C
Compound: PC(20:4(5Z,8Z,11Z,14Z)/22:0)
SMILES: C([C@@](COC(CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)(OC(CCCCCCCCCCCCCCCCCCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C
Compound: PC(20:4(8Z,11Z,14Z,17Z)/22:0)
SMILES: C([C@@](COC(CCCCCC/C=C\C/C=C\C/C=C\C/C=C\CC)=O)(OC(CCCCCCCCCCCCCCCCCCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C
Compound: PC(14:1(9Z)/18:2(9Z,12Z))
SMILES: C([C@@](COC(CCCCCCC/C=C\CCCC)=O)(OC(CCCCCCC/C=C\C/C=C\CCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C
Compound: PC(14:1(9Z)/18:0)
SMILES: C([C@@](COC(CCCCCCC/C=C\CCCC)=O)(OC(CCCCCCCCCCCCCCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C
Compound: PC(14:1(9Z)/16:1(9Z))
SMILES: C([C@@](COC(CCCCCCC/C=C\CCCC)=O)(OC(CCCCCCC/C=C\CCCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C
Compound: PC(20:4(8Z,11Z,14Z,17Z)/16:0)
SMILES: C([C@@](COC(CCCCCC/C=C\C/C=C\C/C=C\C/C=C\CC)=O)(OC(CCCCCCCCCCCCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C
Compound: Roridin A
SMILES: C[C@@H](O)[C@@H]1OCC[C@@H](C)[C@H](O)C(=O)OC[C@]23CCC(C)=C[C@H]2O[C@@H]2C[C@@H](OC(=O)\C=C/C=C/1)[C@@]3(C)[C@@]21CO1
Compound: PC(20:4(8Z,11Z,14Z,17Z)/18:0)
SMILES: C([C@@](COC(CCCCCC/C=C\C/C=C\C/C=C\C/C=C\CC)=O)(OC(CCCCCCCCCCCCCCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C
Compound: PC(20:4(8Z,11Z,14Z,17Z)/16:1(9Z))
SMILES: C([C@@](COC(CCCCCC/C=C\C/C=C\C/C=C\C/C=C\CC)=O)(OC(CCCCCCC/C=C\CCCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C
Compound: 2-methylfuran
SMILES: CC1=CC=CO1
Compound: PC(20:4(8Z,11Z,14Z,17Z)/18:1(9Z))
SMILES: C([C@@](COC(CCCCCC/C=C\C/C=C\C/C=C\C/C=C\CC)=O)(OC(CCCCCCC/C=C\CCCCCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C
Compound: PC(20:4(8Z,11Z,14Z,17Z)/18:1(11Z))
SMILES: C([C@@](COC(CCCCCC/C=C\C/C=C\C/C=C\C/C=C\CC)=O)(OC(CCCCCCCCC/C=C\CCCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C
Compound: PC(20:4(8Z,11Z,14Z,17Z)/18:2(9Z,12Z))
SMILES: C([C@@](COC(CCCCCC/C=C\C/C=C\C/C=C\C/C=C\CC)=O)(OC(CCCCCCC/C=C\C/C=C\CCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C
Compound: PC(14:1(9Z)/20:3(8Z,11Z,14Z))
SMILES: C([C@@](COC(CCCCCCC/C=C\CCCC)=O)(OC(CCCCCC/C=C\C/C=C\C/C=C\CCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C
Compound: PC(14:1(9Z)/20:3(5Z,8Z,11Z))
SMILES: C([C@@](COC(CCCCCCC/C=C\CCCC)=O)(OC(CCC/C=C\C/C=C\C/C=C\CCCCCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C
Compound: PC(14:1(9Z)/20:2(11Z,14Z))
SMILES: C([C@@](COC(CCCCCCC/C=C\CCCC)=O)(OC(CCCCCCCCC/C=C\C/C=C\CCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C
Compound: PC(14:1(9Z)/20:1(11Z))
SMILES: C([C@@](COC(CCCCCCC/C=C\CCCC)=O)(OC(CCCCCCCCC/C=C\CCCCCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C
Compound: rosiglitazone maleate
SMILES: [H+].[H+].[O-]C(=O)\C=C/C([O-])=O.CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1
Compound: PC(14:1(9Z)/22:0)
SMILES: C([C@@](COC(CCCCCCC/C=C\CCCC)=O)(OC(CCCCCCCCCCCCCCCCCCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C
Compound: 1-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-1-penten-3-one
SMILES: CCC(/C=C/C1=C(C)CCCC1(C)C)=O
Compound: PC(20:4(8Z,11Z,14Z,17Z)/P-18:1(9Z))
SMILES: C(C(COC(CCCCCC/C=C\C/C=C\C/C=C\C/C=C\CC)=O)O/C=C\CCCCCC/C=C\CCCCCCCC)OP([O-])(=O)OCC[N+](C)(C)C
Compound: PC(20:4(8Z,11Z,14Z,17Z)/P-18:1(11Z))
SMILES: C(C(COC(CCCCCC/C=C\C/C=C\C/C=C\C/C=C\CC)=O)O/C=C\CCCCCCCC/C=C\CCCCCC)OP([O-])(=O)OCC[N+](C)(C)C
Compound: PC(20:5(5Z,8Z,11Z,14Z,17Z)/18:0)
SMILES: C([C@@](COC(CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=O)(OC(CCCCCCCCCCCCCCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C
Compound: PC(20:5(5Z,8Z,11Z,14Z,17Z)/16:1(9Z))
SMILES: C([C@@](COC(CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=O)(OC(CCCCCCC/C=C\CCCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C
Compound: PC(20:5(5Z,8Z,11Z,14Z,17Z)/16:0)
SMILES: C([C@@](COC(CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=O)(OC(CCCCCCCCCCCCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C
Compound: PC(20:5(5Z,8Z,11Z,14Z,17Z)/18:1(11Z))
SMILES: C([C@@](COC(CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=O)(OC(CCCCCCCCC/C=C\CCCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C
Compound: PC(14:1(9Z)/20:0)
SMILES: C([C@@](COC(CCCCCCC/C=C\CCCC)=O)(OC(CCCCCCCCCCCCCCCCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C
Compound: PC(14:1(9Z)/22:5(7Z,10Z,13Z,16Z,19Z))
SMILES: C([C@@](COC(CCCCCCC/C=C\CCCC)=O)(OC(CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C
Compound: rosinidin
SMILES: COc1cc(O)c2cc(O)c([o+]c2c1)-c1ccc(O)c(OC)c1
Compound: PC(14:1(9Z)/22:5(4Z,7Z,10Z,13Z,16Z))
SMILES: C([C@@](COC(CCCCCCC/C=C\CCCC)=O)(OC(CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C
Compound: PC(14:1(9Z)/P-18:0)
SMILES: C(C(COC(CCCCCCC/C=C\CCCC)=O)O/C=C\CCCCCCCCCCCCCCCC)OP([O-])(=O)OCC[N+](C)(C)C
Compound: PC(20:4(8Z,11Z,14Z,17Z)/P-16:0)
SMILES: C(C(COC(CCCCCC/C=C\C/C=C\C/C=C\C/C=C\CC)=O)O/C=C\CCCCCCCCCCCCCC)OP([O-])(=O)OCC[N+](C)(C)C
Compound: PC(20:4(8Z,11Z,14Z,17Z)/P-18:0)
SMILES: C(C(COC(CCCCCC/C=C\C/C=C\C/C=C\C/C=C\CC)=O)O/C=C\CCCCCCCCCCCCCCCC)OP([O-])(=O)OCC[N+](C)(C)C
Compound: PC(14:1(9Z)/22:1(13Z))
SMILES: C([C@@](COC(CCCCCCC/C=C\CCCC)=O)(OC(CCCCCCCCCCC/C=C\CCCCCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C
Compound: PC(14:1(9Z)/22:2(13Z,16Z))
SMILES: C([C@@](COC(CCCCCCC/C=C\CCCC)=O)(OC(CCCCCCCCCCC/C=C\C/C=C\CCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C
Compound: PC(14:1(9Z)/22:4(7Z,10Z,13Z,16Z))
SMILES: C([C@@](COC(CCCCCCC/C=C\CCCC)=O)(OC(CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C
Compound: 2-Amino-4-hydroxy-6-pteridinecarboxylic acid
SMILES: N=1C=C(N=C2C1N=C(NC2=O)N)C(O)=O
Compound: DG(20:1(11Z)/16:1(9Z)/0:0)
SMILES: O(C[C@](CO)(OC(CCCCCCC/C=C\CCCCCC)=O)[H])C(CCCCCCCCC/C=C\CCCCCCCC)=O
Compound: DG(20:1(11Z)/16:0/0:0)
SMILES: O(C[C@](CO)(OC(CCCCCCCCCCCCCCC)=O)[H])C(CCCCCCCCC/C=C\CCCCCCCC)=O
Compound: TG(16:0/16:0/18:3(9Z,12Z,15Z))[iso3]
SMILES: C([C@@](COC(CCCCCCCCCCCCCCC)=O)(OC(CCCCCCCCCCCCCCC)=O)[H])OC(CCCCCCC/C=C\C/C=C\C/C=C\CC)=O
Compound: TG(16:0/16:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))[iso3]
SMILES: C([C@@](COC(CCCCCCCCCCCCCCC)=O)(OC(CCCCCCCCCCCCCCC)=O)[H])OC(CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=O
Compound: DG(20:1(11Z)/14:1(9Z)/0:0)
SMILES: O(C[C@](CO)(OC(CCCCCCC/C=C\CCCC)=O)[H])C(CCCCCCCCC/C=C\CCCCCCCC)=O
Compound: TG(16:0/14:0/18:2(9Z,12Z))[iso6]
SMILES: C([C@@](COC(CCCCCCCCCCCCCCC)=O)(OC(CCCCCCCCCCCCC)=O)[H])OC(CCCCCCC/C=C\C/C=C\CCCCC)=O
Compound: DG(20:1(11Z)/14:0/0:0)
SMILES: O(C[C@](CO)(OC(CCCCCCCCCCCCC)=O)[H])C(CCCCCCCCC/C=C\CCCCCCCC)=O
Compound: TG(16:0/16:0/18:1(11Z))[iso3]
SMILES: C([C@@](COC(CCCCCCCCCCCCCCC)=O)(OC(CCCCCCCCCCCCCCC)=O)[H])OC(CCCCCCCCC/C=C\CCCCCC)=O
Compound: TG(16:0/14:0/18:1(9Z))[iso6]
SMILES: C([C@@](COC(CCCCCCCCCCCCCCC)=O)(OC(CCCCCCCCCCCCC)=O)[H])OC(CCCCCCC/C=C\CCCCCCCC)=O
Compound: Tuftsin
SMILES: C[C@@H](O)[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(O)=O
Compound: LysoPC(24:1(15Z))
SMILES: C([C@](COC(CCCCCCCCCCCCC/C=C\CCCCCCCC)=O)([H])O)OP([O-])(=O)OCC[N+](C)(C)C
Compound: 3-Oxoglutaric acid
SMILES: O=C(CC(O)=O)CC(O)=O
Compound: DG(20:0/20:4(8Z,11Z,14Z,17Z)/0:0)
SMILES: C([C@@](COC(CCCCCCCCCCCCCCCCCCC)=O)(OC(CCCCCC/C=C\C/C=C\C/C=C\C/C=C\CC)=O)[H])O
Compound: LysoPC(22:2(13Z,16Z))
SMILES: C([C@@](COC(CCCCCCCCCCC/C=C\C/C=C\CCCCC)=O)(O)[H])OP([O-])(=O)OCC[N+](C)(C)C
Compound: 6-Methylnicotinamide
SMILES: O=C(N)C1=C(N=CC=C1)CC
Compound: (R)-N-Methylsalsolinol
SMILES: C1(=C(C=C2C(=C1)CCN([C@@H]2C)C)O)O
Compound: pyroglutamylglutamine
SMILES: C([C@H]1NC(CC1)=O)(=O)N[C@H](C(O)=O)CCC(=O)N
Compound: DG(20:1(11Z)/18:1(11Z)/0:0)
SMILES: O(C[C@](CO)(OC(CCCCCCCCC/C=C\CCCCCC)=O)[H])C(CCCCCCCCC/C=C\CCCCCCCC)=O
Compound: DG(20:1(11Z)/18:0/0:0)
SMILES: O(C[C@](CO)(OC(CCCCCCCCCCCCCCCCC)=O)[H])C(CCCCCCCCC/C=C\CCCCCCCC)=O
Compound: DG(20:1(11Z)/18:2(9Z,12Z)/0:0)
SMILES: O(C[C@](CO)(OC(CCCCCCC/C=C\C/C=C\CCCCC)=O)[H])C(CCCCCCCCC/C=C\CCCCCCCC)=O
Compound: Rosmarinine
SMILES: C\C=C1\C[C@@H](C)[C@@](C)(O)C(=O)OC[C@H]2[C@H](O)CN3CC[C@@H](OC1=O)[C@@H]23
Compound: DG(20:1(11Z)/18:1(9Z)/0:0)
SMILES: O(C[C@](CO)(OC(CCCCCCC/C=C\CCCCCCCC)=O)[H])C(CCCCCCCCC/C=C\CCCCCCCC)=O
Compound: DG(20:1(11Z)/18:3(9Z,12Z,15Z)/0:0)
SMILES: O(C[C@](CO)(OC(CCCCCCC/C=C\C/C=C\C/C=C\CC)=O)[H])C(CCCCCCCCC/C=C\CCCCCCCC)=O
Compound: DG(20:1(11Z)/18:3(6Z,9Z,12Z)/0:0)
SMILES: O(C[C@](CO)(OC(CCCC/C=C\C/C=C\C/C=C\CCCCC)=O)[H])C(CCCCCCCCC/C=C\CCCCCCCC)=O
Compound: DG(20:1(11Z)/18:4(6Z,9Z,12Z,15Z)/0:0)
SMILES: O(C[C@](CO)(OC(CCCC/C=C\C/C=C\C/C=C\C/C=C\CC)=O)[H])C(CCCCCCCCC/C=C\CCCCCCCC)=O
Compound: Butyl 2-methylbutanoate
SMILES: CCCCOC(C(C)CC)=O
Compound: ethyl cyclohexanecarboxylate
SMILES: CCOC(=O)C1CCCCC1
Compound: DG(18:4(6Z,9Z,12Z,15Z)/20:2(11Z,14Z)/0:0)
SMILES: O(C[C@](CO)(OC(CCCCCCCCC/C=C\C/C=C\CCCCC)=O)[H])C(CCCC/C=C\C/C=C\C/C=C\C/C=C\CC)=O
Compound: TG(18:1(9Z)/18:1(9Z)/18:3(6Z,9Z,12Z))[iso6]
SMILES: C([C@@](COC(CCCCCCC/C=C\CCCCCCCC)=O)(OC(CCCCCCC/C=C\CCCCCCCC)=O)[H])OC(CCCC/C=C\C/C=C\C/C=C\CCCCC)=O
Compound: TG(18:1(9Z)/18:1(11Z)/18:2(9Z,12Z))[iso6]
SMILES: C([C@@](COC(CCCCCCC/C=C\CCCCCCCC)=O)(OC(CCCCCCCCC/C=C\CCCCCC)=O)[H])OC(CCCCCCC/C=C\C/C=C\CCCCC)=O
Compound: DG(18:4(6Z,9Z,12Z,15Z)/20:1(11Z)/0:0)
SMILES: O(C[C@](CO)(OC(CCCCCCCCC/C=C\CCCCCCCC)=O)[H])C(CCCC/C=C\C/C=C\C/C=C\C/C=C\CC)=O
Compound: TG(18:1(9Z)/18:1(11Z)/18:1(9Z))[iso3]
SMILES: C([C@@](COC(CCCCCCC/C=C\CCCCCCCC)=O)(OC(CCCCCCCCC/C=C\CCCCCC)=O)[H])OC(CCCCCCC/C=C\CCCCCCCC)=O
Compound: TG(18:1(9Z)/18:0/18:3(9Z,12Z,15Z))[iso6]
SMILES: C([C@@](COC(CCCCCCC/C=C\CCCCCCCC)=O)(OC(CCCCCCCCCCCCCCCCC)=O)[H])OC(CCCCCCC/C=C\C/C=C\C/C=C\CC)=O
Compound: TG(18:1(9Z)/16:0/22:5(7Z,10Z,13Z,16Z,19Z))[iso6]
SMILES: C([C@@](COC(CCCCCCC/C=C\CCCCCCCC)=O)(OC(CCCCCCCCCCCCCCC)=O)[H])OC(CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=O
Compound: TG(18:1(9Z)/16:0/20:5(5Z,8Z,11Z,14Z,17Z))[iso6]
SMILES: C([C@@](COC(CCCCCCC/C=C\CCCCCCCC)=O)(OC(CCCCCCCCCCCCCCC)=O)[H])OC(CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=O
Compound: DG(18:4(6Z,9Z,12Z,15Z)/22:2(13Z,16Z)/0:0)
SMILES: O(C[C@](CO)(OC(CCCCCCCCCCC/C=C\C/C=C\CCCCC)=O)[H])C(CCCC/C=C\C/C=C\C/C=C\C/C=C\CC)=O
Compound: DG(18:4(6Z,9Z,12Z,15Z)/22:0/0:0)
SMILES: O(C[C@](CO)(OC(CCCCCCCCCCCCCCCCCCCCC)=O)[H])C(CCCC/C=C\C/C=C\C/C=C\C/C=C\CC)=O
Compound: TG(18:1(9Z)/16:0/18:3(9Z,12Z,15Z))[iso6]
SMILES: C([C@@](COC(CCCCCCC/C=C\CCCCCCCC)=O)(OC(CCCCCCCCCCCCCCC)=O)[H])OC(CCCCCCC/C=C\C/C=C\C/C=C\CC)=O
Compound: TG(18:1(9Z)/16:0/20:2(11Z,14Z))[iso6]
SMILES: C([C@@](COC(CCCCCCC/C=C\CCCCCCCC)=O)(OC(CCCCCCCCCCCCCCC)=O)[H])OC(CCCCCCCCC/C=C\C/C=C\CCCCC)=O
Compound: TG(18:1(9Z)/14:0/20:4(5Z,8Z,11Z,14Z))[iso6]
SMILES: C([C@@](COC(CCCCCCC/C=C\CCCCCCCC)=O)(OC(CCCCCCCCCCCCC)=O)[H])OC(CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O
Compound: TG(18:1(11Z)/18:0/18:2(9Z,12Z))[iso6]
SMILES: C([C@@](COC(CCCCCCCCC/C=C\CCCCCC)=O)(OC(CCCCCCCCCCCCCCCCC)=O)[H])OC(CCCCCCC/C=C\C/C=C\CCCCC)=O
Compound: rotenonone
SMILES: [H][C@@]1(Cc2c(O1)ccc1c2oc2c(c3cc(OC)c(OC)cc3oc2=O)c1=O)C(C)=C
Compound: TG(18:1(11Z)/18:0/18:1(9Z))[iso6]
SMILES: C([C@@](COC(CCCCCCCCC/C=C\CCCCCC)=O)(OC(CCCCCCCCCCCCCCCCC)=O)[H])OC(CCCCCCC/C=C\CCCCCCCC)=O
Compound: DG(18:4(6Z,9Z,12Z,15Z)/16:0/0:0)
SMILES: O(C[C@](CO)(OC(CCCCCCCCCCCCCCC)=O)[H])C(CCCC/C=C\C/C=C\C/C=C\C/C=C\CC)=O
Compound: TG(18:1(9Z)/14:0/18:2(9Z,12Z))[iso6]
SMILES: C([C@@](COC(CCCCCCC/C=C\CCCCCCCC)=O)(OC(CCCCCCCCCCCCC)=O)[H])OC(CCCCCCC/C=C\C/C=C\CCCCC)=O
Compound: TG(18:1(9Z)/14:0/18:1(9Z))[iso3]
SMILES: C([C@@](COC(CCCCCCC/C=C\CCCCCCCC)=O)(OC(CCCCCCCCCCCCC)=O)[H])OC(CCCCCCC/C=C\CCCCCCCC)=O
Compound: TG(18:1(11Z)/16:1(9Z)/18:1(9Z))[iso6]
SMILES: C([C@@](COC(CCCCCCCCC/C=C\CCCCCC)=O)(OC(CCCCCCC/C=C\CCCCCC)=O)[H])OC(CCCCCCC/C=C\CCCCCCCC)=O
Compound: TG(18:1(11Z)/16:1(9Z)/18:1(11Z))[iso3]
SMILES: C([C@@](COC(CCCCCCCCC/C=C\CCCCCC)=O)(OC(CCCCCCC/C=C\CCCCCC)=O)[H])OC(CCCCCCCCC/C=C\CCCCCC)=O
Compound: TG(18:1(11Z)/18:0/18:1(11Z))[iso3]
SMILES: C([C@@](COC(CCCCCCCCC/C=C\CCCCCC)=O)(OC(CCCCCCCCCCCCCCCCC)=O)[H])OC(CCCCCCCCC/C=C\CCCCCC)=O
Compound: TG(18:1(11Z)/16:1(9Z)/18:2(9Z,12Z))[iso6]
SMILES: C([C@@](COC(CCCCCCCCC/C=C\CCCCCC)=O)(OC(CCCCCCC/C=C\CCCCCC)=O)[H])OC(CCCCCCC/C=C\C/C=C\CCCCC)=O
Compound: DG(18:4(6Z,9Z,12Z,15Z)/20:0/0:0)
SMILES: O(C[C@](CO)(OC(CCCCCCCCCCCCCCCCCCC)=O)[H])C(CCCC/C=C\C/C=C\C/C=C\C/C=C\CC)=O
Compound: DG(18:4(6Z,9Z,12Z,15Z)/18:0/0:0)
SMILES: O(C[C@](CO)(OC(CCCCCCCCCCCCCCCCC)=O)[H])C(CCCC/C=C\C/C=C\C/C=C\C/C=C\CC)=O
Compound: rottlerin
SMILES: CC(=O)c1c(O)c(C)c(O)c(Cc2c(O)c3C=CC(C)(C)Oc3c(C(=O)\C=C\c3ccccc3)c2O)c1O
Compound: PC(16:0/20:4(8Z,11Z,14Z,17Z))
SMILES: C([C@@](COC(CCCCCCCCCCCCCCC)=O)(OC(CCCCCC/C=C\C/C=C\C/C=C\C/C=C\CC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C
Compound: DG(18:4(6Z,9Z,12Z,15Z)/18:1(11Z)/0:0)
SMILES: O(C[C@](CO)(OC(CCCCCCCCC/C=C\CCCCCC)=O)[H])C(CCCC/C=C\C/C=C\C/C=C\C/C=C\CC)=O
Compound: DG(18:4(6Z,9Z,12Z,15Z)/18:1(9Z)/0:0)
SMILES: O(C[C@](CO)(OC(CCCCCCC/C=C\CCCCCCCC)=O)[H])C(CCCC/C=C\C/C=C\C/C=C\C/C=C\CC)=O
Compound: TG(18:1(11Z)/16:0/18:3(9Z,12Z,15Z))[iso6]
SMILES: C([C@@](COC(CCCCCCCCC/C=C\CCCCCC)=O)(OC(CCCCCCCCCCCCCCC)=O)[H])OC(CCCCCCC/C=C\C/C=C\C/C=C\CC)=O
Compound: TG(18:1(11Z)/16:0/20:4(5Z,8Z,11Z,14Z))[iso6]
SMILES: C([C@@](COC(CCCCCCCCC/C=C\CCCCCC)=O)(OC(CCCCCCCCCCCCCCC)=O)[H])OC(CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O
Compound: TG(18:1(11Z)/14:0/18:1(11Z))[iso3]
SMILES: C([C@@](COC(CCCCCCCCC/C=C\CCCCCC)=O)(OC(CCCCCCCCCCCCC)=O)[H])OC(CCCCCCCCC/C=C\CCCCCC)=O
Compound: DG(20:0/16:1(9Z)/0:0)
SMILES: C([C@@](COC(CCCCCCCCCCCCCCCCCCC)=O)(OC(CCCCCCC/C=C\CCCCCC)=O)[H])O
Compound: TG(18:0/16:0/18:3(9Z,12Z,15Z))[iso6]
SMILES: C([C@@](COC(CCCCCCCCCCCCCCCCC)=O)(OC(CCCCCCCCCCCCCCC)=O)[H])OC(CCCCCCC/C=C\C/C=C\C/C=C\CC)=O
Compound: TG(18:0/16:0/18:1(11Z))[iso6]
SMILES: C([C@@](COC(CCCCCCCCCCCCCCCCC)=O)(OC(CCCCCCCCCCCCCCC)=O)[H])OC(CCCCCCCCC/C=C\CCCCCC)=O
Compound: TG(18:1(11Z)/16:0/18:1(9Z))[iso6]
SMILES: C([C@@](COC(CCCCCCCCC/C=C\CCCCCC)=O)(OC(CCCCCCCCCCCCCCC)=O)[H])OC(CCCCCCC/C=C\CCCCCCCC)=O
Compound: (-)-camphene
SMILES: CC1(C)[C@H]2CC[C@H](C2)C1=C
Compound: Rotundifolone
SMILES: CC(C)=C1CC[C@]2(C)O[C@@H]2C1=O
Compound: DG(20:0/18:2(9Z,12Z)/0:0)
SMILES: C([C@@](COC(CCCCCCCCCCCCCCCCCCC)=O)(OC(CCCCCCC/C=C\C/C=C\CCCCC)=O)[H])O
Compound: TG(18:1(11Z)/16:0/18:1(11Z))[iso3]
SMILES: C([C@@](COC(CCCCCCCCC/C=C\CCCCCC)=O)(OC(CCCCCCCCCCCCCCC)=O)[H])OC(CCCCCCCCC/C=C\CCCCCC)=O
Compound: DG(20:0/18:0/0:0)
SMILES: C([C@@](COC(CCCCCCCCCCCCCCCCCCC)=O)(OC(CCCCCCCCCCCCCCCCC)=O)[H])O
Compound: TG(18:1(11Z)/14:0/18:2(9Z,12Z))[iso3]
SMILES: C([C@@](COC(CCCCCCCCC/C=C\CCCCCC)=O)(OC(CCCCCCCCCCCCC)=O)[H])OC(CCCCCCC/C=C\C/C=C\CCCCC)=O
Compound: DG(20:0/18:1(11Z)/0:0)
SMILES: C([C@@](COC(CCCCCCCCCCCCCCCCCCC)=O)(OC(CCCCCCCCC/C=C\CCCCCC)=O)[H])O
Compound: TG(18:1(11Z)/14:0/18:1(9Z))[iso6]
SMILES: C([C@@](COC(CCCCCCCCC/C=C\CCCCCC)=O)(OC(CCCCCCCCCCCCC)=O)[H])OC(CCCCCCC/C=C\CCCCCCCC)=O
Compound: DG(20:0/18:4(6Z,9Z,12Z,15Z)/0:0)
SMILES: C([C@@](COC(CCCCCCCCCCCCCCCCCCC)=O)(OC(CCCC/C=C\C/C=C\C/C=C\C/C=C\CC)=O)[H])O
Compound: 3-Methylthiophene
SMILES: CC=1C=CSC1
Compound: DG(20:0/18:3(6Z,9Z,12Z)/0:0)
SMILES: C([C@@](COC(CCCCCCCCCCCCCCCCCCC)=O)(OC(CCCC/C=C\C/C=C\C/C=C\CCCCC)=O)[H])O
Compound: PC(16:0/P-16:0)
SMILES: C(C(COC(CCCCCCCCCCCCCCC)=O)O/C=C\CCCCCCCCCCCCCC)OP([O-])(=O)OCC[N+](C)(C)C
Compound: Rotundioside B
SMILES: CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OS([O-])(=O)=O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(=O)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O
Compound: DG(20:0/18:3(9Z,12Z,15Z)/0:0)
SMILES: C([C@@](COC(CCCCCCCCCCCCCCCCCCC)=O)(OC(CCCCCCC/C=C\C/C=C\C/C=C\CC)=O)[H])O
Compound: TG(18:1(11Z)/16:0/18:2(9Z,12Z))[iso3]
SMILES: C([C@@](COC(CCCCCCCCC/C=C\CCCCCC)=O)(OC(CCCCCCCCCCCCCCC)=O)[H])OC(CCCCCCC/C=C\C/C=C\CCCCC)=O
Compound: 1-Methylpyrrole
SMILES: CN1C=CC=C1
Compound: PC(16:0/P-18:1(11Z))
SMILES: C(C(COC(CCCCCCCCCCCCCCC)=O)O/C=C\CCCCCCCC/C=C\CCCCCC)OP([O-])(=O)OCC[N+](C)(C)C
Compound: PC(16:0/P-18:1(9Z))
SMILES: C(C(COC(CCCCCCCCCCCCCCC)=O)O/C=C\CCCCCC/C=C\CCCCCCCC)OP([O-])(=O)OCC[N+](C)(C)C
Compound: methylpyrazine
SMILES: CC1=CN=CC=N1
Compound: TG(18:0/14:0/18:2(9Z,12Z))[iso6]
SMILES: C([C@@](COC(CCCCCCCCCCCCCCCCC)=O)(OC(CCCCCCCCCCCCC)=O)[H])OC(CCCCCCC/C=C\C/C=C\CCCCC)=O
Compound: TG(16:1(9Z)/14:0/18:1(9Z))[iso6]
SMILES: C([C@@](COC(CCCCCCC/C=C\CCCCCC)=O)(OC(CCCCCCCCCCCCC)=O)[H])OC(CCCCCCC/C=C\CCCCCCCC)=O
Compound: TG(16:1(9Z)/14:0/18:1(11Z))[iso6]
SMILES: C([C@@](COC(CCCCCCC/C=C\CCCCCC)=O)(OC(CCCCCCCCCCCCC)=O)[H])OC(CCCCCCCCC/C=C\CCCCCC)=O
Compound: TG(16:1(9Z)/16:0/18:1(11Z))[iso6]
SMILES: C([C@@](COC(CCCCCCC/C=C\CCCCCC)=O)(OC(CCCCCCCCCCCCCCC)=O)[H])OC(CCCCCCCCC/C=C\CCCCCC)=O
Compound: TG(16:1(9Z)/18:0/18:1(11Z))[iso6]
SMILES: C([C@@](COC(CCCCCCC/C=C\CCCCCC)=O)(OC(CCCCCCCCCCCCCCCCC)=O)[H])OC(CCCCCCCCC/C=C\CCCCCC)=O
Compound: TG(16:1(9Z)/16:0/18:3(9Z,12Z,15Z))[iso6]
SMILES: C([C@@](COC(CCCCCCC/C=C\CCCCCC)=O)(OC(CCCCCCCCCCCCCCC)=O)[H])OC(CCCCCCC/C=C\C/C=C\C/C=C\CC)=O
Compound: TG(18:0/14:0/18:0)[iso3]
SMILES: C([C@@](COC(CCCCCCCCCCCCCCCCC)=O)(OC(CCCCCCCCCCCCC)=O)[H])OC(CCCCCCCCCCCCCCCCC)=O
Compound: TG(18:0/14:0/16:1(9Z))[iso6]
SMILES: C([C@@](COC(CCCCCCCCCCCCCCCCC)=O)(OC(CCCCCCCCCCCCC)=O)[H])OC(CCCCCCC/C=C\CCCCCC)=O
Compound: TG(18:0/14:0/18:1(9Z))[iso6]
SMILES: C([C@@](COC(CCCCCCCCCCCCCCCCC)=O)(OC(CCCCCCCCCCCCC)=O)[H])OC(CCCCCCC/C=C\CCCCCCCC)=O
Compound: TG(18:0/14:0/18:1(11Z))[iso6]
SMILES: C([C@@](COC(CCCCCCCCCCCCCCCCC)=O)(OC(CCCCCCCCCCCCC)=O)[H])OC(CCCCCCCCC/C=C\CCCCCC)=O
Compound: DG(20:0/14:0/0:0)
SMILES: C([C@@](COC(CCCCCCCCCCCCCCCCCCC)=O)(OC(CCCCCCCCCCCCC)=O)[H])O
Compound: DG(20:0/14:1(9Z)/0:0)
SMILES: C([C@@](COC(CCCCCCCCCCCCCCCCCCC)=O)(OC(CCCCCCC/C=C\CCCC)=O)[H])O
Compound: DG(20:0/16:0/0:0)
SMILES: C([C@@](COC(CCCCCCCCCCCCCCCCCCC)=O)(OC(CCCCCCCCCCCCCCC)=O)[H])O
Compound: CE(10:0)
SMILES: O(C1CC=2C(C3C(C4C(C(CC4)C(CCCC(C)C)C)(CC3)C)CC2)(CC1)C)C(=O)CCCCCCCCC
Compound: Roxburghine B
SMILES: COC(=O)C1=CN2CCc3c([nH]c4ccccc34)[C@@]2(C)[C@@H]2CN3CCc4c([nH]c5ccccc45)[C@H]3C[C@H]12
Compound: DG(20:2(11Z,14Z)/18:0/0:0)
SMILES: C([C@@](COC(CCCCCCCCC/C=C\C/C=C\CCCCC)=O)(OC(CCCCCCCCCCCCCCCCC)=O)[H])O
Compound: DG(20:2(11Z,14Z)/16:0/0:0)
SMILES: C([C@@](COC(CCCCCCCCC/C=C\C/C=C\CCCCC)=O)(OC(CCCCCCCCCCCCCCC)=O)[H])O
Compound: DG(20:2(11Z,14Z)/16:1(9Z)/0:0)
SMILES: C([C@@](COC(CCCCCCCCC/C=C\C/C=C\CCCCC)=O)(OC(CCCCCCC/C=C\CCCCCC)=O)[H])O
Compound: DG(20:2(11Z,14Z)/14:1(9Z)/0:0)
SMILES: C([C@@](COC(CCCCCCCCC/C=C\C/C=C\CCCCC)=O)(OC(CCCCCCC/C=C\CCCC)=O)[H])O
Compound: DG(20:2(11Z,14Z)/14:0/0:0)
SMILES: C([C@@](COC(CCCCCCCCC/C=C\C/C=C\CCCCC)=O)(OC(CCCCCCCCCCCCC)=O)[H])O
Compound: DG(20:2(11Z,14Z)/20:2(11Z,14Z)/0:0)
SMILES: C([C@@](COC(CCCCCCCCC/C=C\C/C=C\CCCCC)=O)(OC(CCCCCCCCC/C=C\C/C=C\CCCCC)=O)[H])O
Compound: DG(20:2(11Z,14Z)/18:1(9Z)/0:0)
SMILES: C([C@@](COC(CCCCCCCCC/C=C\C/C=C\CCCCC)=O)(OC(CCCCCCC/C=C\CCCCCCCC)=O)[H])O
Compound: DG(20:2(11Z,14Z)/18:1(11Z)/0:0)
SMILES: C([C@@](COC(CCCCCCCCC/C=C\C/C=C\CCCCC)=O)(OC(CCCCCCCCC/C=C\CCCCCC)=O)[H])O
Compound: DG(20:2(11Z,14Z)/18:3(6Z,9Z,12Z)/0:0)
SMILES: C([C@@](COC(CCCCCCCCC/C=C\C/C=C\CCCCC)=O)(OC(CCCC/C=C\C/C=C\C/C=C\CCCCC)=O)[H])O
Compound: DG(20:2(11Z,14Z)/18:2(9Z,12Z)/0:0)
SMILES: C([C@@](COC(CCCCCCCCC/C=C\C/C=C\CCCCC)=O)(OC(CCCCCCC/C=C\C/C=C\CCCCC)=O)[H])O
Compound: Royleanone
SMILES: CC(C)C1=C(O)C(=O)C2=C(CC[C@H]3C(C)(C)CCC[C@]23C)C1=O
Compound: DG(20:2(11Z,14Z)/18:4(6Z,9Z,12Z,15Z)/0:0)
SMILES: C([C@@](COC(CCCCCCCCC/C=C\C/C=C\CCCCC)=O)(OC(CCCC/C=C\C/C=C\C/C=C\C/C=C\CC)=O)[H])O
Compound: DG(20:2(11Z,14Z)/18:3(9Z,12Z,15Z)/0:0)
SMILES: C([C@@](COC(CCCCCCCCC/C=C\C/C=C\CCCCC)=O)(OC(CCCCCCC/C=C\C/C=C\C/C=C\CC)=O)[H])O
Compound: DG(20:2(11Z,14Z)/20:5(5Z,8Z,11Z,14Z,17Z)/0:0)
SMILES: C([C@@](COC(CCCCCCCCC/C=C\C/C=C\CCCCC)=O)(OC(CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=O)[H])O
Compound: DG(20:2(11Z,14Z)/20:4(8Z,11Z,14Z,17Z)/0:0)
SMILES: C([C@@](COC(CCCCCCCCC/C=C\C/C=C\CCCCC)=O)(OC(CCCCCC/C=C\C/C=C\C/C=C\C/C=C\CC)=O)[H])O
Compound: (-)-7,7-Dimethyl-2-methylenebicyclo[2.2.1]heptane
SMILES: C=C1CC2CCC1C2(C)C
Compound: DG(20:2(11Z,14Z)/20:4(5Z,8Z,11Z,14Z)/0:0)
SMILES: C([C@@](COC(CCCCCCCCC/C=C\C/C=C\CCCCC)=O)(OC(CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)[H])O
Compound: DG(20:3(5Z,8Z,11Z)/16:1(9Z)/0:0)
SMILES: O(C[C@](CO)(OC(CCCCCCC/C=C\CCCCCC)=O)[H])C(CCC/C=C\C/C=C\C/C=C\CCCCCCCC)=O
Compound: DG(20:3(5Z,8Z,11Z)/16:0/0:0)
SMILES: O(C[C@](CO)(OC(CCCCCCCCCCCCCCC)=O)[H])C(CCC/C=C\C/C=C\C/C=C\CCCCCCCC)=O
Compound: DG(20:3(5Z,8Z,11Z)/18:1(11Z)/0:0)
SMILES: O(C[C@](CO)(OC(CCCCCCCCC/C=C\CCCCCC)=O)[H])C(CCC/C=C\C/C=C\C/C=C\CCCCCCCC)=O
Compound: DG(20:3(5Z,8Z,11Z)/18:0/0:0)
SMILES: O(C[C@](CO)(OC(CCCCCCCCCCCCCCCCC)=O)[H])C(CCC/C=C\C/C=C\C/C=C\CCCCCCCC)=O
Compound: DG(20:3(5Z,8Z,11Z)/14:0/0:0)
SMILES: O(C[C@](CO)(OC(CCCCCCCCCCCCC)=O)[H])C(CCC/C=C\C/C=C\C/C=C\CCCCCCCC)=O
Compound: DG(20:3(5Z,8Z,11Z)/14:1(9Z)/0:0)
SMILES: O(C[C@](CO)(OC(CCCCCCC/C=C\CCCC)=O)[H])C(CCC/C=C\C/C=C\C/C=C\CCCCCCCC)=O
Compound: 2,5-dimethylfuran
SMILES: CC1=CC=C(C)O1
Compound: 2,3-Octanedione
SMILES: CCCCCC(C(C)=O)=O
Compound: (Z)-oct-2-en-1-ol
SMILES: OC/C=C\CCCCC
Compound: DG(20:1(11Z)/20:5(5Z,8Z,11Z,14Z,17Z)/0:0)
SMILES: O(C[C@](CO)(OC(CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=O)[H])C(CCCCCCCCC/C=C\CCCCCCCC)=O
Compound: DG(20:1(11Z)/20:3(5Z,8Z,11Z)/0:0)
SMILES: O(C[C@](CO)(OC(CCC/C=C\C/C=C\C/C=C\CCCCCCCC)=O)[H])C(CCCCCCCCC/C=C\CCCCCCCC)=O
Compound: DG(20:1(11Z)/20:3(8Z,11Z,14Z)/0:0)
SMILES: O(C[C@](CO)(OC(CCCCCC/C=C\C/C=C\C/C=C\CCCCC)=O)[H])C(CCCCCCCCC/C=C\CCCCCCCC)=O
Compound: 2-Ethylhexanoic acid
SMILES: CCCCC(CC)C(=O)O
Compound: Dihydro-2(3H)-thiophenone
SMILES: C1CC(=O)SC1
Compound: Chenodeoxycholic acid 3-sulfate
SMILES: [C@H]1(CC[C@@]2([C@]3(CC[C@@]4([C@H](CC[C@]4([C@@]3([C@@H](C[C@@]2(C1)[H])O)[H])[H])[C@@H](CCC(=O)O)C)C)[H])C)OS(=O)(=O)O
Compound: beta-Neoclovene
SMILES: C123C(C(C(C1)(C)C)CC2)(CCCC3=C)C
Compound: PC(22:0/14:1(9Z))
SMILES: C([C@@](COC(CCCCCCCCCCCCCCCCCCCCC)=O)(OC(CCCCCCC/C=C\CCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C
Compound: PC(20:5(5Z,8Z,11Z,14Z,17Z)/P-18:1(9Z))
SMILES: C(C(COC(CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=O)O/C=C\CCCCCC/C=C\CCCCCCCC)OP([O-])(=O)OCC[N+](C)(C)C
Compound: PC(20:5(5Z,8Z,11Z,14Z,17Z)/P-18:1(11Z))
SMILES: C(C(COC(CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=O)O/C=C\CCCCCCCC/C=C\CCCCCC)OP([O-])(=O)OCC[N+](C)(C)C
Compound: PC(20:5(5Z,8Z,11Z,14Z,17Z)/P-18:0)
SMILES: C(C(COC(CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=O)O/C=C\CCCCCCCCCCCCCCCC)OP([O-])(=O)OCC[N+](C)(C)C
Compound: PC(20:5(5Z,8Z,11Z,14Z,17Z)/P-16:0)
SMILES: C(C(COC(CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=O)O/C=C\CCCCCCCCCCCCCC)OP([O-])(=O)OCC[N+](C)(C)C
Compound: PC(22:0/18:3(9Z,12Z,15Z))
SMILES: C([C@@](COC(CCCCCCCCCCCCCCCCCCCCC)=O)(OC(CCCCCCC/C=C\C/C=C\C/C=C\CC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C
Compound: PC(22:0/18:3(6Z,9Z,12Z))
SMILES: C([C@@](COC(CCCCCCCCCCCCCCCCCCCCC)=O)(OC(CCCC/C=C\C/C=C\C/C=C\CCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C
Compound: rubixanthin
SMILES: CC(C)=CCC\C(C)=C\C=C\C(C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C1=C(C)C[C@@H](O)CC1(C)C
Compound: PC(22:0/20:2(11Z,14Z))
SMILES: C([C@@](COC(CCCCCCCCCCCCCCCCCCCCC)=O)(OC(CCCCCCCCC/C=C\C/C=C\CCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C
Compound: PG(16:1(9Z)/20:3(5Z,8Z,11Z))
SMILES: C([C@@](COC(CCCCCCC/C=C\CCCCCC)=O)(OC(CCC/C=C\C/C=C\C/C=C\CCCCCCCC)=O)[H])OP(=O)(O)OC[C@@](CO)([H])O
Compound: PG(16:1(9Z)/20:4(5Z,8Z,11Z,14Z))
SMILES: C([C@@](COC(CCCCCCC/C=C\CCCCCC)=O)(OC(CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)[H])OP(=O)(O)OC[C@@](CO)([H])O
Compound: PG(16:1(9Z)/20:3(8Z,11Z,14Z))
SMILES: C([C@@](COC(CCCCCCC/C=C\CCCCCC)=O)(OC(CCCCCC/C=C\C/C=C\C/C=C\CCCCC)=O)[H])OP(=O)(O)OC[C@@](CO)([H])O
Compound: PG(16:1(9Z)/22:4(7Z,10Z,13Z,16Z))
SMILES: C([C@@](COC(CCCCCCC/C=C\CCCCCC)=O)(OC(CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)[H])OP(=O)(O)OC[C@@](CO)([H])O
Compound: PG(16:1(9Z)/22:5(4Z,7Z,10Z,13Z,16Z))
SMILES: C([C@@](COC(CCCCCCC/C=C\CCCCCC)=O)(OC(CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)[H])OP(=O)(O)OC[C@@](CO)([H])O
Compound: PG(16:1(9Z)/22:5(7Z,10Z,13Z,16Z,19Z))
SMILES: C([C@@](COC(CCCCCCC/C=C\CCCCCC)=O)(OC(CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=O)[H])OP(=O)(O)OC[C@@](CO)([H])O
Compound: PC(20:2(11Z,14Z)/16:0)
SMILES: C([C@@](COC(CCCCCCCCC/C=C\C/C=C\CCCCC)=O)(OC(CCCCCCCCCCCCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C
Compound: PC(20:2(11Z,14Z)/16:1(9Z))
SMILES: C([C@@](COC(CCCCCCCCC/C=C\C/C=C\CCCCC)=O)(OC(CCCCCCC/C=C\CCCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C
Compound: 25,26-dihydroxyvitamin D
SMILES: C1CC(\C(\C[C@H]1O)=C/C=C\2/CC[C@]3([C@](C2)(CC[C@@]3([C@H](C)CCCC(CO)(C)O)[H])[H])C)=C
Compound: rubrofusarin
SMILES: O1C2=C(C(C=C1C)=O)C(=C3C(=CC(=CC3=C2)OC)O)O
Compound: PC(20:2(11Z,14Z)/18:1(9Z))
SMILES: C([C@@](COC(CCCCCCCCC/C=C\C/C=C\CCCCC)=O)(OC(CCCCCCC/C=C\CCCCCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C
Compound: PC(20:2(11Z,14Z)/18:2(9Z,12Z))
SMILES: C([C@@](COC(CCCCCCCCC/C=C\C/C=C\CCCCC)=O)(OC(CCCCCCC/C=C\C/C=C\CCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C
Compound: PC(20:2(11Z,14Z)/18:1(11Z))
SMILES: C([C@@](COC(CCCCCCCCC/C=C\C/C=C\CCCCC)=O)(OC(CCCCCCCCC/C=C\CCCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C
Compound: PC(20:2(11Z,14Z)/18:4(6Z,9Z,12Z,15Z))
SMILES: C([C@@](COC(CCCCCCCCC/C=C\C/C=C\CCCCC)=O)(OC(CCCC/C=C\C/C=C\C/C=C\C/C=C\CC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C
Compound: PC(20:2(11Z,14Z)/18:3(6Z,9Z,12Z))
SMILES: C([C@@](COC(CCCCCCCCC/C=C\C/C=C\CCCCC)=O)(OC(CCCC/C=C\C/C=C\C/C=C\CCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C
Compound: PC(20:2(11Z,14Z)/18:3(9Z,12Z,15Z))
SMILES: C([C@@](COC(CCCCCCCCC/C=C\C/C=C\CCCCC)=O)(OC(CCCCCCC/C=C\C/C=C\C/C=C\CC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C
Compound: 2-Methylpropyl 3-methylbutanoate
SMILES: CC(C)CC(=O)OCC(C)C
Compound: cotinine N-oxide
SMILES: CN1[C@@](CCC1=O)(C2=C[N+](=CC=C2)[O-])[H]
Compound: PG(16:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))
SMILES: C([C@@](COC(CCCCCCCCCCCCCCC)=O)(OC(CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=O)[H])OP(=O)(O)OC[C@@](CO)([H])O
Compound: PG(16:0/22:5(7Z,10Z,13Z,16Z,19Z))
SMILES: C([C@@](COC(CCCCCCCCCCCCCCC)=O)(OC(CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=O)[H])OP(=O)(O)OC[C@@](CO)([H])O
Compound: Rufloxacin
SMILES: CN1CCN(CC1)c1c(F)cc2c3c1SCCn3cc(C(O)=O)c2=O
Compound: PG(16:0/22:5(4Z,7Z,10Z,13Z,16Z))
SMILES: C([C@@](COC(CCCCCCCCCCCCCCC)=O)(OC(CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)[H])OP(=O)(O)OC[C@@](CO)([H])O
Compound: PG(16:0/22:4(7Z,10Z,13Z,16Z))
SMILES: C([C@@](COC(CCCCCCCCCCCCCCC)=O)(OC(CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)[H])OP(=O)(O)OC[C@@](CO)([H])O
Compound: PG(16:1(9Z)/18:1(11Z))
SMILES: C([C@@](COC(CCCCCCC/C=C\CCCCCC)=O)(OC(CCCCCCCCC/C=C\CCCCCC)=O)[H])OP(=O)(O)OC[C@@](CO)([H])O
Compound: PG(16:1(9Z)/18:1(9Z))
SMILES: C([C@@](COC(CCCCCCC/C=C\CCCCCC)=O)(OC(CCCCCCC/C=C\CCCCCCCC)=O)[H])OP(=O)(O)OC[C@@](CO)([H])O
Compound: PC(20:1(11Z)/P-16:0)
SMILES: C(C(COC(CCCCCCCCC/C=C\CCCCCCCC)=O)O/C=C\CCCCCCCCCCCCCC)OP([O-])(=O)OCC[N+](C)(C)C
Compound: PC(20:2(11Z,14Z)/14:0)
SMILES: C([C@@](COC(CCCCCCCCC/C=C\C/C=C\CCCCC)=O)(OC(CCCCCCCCCCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C
Compound: PC(20:2(11Z,14Z)/14:1(9Z))
SMILES: C([C@@](COC(CCCCCCCCC/C=C\C/C=C\CCCCC)=O)(OC(CCCCCCC/C=C\CCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C
Compound: PC(20:1(11Z)/22:0)
SMILES: C([C@@](COC(CCCCCCCCC/C=C\CCCCCCCC)=O)(OC(CCCCCCCCCCCCCCCCCCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C
Compound: PC(20:1(11Z)/22:1(13Z))
SMILES: C([C@@](COC(CCCCCCCCC/C=C\CCCCCCCC)=O)(OC(CCCCCCCCCCC/C=C\CCCCCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C
Compound: urolithin A 3-O-glucuronide
SMILES: [C@H]1(O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)C(=O)O)OC=2C=C3OC(C=4C=C(C=CC4C3=CC2)O)=O
Compound: Rugosal
SMILES: CC(C)[C@H]1CC[C@]2(C)C[C@@H]3OO[C@]12[C@@H](O)C=C3C=O
Compound: PC(20:1(11Z)/20:2(11Z,14Z))
SMILES: C([C@@](COC(CCCCCCCCC/C=C\CCCCCCCC)=O)(OC(CCCCCCCCC/C=C\C/C=C\CCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C
Compound: PC(20:1(11Z)/18:3(6Z,9Z,12Z))
SMILES: C([C@@](COC(CCCCCCCCC/C=C\CCCCCCCC)=O)(OC(CCCC/C=C\C/C=C\C/C=C\CCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C
Compound: PC(20:1(11Z)/18:3(9Z,12Z,15Z))
SMILES: C([C@@](COC(CCCCCCCCC/C=C\CCCCCCCC)=O)(OC(CCCCCCC/C=C\C/C=C\C/C=C\CC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C
Compound: PC(20:1(11Z)/18:4(6Z,9Z,12Z,15Z))
SMILES: C([C@@](COC(CCCCCCCCC/C=C\CCCCCCCC)=O)(OC(CCCC/C=C\C/C=C\C/C=C\C/C=C\CC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C
Compound: SM C16:1
SMILES: O(P(O)(=O)OCC[N+](C)(C)C)C[C@@H]([C@@H](CCCCCCC\C=C\CCCCCCC)O)NC(CCCCCCC\C=C\CCCCCC)=O
Compound: PC(20:1(11Z)/18:2(9Z,12Z))
SMILES: C([C@@](COC(CCCCCCCCC/C=C\CCCCCCCC)=O)(OC(CCCCCCC/C=C\C/C=C\CCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C
Compound: PC(20:3(5Z,8Z,11Z)/18:3(9Z,12Z,15Z))
SMILES: C([C@@](COC(CCC/C=C\C/C=C\C/C=C\CCCCCCCC)=O)(OC(CCCCCCC/C=C\C/C=C\C/C=C\CC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C
Compound: PC(20:3(5Z,8Z,11Z)/18:3(6Z,9Z,12Z))
SMILES: C([C@@](COC(CCC/C=C\C/C=C\C/C=C\CCCCCCCC)=O)(OC(CCCC/C=C\C/C=C\C/C=C\CCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C
Compound: PC(20:3(5Z,8Z,11Z)/20:0)
SMILES: C([C@@](COC(CCC/C=C\C/C=C\C/C=C\CCCCCCCC)=O)(OC(CCCCCCCCCCCCCCCCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C
Compound: PC(20:3(5Z,8Z,11Z)/18:1(11Z))
SMILES: C([C@@](COC(CCC/C=C\C/C=C\C/C=C\CCCCCCCC)=O)(OC(CCCCCCCCC/C=C\CCCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C
Compound: Rugosin D
SMILES: Oc1cc(cc(O)c1O)C(=O)O[C@@H]1O[C@@H]2COC(=O)c3cc(Oc4c(O)c(O)c(O)cc4C(=O)O[C@@H]4O[C@@H]5COC(=O)c6cc(O)c(O)c(O)c6-c6c(O)c(O)c(O)cc6C(=O)O[C@H]5[C@H](OC(=O)c5cc(O)c(O)c(O)c5)[C@H]4OC(=O)c4cc(O)c(O)c(O)c4)c(O)c(O)c3-c3c(O)c(O)c(O)cc3C(=O)O[C@H]2[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H]1OC(=O)c1cc(O)c(O)c(O)c1
Compound: PI(20:4(5Z,8Z,11Z,14Z)/18:0)
SMILES: [C@@H]1(C(C(C([C@H](C1O)O)O)O)O)OP(OC[C@@](COC(CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)(OC(CCCCCCCCCCCCCCCCC)=O)[H])(O)=O
Compound: PC(20:3(5Z,8Z,11Z)/18:0)
SMILES: C([C@@](COC(CCC/C=C\C/C=C\C/C=C\CCCCCCCC)=O)(OC(CCCCCCCCCCCCCCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C
Compound: PI(20:4(5Z,8Z,11Z,14Z)/16:0)
SMILES: [C@@H]1(C(C(C([C@H](C1O)O)O)O)O)OP(OC[C@@](COC(CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)(OC(CCCCCCCCCCCCCCC)=O)[H])(O)=O
Compound: PC(20:3(5Z,8Z,11Z)/18:2(9Z,12Z))
SMILES: C([C@@](COC(CCC/C=C\C/C=C\C/C=C\CCCCCCCC)=O)(OC(CCCCCCC/C=C\C/C=C\CCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C
Compound: PI(20:3(8Z,11Z,14Z)/20:3(8Z,11Z,14Z))
SMILES: [C@@H]1(C(C(C([C@H](C1O)O)O)O)O)OP(OC[C@@](COC(CCCCCC/C=C\C/C=C\C/C=C\CCCCC)=O)(OC(CCCCCC/C=C\C/C=C\C/C=C\CCCCC)=O)[H])(O)=O
Compound: PC(20:3(5Z,8Z,11Z)/18:1(9Z))
SMILES: C([C@@](COC(CCC/C=C\C/C=C\C/C=C\CCCCCCCC)=O)(OC(CCCCCCC/C=C\CCCCCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C