MonarchInit/C3PO huggingface dataset:
Compound: 12beta,16beta,20R-trihydroxy-cholest-1,4-dien-3-one
SMILES: O[C@H]1[C@]2([C@]([C@]3([C@](C1)([C@@]4(C(CC3)=CC(=O)C=C4)C)[H])[H])(C[C@H](O)[C@@]2([C@](O)(CCCC(C)C)C)[H])[H])C
Compound: (24R,25R)-25,26-epoxy-1alpha,24-dihydroxyvitamin D3 / (24R,25R)-25,26-epoxy-1alpha,24-dihydroxycholecalciferol
SMILES: O1[C@@]([C@H](O)CC[C@H]([C@@]2([C@@]3([C@@](CC2)(/C(/CCC3)=C/C=C\4/C[C@@H](O)C[C@H](O)C4=C)[H])C)[H])C)(C1)C
Compound: (24R,25S)-25,26-epoxy-1alpha,24-dihydroxyvitamin D3 / (24R,25S)-25,26-epoxy-1alpha,24-dihydroxycholecalciferol
SMILES: O1[C@]([C@H](O)CC[C@H]([C@@]2([C@@]3([C@@](CC2)(/C(/CCC3)=C/C=C\4/C[C@@H](O)C[C@H](O)C4=C)[H])C)[H])C)(C1)C
Compound: (24S,25R)-25,26-epoxy-1alpha,24-dihydroxyvitamin D3 / (24S,25R)-25,26-epoxy-1alpha,24-dihydroxycholecalciferol
SMILES: O1[C@@]([C@@H](O)CC[C@H]([C@@]2([C@@]3([C@@](CC2)(/C(/CCC3)=C/C=C\4/C[C@@H](O)C[C@H](O)C4=C)[H])C)[H])C)(C1)C
Compound: 6-phospho-2-dehydro-3-deoxy-D-galactonic acid
SMILES: O[C@H](COP(O)(O)=O)[C@H](O)CC(=O)C(O)=O
Compound: (24S,25S)-25,26-epoxy-1alpha,24-dihydroxyvitamin D3 / (24S,25S)-25,26-epoxy-1alpha,24-dihydroxycholecalciferol
SMILES: O1[C@]([C@@H](O)CC[C@H]([C@@]2([C@@]3([C@@](CC2)(/C(/CCC3)=C/C=C\4/C[C@@H](O)C[C@H](O)C4=C)[H])C)[H])C)(C1)C
Compound: 1alpha,25-dihydroxy-18-oxovitamin D3 / 1alpha,25-dihydroxy-18-oxocholecalciferol
SMILES: O=C[C@@]12[C@](CC[C@]1(/C(/CCC2)=C/C=C\3/C[C@@H](O)C[C@H](O)C3=C)[H])([C@@H](CCCC(O)(C)C)C)[H]
Compound: (23S,25R)-25-hydroxyvitamin D3 26,23-lactol / (23S,25R)-25-hydroxycholecalciferol 26,23-lactol
SMILES: O1[C@@H](C[C@H]([C@@]2([C@@]3([C@@](CC2)(/C(/CCC3)=C/C=C\4/C[C@@H](O)CCC4=C)[H])C)[H])C)C[C@@](O)(C1O)C
Compound: (22E)-(24R)-1alpha,24,25-trihydroxy-22,23-didehydrovitamin D3 / (22E)-(24R)-1alpha,24,25-trihydroxy-22,23-didehydrocholecalciferol
SMILES: O[C@H](\C=C\[C@H]([C@@]1([C@@]2([C@@](CC1)(/C(/CCC2)=C/C=C\3/C[C@@H](O)C[C@H](O)C3=C)[H])C)[H])C)C(O)(C)C
Compound: (22E)-(24S)-1alpha,24,25-trihydroxy-22,23-didehydrovitamin D3 / (22E)-(24S)-1alpha,24,25-trihydroxy-22,23-didehydrocholecalciferol
SMILES: O[C@@H](\C=C\[C@H]([C@@]1([C@@]2([C@@](CC1)(/C(/CCC2)=C/C=C\3/C[C@@H](O)C[C@H](O)C3=C)[H])C)[H])C)C(O)(C)C
Compound: (22E)-(25R)-1alpha,25,26-trihydroxy-22,23-didehydrovitamin D3 / (22E)-(25R)-1alpha,25,26-trihydroxy-22,23-didehydrocholecalciferol
SMILES: O[C@](C\C=C\[C@H]([C@@]1([C@@]2([C@@](CC1)(/C(/CCC2)=C/C=C\3/C[C@@H](O)C[C@H](O)C3=C)[H])C)[H])C)(CO)C
Compound: (22E)-(25S)-1alpha,25,26-trihydroxy-22,23-didehydrovitamin D3 / (22E)-(25S)-1alpha,25,26-trihydroxy-22,23-didehydrocholecalciferol
SMILES: O[C@@](C\C=C\[C@H]([C@@]1([C@@]2([C@@](CC1)(/C(/CCC2)=C/C=C\3/C[C@@H](O)C[C@H](O)C3=C)[H])C)[H])C)(CO)C
Compound: Solagenin
SMILES: O1[C@@]2([C@@]([C@@]3([C@]([C@]4([C@@]([C@@]5([C@@]([C@@H](O)C4)(CC(=O)CC5)[H])C)(CC3)[H])[H])(C2)[H])C)([C@@H]([C@]16OC[C@H](CC6)C)C)[H])[H]
Compound: Sisalagenin
SMILES: O1[C@@]2([C@@]([C@@]3([C@]([C@]4([C@@]([C@@]5([C@@](CC4)(C[C@@H](O)CC5)[H])C)(CC3=O)[H])[H])(C2)[H])C)([C@@H]([C@]16OC[C@H](CC6)C)C)[H])[H]
Compound: Yuccagenin
SMILES: O1[C@@]2([C@@]([C@@]3([C@]([C@]4([C@](CC3)([C@@]5(C(=CC4)C[C@@H](O)[C@H](O)C5)C)[H])[H])(C2)[H])C)([C@@H]([C@]16OC[C@@H](CC6)C)C)[H])[H]
Compound: 4-chlorobenzoate
SMILES: [O-]C(=O)c1ccc(Cl)cc1
Compound: Prazerigenin A
SMILES: O1[C@@]2([C@@]([C@@]3([C@](O)([C@]4([C@](CC3)([C@@]5(C(=CC4)C[C@@H](O)CC5)C)[H])[H])C2)C)([C@@H]([C@]16OC[C@@H](CC6)C)C)[H])[H]
Compound: Epiruscogenin
SMILES: O1[C@@]2([C@@]([C@@]3([C@]([C@]4([C@](CC3)([C@@]5(C(=CC4)C[C@H](O)C[C@H]5O)C)[H])[H])(C2)[H])C)([C@@H]([C@]16OC[C@@H](CC6)C)C)[H])[H]
Compound: Arginyl-Alanine
SMILES: O=C(NC(C)C(O)=O)C(N)CCCN=C(N)N
Compound: 2,3-Dihydrothiophene
SMILES: S1CCC=C1
Compound: 5-Ethyl-4-methylthiazole
SMILES: S1C(CC)=C(N=C1)C
Compound: 2-Ethyl-4-methylthiazole
SMILES: S1C(=NC(=C1)C)CC
Compound: 4-Ethyl-2-methylthiazole
SMILES: S1C(=NC(CC)=C1)C
Compound: 4-Ethyl-5-methylthiazole
SMILES: S1C(=C(N=C1)CC)C
Compound: 5-Ethyl-2-methylthiazole
SMILES: S1C(CC)=CN=C1C
Compound: Thiiranebutanenitrile
SMILES: S1C(C1)CCCC#N
Compound: 3-dehydrosphinganine
SMILES: CCCCCCCCCCCCCCCC(=O)[C@@H](N)CO
Compound: 7-Nonene-3,5-diyn-1-ol
SMILES: OCCC#CC#C\C=C\C
Compound: m-Methylacetophenone
SMILES: O=C(C=1C=C(C=CC1)C)C
Compound: (Z)-4-(1-Propenyl)phenol
SMILES: OC1=CC=C(C=C1)/C=C\C
Compound: (4-Methylphenyl)acetaldehyde
SMILES: O=CCC1=CC=C(C=C1)C
Compound: 2,4-Dimethylbenzaldehyde
SMILES: O=CC1=C(C=C(C=C1)C)C
Compound: o-Vinylanisole
SMILES: O(C=1C(=CC=CC1)C=C)C
Compound: 4'-Methylacetophenone
SMILES: O=C(C1=CC=C(C=C1)C)C
Compound: 2beta-chloro-1alpha,25-dihydroxyvitamin D3
SMILES: Cl[C@@H]1[C@H](O)C\C(=C\C=C/2\[C@]3([C@@]([C@](CC3)([C@@H](CCCC(O)(C)C)C)[H])(CCC2)C)[H])\C([C@H]1O)=C
Compound: 24-(dimethoxyphosphoryl)-25,26,27-trinorvitamin D3 / 24-(dimethoxyphosphoryl)-25,26,27-trinorcholecalciferol
SMILES: P(OC)(OC)(=O)CCC[C@H]([C@@]1([C@@]2([C@@](CC1)(/C(/CCC2)=C/C=C\3/C[C@@H](O)CCC3=C)[H])C)[H])C
Compound: 2alpha-chloro-1beta,25-dihydroxyvitamin D3 / 2alpha-chloro-1beta,25-dihydroxycholecalciferol
SMILES: Cl[C@H]1[C@H](O)C\C(=C\C=C/2\[C@]3([C@@]([C@](CC3)([C@@H](CCCC(O)(C)C)C)[H])(CCC2)C)[H])\C([C@@H]1O)=C
Compound: cellobiono-1,5-lactone
SMILES: OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)C(=O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O
Compound: PS(14:0/22:2(13Z,16Z))
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC)COC(=O)CCCCCCCCCCCCC)(OC[C@H](N)C(O)=O)(O)=O
Compound: PS(14:1(9Z)/22:1(11Z))
SMILES: P(OC[C@H](OC(=O)CCCCCCCCC/C=C\CCCCCCCCCC)COC(=O)CCCCCCC/C=C\CCCC)(OC[C@H](N)C(O)=O)(O)=O
Compound: PS(16:0/20:2(11Z,14Z))
SMILES: P(OC[C@H](OC(=O)CCCCCCCCC/C=C\C/C=C\CCCCC)COC(=O)CCCCCCCCCCCCCCC)(OC[C@H](N)C(O)=O)(O)=O
Compound: PS(16:1(9Z)/20:1(11Z))
SMILES: P(OC[C@H](OC(=O)CCCCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCC/C=C\CCCCCC)(OC[C@H](N)C(O)=O)(O)=O
Compound: PS(17:1(9Z)/19:1(9Z))
SMILES: P(OC[C@H](OC(=O)CCCCCCC/C=C\CCCCCCCCC)COC(=O)CCCCCCC/C=C\CCCCCCC)(OC[C@H](N)C(O)=O)(O)=O
Compound: PS(17:2(9Z,12Z)/19:0)
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCC/C=C\C/C=C\CCCC)(OC[C@H](N)C(O)=O)(O)=O
Compound: PS(19:0/17:2(9Z,12Z))
SMILES: P(OC[C@H](OC(=O)CCCCCCC/C=C\C/C=C\CCCC)COC(=O)CCCCCCCCCCCCCCCCCC)(OC[C@H](N)C(O)=O)(O)=O
Compound: PS(19:1(9Z)/17:1(9Z))
SMILES: P(OC[C@H](OC(=O)CCCCCCC/C=C\CCCCCCC)COC(=O)CCCCCCC/C=C\CCCCCCCCC)(OC[C@H](N)C(O)=O)(O)=O
Compound: PS(20:1(11Z)/16:1(9Z))
SMILES: P(OC[C@H](OC(=O)CCCCCCC/C=C\CCCCCC)COC(=O)CCCCCCCCC/C=C\CCCCCCCC)(OC[C@H](N)C(O)=O)(O)=O
Compound: PS(20:2(11Z,14Z)/16:0)
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCC/C=C\C/C=C\CCCCC)(OC[C@H](N)C(O)=O)(O)=O
Compound: taurolithocholic acid sulfate
SMILES: [H][C@]12CC[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)CCC(=O)NCCS(O)(=O)=O)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CC[C@H](C2)OS(O)(=O)=O
Compound: PS(22:1(11Z)/14:1(9Z))
SMILES: P(OC[C@H](OC(=O)CCCCCCC/C=C\CCCC)COC(=O)CCCCCCCCC/C=C\CCCCCCCCCC)(OC[C@H](N)C(O)=O)(O)=O
Compound: PS(22:2(13Z,16Z)/14:0)
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCCCC)COC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC)(OC[C@H](N)C(O)=O)(O)=O
Compound: LBPA(16:1(9Z)/18:1(9Z))
SMILES: P(OC[C@@H](OC(=O)CCCCCCC/C=C\CCCCCCCC)CO)(OC[C@@H](OC(=O)CCCCCCC/C=C\CCCCCC)CO)(O)=O
Compound: PG(17:1(9Z)/17:1(9Z))
SMILES: P(OC[C@H](OC(=O)CCCCCCC/C=C\CCCCCCC)COC(=O)CCCCCCC/C=C\CCCCCCC)(OC[C@@H](O)CO)(O)=O
Compound: PG(22:2(13Z,16Z)/12:0)
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCC)COC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC)(OC[C@@H](O)CO)(O)=O
Compound: PG(17:0/17:2(9Z,12Z))
SMILES: P(OC[C@H](OC(=O)CCCCCCC/C=C\C/C=C\CCCC)COC(=O)CCCCCCCCCCCCCCCC)(OC[C@@H](O)CO)(O)=O
Compound: PG(17:2(9Z,12Z)/17:0)
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCCCCCCC)COC(=O)CCCCCCC/C=C\C/C=C\CCCC)(OC[C@@H](O)CO)(O)=O
Compound: PG(20:2(11Z,14Z)/14:0)
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCCCC)COC(=O)CCCCCCCCC/C=C\C/C=C\CCCCC)(OC[C@@H](O)CO)(O)=O
Compound: PG(19:1(9Z)/15:1(9Z))
SMILES: P(OC[C@H](OC(=O)CCCCCCC/C=C\CCCCC)COC(=O)CCCCCCC/C=C\CCCCCCCCC)(OC[C@@H](O)CO)(O)=O
Compound: PG(20:1(11Z)/14:1(9Z))
SMILES: P(OC[C@H](OC(=O)CCCCCCC/C=C\CCCC)COC(=O)CCCCCCCCC/C=C\CCCCCCCC)(OC[C@@H](O)CO)(O)=O
Compound: 4-methyl-2-oxopentanoate
SMILES: CC(C)CC(=O)C([O-])=O
Compound: PG(14:1(9Z)/20:1(11Z))
SMILES: P(OC[C@H](OC(=O)CCCCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCC/C=C\CCCC)(OC[C@@H](O)CO)(O)=O
Compound: PG(14:0/20:2(11Z,14Z))
SMILES: P(OC[C@H](OC(=O)CCCCCCCCC/C=C\C/C=C\CCCCC)COC(=O)CCCCCCCCCCCCC)(OC[C@@H](O)CO)(O)=O
Compound: PG(15:1(9Z)/19:1(9Z))
SMILES: P(OC[C@H](OC(=O)CCCCCCC/C=C\CCCCCCCCC)COC(=O)CCCCCCC/C=C\CCCCC)(OC[C@@H](O)CO)(O)=O
Compound: PG(12:0/22:2(13Z,16Z))
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC)COC(=O)CCCCCCCCCCC)(OC[C@@H](O)CO)(O)=O
Compound: PS(16:0/20:0)
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC)(OC[C@H](N)C(O)=O)(O)=O
Compound: PS(17:0/19:0)
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCC)(OC[C@H](N)C(O)=O)(O)=O
Compound: PS(19:0/17:0)
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCC)(OC[C@H](N)C(O)=O)(O)=O
Compound: PS(21:0/15:0)
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCC)(OC[C@H](N)C(O)=O)(O)=O
Compound: PS(22:0/14:0)
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCCC)(OC[C@H](N)C(O)=O)(O)=O
Compound: PS(20:0/16:0)
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCC)(OC[C@H](N)C(O)=O)(O)=O
Compound: digallate
SMILES: Oc1cc(cc(O)c1O)C(=O)Oc1cc(cc(O)c1O)C([O-])=O
Compound: PS(15:0/21:0)
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCC)(OC[C@H](N)C(O)=O)(O)=O
Compound: PS(14:0/22:0)
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCC)(OC[C@H](N)C(O)=O)(O)=O
Compound: PG(17:0/17:0)
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCC)(OC[C@@H](O)CO)(O)=O
Compound: PG(19:0/15:0)
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCC)(OC[C@@H](O)CO)(O)=O
Compound: PG(20:0/14:0)
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCC)(OC[C@@H](O)CO)(O)=O
Compound: PG(21:0/13:0)
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCC)(OC[C@@H](O)CO)(O)=O
Compound: PG(22:0/12:0)
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCCC)(OC[C@@H](O)CO)(O)=O
Compound: PG(12:0/22:0)
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCC)(OC[C@@H](O)CO)(O)=O
Compound: PG(13:0/21:0)
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCC)(OC[C@@H](O)CO)(O)=O
Compound: PG(14:0/20:0)
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCC)(OC[C@@H](O)CO)(O)=O
Compound: UDP-2-acetamido-4-dehydro-2,6-dideoxy-beta-D-glucose
SMILES: C[C@H]1O[C@@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](NC(C)=O)[C@@H](O)C1=O
Compound: PG(15:0/19:0)
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCC)(OC[C@@H](O)CO)(O)=O
Compound: GlcCer(d16:2(4E,6E)/22:0)
SMILES: O1[C@@H]([C@@H](O)C(O)C(O)[C@@H]1OC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCCCC)[C@H](O)/C=C/C=C/CCCCCCCCC)CO
Compound: GlcCer(d14:2(4E,6E)/24:0)
SMILES: O1[C@@H]([C@@H](O)C(O)C(O)[C@@H]1OC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCCCCCC)[C@H](O)/C=C/C=C/CCCCCCC)CO
Compound: 5-Hydroxysulfamethoxazole
SMILES: S(=O)(=O)(NC1=NOC(=C1)CO)C2=CC=C(N)C=C2
Compound: Leucyl-Gamma-glutamate
SMILES: O=C(NC(=O)CCC(N)C(O)=O)C(N)CC(C)C
Compound: Lysyl-Hydroxyproline
SMILES: OC1CC(N(C1)C(=O)C(N)CCCCN)C(O)=O
Compound: Isoleucyl-Gamma-glutamate
SMILES: O=C(NC(=O)CCC(N)C(O)=O)C(N)C(CC)C
Compound: Serinyl-Isoleucine
SMILES: OC(=O)C(NC(=O)C(N)CO)C(CC)C
Compound: Pantothenamide
SMILES: OC(C(CO)(C)C)C(=O)NCCC(=O)N
Compound: L-Lysopine
SMILES: OC(=O)C(NC(C)C(O)=O)CCCCN
Compound: 1-palmitoylglycerone 3-phosphate
SMILES: CCCCCCCCCCCCCCCC(=O)OCC(=O)COP(O)(O)=O
Compound: 2S-hydroxyadipic acid
SMILES: O[C@@H](CCCC(O)=O)C(O)=O
Compound: 11E-Eicosen-1-ol
SMILES: OCCCCCCCCCC/C=C/CCCCCCCC
Compound: 15Z-Eicosen-1-ol
SMILES: OCCCCCCCCCCCCCC/C=C\CCCC
Compound: 6,14-Dimethyloctadecan-2-one
SMILES: O=C(CCCC(CCCCCCCC(CCCC)C)C)C
Compound: Phytanal
SMILES: O=CCC(CCC[C@@H](CCC[C@@H](CCCC(C)C)C)C)C
Compound: 7-Methyl-1,4,5-naphthalenetriol 4-[xylosyl-(1->6)-glucoside]
SMILES: O1C(C(O)C(O)C(O)C1OC2=C3C(=C(O)C=C2)C=C(C=C3O)C)COC4OCC(O)C(O)C4O
Compound: N,N,N-trimethyl-sphingosine
SMILES: O[C@@H]([C@@H]([N+](C)(C)C)CO)/C=C/CCCCCCCCCCCCC
Compound: 10S,11R-epoxy-punaglandin 4
SMILES: Cl[C@@]12O[C@@H]1[C@@](O)(/C(/C2=O)=C\[C@H](OC(=O)C)[C@@H](OC(=O)C)CCCC(OC)=O)C/C=C\CCCCC
Compound: 10-hydroxy-16-oxo-hexadecanoic acid
SMILES: OC(CCCCCCCCC(O)=O)CCCCCC=O
Compound: 5,8,11,14-Docosatetraynoic acid
SMILES: OC(=O)CCCC#CCC#CCC#CCC#CCCCCCCC
Compound: 6-hydroxyhexanoic acid
SMILES: OCCCCCC(O)=O
Compound: 4,7,10,13-Docosatetraynoic acid
SMILES: OC(=O)CCC#CCC#CCC#CCC#CCCCCCCCC
Compound: 7,10,13,16-Docosatetraynoic acid
SMILES: OC(=O)CCCCCC#CCC#CCC#CCC#CCCCCC
Compound: Cerotic acid(d3)
SMILES: OC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC([2H])([2H])[2H]
Compound: Ethyl 3-methyl-9H-carbazole-9-carboxylate
SMILES: O(C(=O)N1C2=C(C=3C1=CC=CC3)C=C(C=C2)C)CC
Compound: Avocadenofuran
SMILES: O1C(CCCCCCCCCCCC=C)=CC=C1
Compound: 4-hydroxy-8cis-sphingenine
SMILES: O[C@@H]([C@@H](O)[C@@H](N)CO)CCC/C=C\CCCCCCCCC
Compound: 10-alpha-methoxy-9,10-dihydrolysergol
SMILES: O(C12C(N(C[C@@H](C1)CO)C)CC=3C4=C2C=CC=C4NC3)C
Compound: Palmitoyl Serinol
SMILES: O=C(NC(CO)CO)CCCCCCCCCCCCCCC
Compound: Penaresidin A
SMILES: O[C@@H]1[C@@H](N[C@H]1CO)CCCCCCCCCC[C@@H](O)[C@@H](CC)C
Compound: Ethanolamine Oleate
SMILES: OC(=O)CCCCCCC/C=C\CCCCCCCC.OCCN
Compound: 1-hydroxy-2-Oxopropyl tetrahydropterin
SMILES: OC(C1NC2=C(NC1)N=C(NC2=O)N)C(=O)C
Compound: Cavipetin C
SMILES: O(C\C=C(\CC\C=C(\CC\C=C(\CC/C=C(\C)/C=O)/C)/C)/C)C(=O)/C(/C)=C/O
Compound: 6alpha-Hydroxy-3-oxochol-4-en-24-oic Acid
SMILES: O[C@H]1C[C@]2([C@]3([C@@]([C@](CC3)([C@@H](CCC(O)=O)C)[H])(CC[C@@]2([C@@]4(C1=CC(=O)CC4)C)[H])C)[H])[H]
Compound: 3alpha,12beta-Dihydroxy-5beta-chola-7,9(11)-dien-24-oic Acid
SMILES: O[C@H]1[C@]2([C@@](CC[C@@]2([C@@H](CCC(O)=O)C)[H])(C=3C([C@@]4([C@](CC3)(C[C@H](O)CC4)[H])C)=C1)[H])C
Compound: 6beta-Hydroxy-3-oxochol-4-en-24-oic Acid
SMILES: O[C@@H]1C[C@]2([C@]3([C@@]([C@](CC3)([C@@H](CCC(O)=O)C)[H])(CC[C@@]2([C@@]4(C1=CC(=O)CC4)C)[H])C)[H])[H]
Compound: 3alpha-Hydroxy-11-oxo-5beta-chol-8-en-24-oic Acid
SMILES: O=C1C=2[C@@]3([C@](CCC2[C@]4([C@@]([C@](CC4)([C@@H](CCC(O)=O)C)[H])(C1)C)[H])(C[C@H](O)CC3)[H])C
Compound: 12alpha-Hydroxy-3-oxochol-4-en-24-oic Acid
SMILES: O[C@@H]1[C@]2([C@]([C@]3([C@@]([C@@]4(C(CC3)=CC(=O)CC4)C)(C1)[H])[H])(CC[C@@]2([C@@H](CCC(O)=O)C)[H])[H])C
Compound: 3beta-Hydroxy-12-oxo-5beta-chol-9(11)-en-24-oic Acid
SMILES: O=C1[C@]2([C@]([C@]3(C([C@@]4([C@](CC3)(C[C@@H](O)CC4)[H])C)=C1)[H])(CC[C@@]2([C@@H](CCC(O)=O)C)[H])[H])C
Compound: 3,11-Dioxo-5beta-cholan-24-oic Acid
SMILES: O=C1[C@]2([C@]([C@]3([C@@]([C@](CC3)([C@@H](CCC(O)=O)C)[H])(C1)C)[H])(CC[C@]4([C@@]2(CCC(=O)C4)C)[H])[H])[H]
Compound: 3alpha,12alpha-Dihydroxy-5beta-chola-8,14-dien-24-oic Acid
SMILES: O[C@@H]1[C@@]2([C@](CC=C2C3=C([C@@]4([C@](CC3)(C[C@H](O)CC4)[H])C)C1)([C@@H](CCC(O)=O)C)[H])C
Compound: 3-hydroxypropanal
SMILES: [H]C(=O)CCO
Compound: 3beta-Hydroxy-19-oxochol-5-en-24-oic Acid
SMILES: O[C@@H]1CC=2[C@@]([C@@]3([C@]([C@]4([C@@]([C@](CC4)([C@@H](CCC(O)=O)C)[H])(CC3)C)[H])(CC2)[H])[H])(CC1)C=O
Compound: PC(O-11:1(10E)/2:0)
SMILES: P(OCC[N+](C)(C)C)(OC[C@H](OC(=O)C)COCCCCCCCCCC=C)([O-])=O
Compound: 3alpha-Hydroxy-12-oxo-5beta-chol-6-en-24-oic Acid
SMILES: O=C1[C@]2([C@]([C@]3([C@@]([C@@]4([C@@](C[C@H](O)CC4)(C=C3)[H])C)(C1)[H])[H])(CC[C@@]2([C@@H](CCC(O)=O)C)[H])[H])C
Compound: 3beta-Hydroxy-11-oxo-5beta-chol-8-en-24-oic Acid
SMILES: O=C1C=2[C@@]3([C@](CCC2[C@]4([C@@]([C@](CC4)([C@@H](CCC(O)=O)C)[H])(C1)C)[H])(C[C@@H](O)CC3)[H])C
Compound: 3alpha-Hydroxy-12-oxo-5beta-chol-8(14)-en-24-oic Acid
SMILES: O=C1[C@]2(C(=C3[C@@]([C@@]4([C@](CC3)(C[C@H](O)CC4)[H])C)(C1)[H])CC[C@@]2([C@@H](CCC(O)=O)C)[H])C
Compound: 3alpha-Hydroxy-12-oxo-5beta-chol-8-en-24-oic Acid
SMILES: O=C1[C@]2([C@](C3=C([C@@]4([C@](CC3)(C[C@H](O)CC4)[H])C)C1)(CC[C@@]2([C@@H](CCC(O)=O)C)[H])[H])C
Compound: 12alpha-Hydroxy-3-oxo-5beta-chol-9(11)-en-24-oic Acid
SMILES: O[C@@H]1[C@]2([C@]([C@]3(C([C@@]4([C@](CC3)(CC(=O)CC4)[H])C)=C1)[H])(CC[C@@]2([C@@H](CCC(O)=O)C)[H])[H])C
Compound: 3alpha-Hydroxy-12-oxo-5beta-chol-7-en-24-oic Acid
SMILES: O=C1[C@]2([C@](C=3[C@@]([C@@]4([C@](CC3)(C[C@H](O)CC4)[H])C)(C1)[H])(CC[C@@]2([C@@H](CCC(O)=O)C)[H])[H])C
Compound: 3alpha-Hydroxy-7-oxo-5beta-chol-11-en-24-oic Acid
SMILES: O=C1[C@]2([C@]3([C@@]([C@](CC3)([C@@H](CCC(O)=O)C)[H])(C=C[C@@]2([C@@]4([C@](C1)(C[C@H](O)CC4)[H])C)[H])C)[H])[H]
Compound: 12beta-Hydroxy-3-oxochol-4-en-24-oic Acid
SMILES: O[C@H]1[C@]2([C@]([C@]3([C@@]([C@@]4(C(CC3)=CC(=O)CC4)C)(C1)[H])[H])(CC[C@@]2([C@@H](CCC(O)=O)C)[H])[H])C
Compound: 2-oxo-2H-pyran-4,6-dicarboxylic acid
SMILES: OC(=O)c1cc(oc(=O)c1)C(O)=O
Compound: 3alpha-Hydroxy-15-oxo-5beta-chol-8-en-24-oic Acid
SMILES: O=C1[C@@]2([C@@]([C@](C1)([C@@H](CCC(O)=O)C)[H])(CCC=3[C@@]4([C@](CCC23)(C[C@H](O)CC4)[H])C)C)[H]
Compound: 3beta-Hydroxy-7-oxochol-5-en-24-oic Acid
SMILES: O=C1[C@]2([C@]3([C@@]([C@](CC3)([C@@H](CCC(O)=O)C)[H])(CC[C@@]2([C@@]4(C(=C1)C[C@@H](O)CC4)C)[H])C)[H])[H]
Compound: 7,12-Dioxo-5alpha-cholan-24-oic Acid
SMILES: O=C1[C@]2([C@]([C@]3([C@@]([C@@]4([C@@](CC3=O)(CCCC4)[H])C)(C1)[H])[H])(CC[C@@]2([C@@H](CCC(O)=O)C)[H])[H])C
Compound: 3,7-Dioxo-5alpha-cholan-24-oic Acid
SMILES: O=C1[C@]2([C@]3([C@@]([C@](CC3)([C@@H](CCC(O)=O)C)[H])(CC[C@@]2([C@@]4([C@@](C1)(CC(=O)CC4)[H])C)[H])C)[H])[H]
Compound: 3,12-Dioxo-5alpha-cholan-24-oic Acid
SMILES: O=C1[C@]2([C@]([C@]3([C@@]([C@@]4([C@@](CC3)(CC(=O)CC4)[H])C)(C1)[H])[H])(CC[C@@]2([C@@H](CCC(O)=O)C)[H])[H])C
Compound: Ethylene carbonate
SMILES: O1CCOC1=O
Compound: 1alpha,25-Dihydroxy-16-ene-19-nor-24-oxovitamin D3
SMILES: O[C@@H]1C/C(=C\C=C/2\[C@]3([C@@](C(=CC3)[C@@H](CCC(=O)C(O)(C)C)C)(CCC2)C)[H])/C[C@@H](O)C1
Compound: (24R,25S)-25,26-epoxy-1alpha,24-dihydroxy-27-norvitamin D3 / (24R,25S)-25,26-epoxy-1alpha,24-dihydroxy-27-norcholecalciferol
SMILES: O1C([C@H](O)CC[C@H]([C@@]2([C@@]3([C@@](CC2)(/C(/CCC3)=C/C=C\4/C[C@@H](O)C[C@H](O)C4=C)[H])C)[H])C)C1
Compound: (24S,25R)-25,26-epoxy-1alpha,24-dihydroxy-27-norvitamin D3 / (24S,25R)-25,26-epoxy-1alpha,24-dihydroxy-27-norcholecalciferol
SMILES: O1C([C@@H](O)CC[C@H]([C@@]2([C@@]3([C@@](CC2)(/C(/CCC3)=C/C=C\4/C[C@@H](O)C[C@H](O)C4=C)[H])C)[H])C)C1
Compound: Bisdehydrolycopene/ Tetradehydrolycopene
SMILES: 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(\C=C\C=C(\C=C\C=C(C)C)/C)/C)/C)\C)\C
Compound: Bisdehydro-beta-carotene/ Tetradehydro-beta-carotene
SMILES: C1(CC=CC(=C1\C=C\C(\C)=C\C=C\C(=C\C=C\C=C(\C=C\C=C(\C=C\C=2C(CC=CC2C)(C)C)/C)/C)\C)C)(C)C
Compound: DG(18:2n6/0:0/22:5n6)
SMILES: O(C(=O)CCCCCCC/C=C\C/C=C\CCCCCC)C[C@@H](O)COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC
Compound: DG(18:2n6/0:0/22:5n3)
SMILES: O(C(=O)CCCCCCC/C=C\C/C=C\CCCCCC)C[C@@H](O)COC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
Compound: DG(20:2n6/0:0/22:5n3)
SMILES: O(C(=O)CCCCCCCCC/C=C\C/C=C\CCCCC)C[C@@H](O)COC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
Compound: DG(20:2n6/0:0/22:5n6)
SMILES: O(C(=O)CCCCCCCCC/C=C\C/C=C\CCCCC)C[C@@H](O)COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC
Compound: PA(15:1(9Z)/21:0)
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCC/C=C\CCCCC)(O)(O)=O
Compound: PA(14:0/22:1(11Z))
SMILES: P(OC[C@H](OC(=O)CCCCCCCCC/C=C\CCCCCCCCCC)COC(=O)CCCCCCCCCCCCC)(O)(O)=O
Compound: PA(14:1(9Z)/22:0)
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCC/C=C\CCCC)(O)(O)=O
Compound: PA(19:0/17:1(9Z))
SMILES: P(OC[C@H](OC(=O)CCCCCCC/C=C\CCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCC)(O)(O)=O
Compound: PA(19:1(9Z)/17:0)
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCCCCCCC)COC(=O)CCCCCCC/C=C\CCCCCCCCC)(O)(O)=O
Compound: dihydrozeatin
SMILES: C[C@@H](CO)CCNc1ncnc2nc[nH]c12
Compound: DG(19:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0)[iso2]
SMILES: O(C(=O)CCCCCCC/C=C\CCCCCCCCC)C[C@@H](OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)CO
Compound: PA(21:0/15:1(9Z))
SMILES: P(OC[C@H](OC(=O)CCCCCCC/C=C\CCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCC)(O)(O)=O
Compound: PA(16:1(9Z)/20:0)
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCC/C=C\CCCCCC)(O)(O)=O
Compound: PA(17:0/19:1(9Z))
SMILES: P(OC[C@H](OC(=O)CCCCCCC/C=C\CCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCC)(O)(O)=O
Compound: PA(17:1(9Z)/19:0)
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCC/C=C\CCCCCCC)(O)(O)=O
Compound: PA(16:0/20:1(11Z))
SMILES: P(OC[C@H](OC(=O)CCCCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCCCCCCCCCC)(O)(O)=O
Compound: PA(22:1(11Z)/14:0)
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCCCC)COC(=O)CCCCCCCCC/C=C\CCCCCCCCCC)(O)(O)=O
Compound: PE(22:1(11Z)/14:1(9Z))
SMILES: P(OC[C@H](OC(=O)CCCCCCC/C=C\CCCC)COC(=O)CCCCCCCCC/C=C\CCCCCCCCCC)(OCCN)(O)=O
Compound: PC(13:0/20:2(11Z,14Z))
SMILES: P(OCC[N+](C)(C)C)(OC[C@H](OC(=O)CCCCCCCCC/C=C\C/C=C\CCCCC)COC(=O)CCCCCCCCCCCC)([O-])=O
Compound: PC(14:1(9Z)/19:1(9Z))
SMILES: P(OCC[N+](C)(C)C)(OC[C@H](OC(=O)CCCCCCC/C=C\CCCCCCCCC)COC(=O)CCCCCCC/C=C\CCCC)([O-])=O
Compound: quercetin 3,3'-bissulfate
SMILES: Oc1cc(O)c2c(c1)oc(-c1ccc(O)c(OS(O)(=O)=O)c1)c(OS(O)(=O)=O)c2=O
Compound: PC(17:1(9Z)/16:1(9Z))
SMILES: P(OCC[N+](C)(C)C)(OC[C@H](OC(=O)CCCCCCC/C=C\CCCCCC)COC(=O)CCCCCCC/C=C\CCCCCCC)([O-])=O
Compound: PC(17:2(9Z,12Z)/16:0)
SMILES: P(OCC[N+](C)(C)C)(OC[C@H](OC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCC/C=C\C/C=C\CCCC)([O-])=O
Compound: PC(18:1(9Z)/15:1(9Z))
SMILES: P(OCC[N+](C)(C)C)(OC[C@H](OC(=O)CCCCCCC/C=C\CCCCC)COC(=O)CCCCCCC/C=C\CCCCCCCC)([O-])=O
Compound: PC(15:1(9Z)/18:1(9Z))
SMILES: P(OCC[N+](C)(C)C)(OC[C@H](OC(=O)CCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCC/C=C\CCCCC)([O-])=O
Compound: PC(16:1(9Z)/17:1(9Z))
SMILES: P(OCC[N+](C)(C)C)(OC[C@H](OC(=O)CCCCCCC/C=C\CCCCCCC)COC(=O)CCCCCCC/C=C\CCCCCC)([O-])=O
Compound: PC(16:0/17:2(9Z,12Z))
SMILES: P(OCC[N+](C)(C)C)(OC[C@H](OC(=O)CCCCCCC/C=C\C/C=C\CCCC)COC(=O)CCCCCCCCCCCCCCC)([O-])=O
Compound: PE(17:2(9Z,12Z)/19:0)
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCC/C=C\C/C=C\CCCC)(OCCN)(O)=O
Compound: PE(19:0/17:2(9Z,12Z))
SMILES: P(OC[C@H](OC(=O)CCCCCCC/C=C\C/C=C\CCCC)COC(=O)CCCCCCCCCCCCCCCCCC)(OCCN)(O)=O
Compound: PE(14:1(9Z)/22:1(11Z))
SMILES: P(OC[C@H](OC(=O)CCCCCCCCC/C=C\CCCCCCCCCC)COC(=O)CCCCCCC/C=C\CCCC)(OCCN)(O)=O
Compound: PE(17:1(9Z)/19:1(9Z))
SMILES: P(OC[C@H](OC(=O)CCCCCCC/C=C\CCCCCCCCC)COC(=O)CCCCCCC/C=C\CCCCCCC)(OCCN)(O)=O
Compound: rifamycin B
SMILES: CO[C@H]1\C=C\O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)cc(OCC(O)=O)c4c3C2=O
Compound: PE(19:1(9Z)/17:1(9Z))
SMILES: P(OC[C@H](OC(=O)CCCCCCC/C=C\CCCCCCC)COC(=O)CCCCCCC/C=C\CCCCCCCCC)(OCCN)(O)=O
Compound: PC(20:2(11Z,14Z)/13:0)
SMILES: P(OCC[N+](C)(C)C)(OC[C@H](OC(=O)CCCCCCCCCCCC)COC(=O)CCCCCCCCC/C=C\C/C=C\CCCCC)([O-])=O
Compound: TG(i-22:0/i-12:0/10:0)
SMILES: O([C@@H](COC(=O)CCCCCCCCCCCCCCCCCCC(C)C)COC(=O)CCCCCCCCC)C(=O)CCCCCCCCC(C)C
Compound: TG(i-22:0/10:0/i-12:0)
SMILES: O(C(=O)CCCCCCCCCCCCCCCCCCC(C)C)C[C@H](OC(=O)CCCCCCCCC)COC(=O)CCCCCCCCC(C)C
Compound: TG(i-20:0/10:0/14:0)
SMILES: O(C(=O)CCCCCCCCCCCCCCCCC(C)C)C[C@H](OC(=O)CCCCCCCCC)COC(=O)CCCCCCCCCCCCC
Compound: TG(20:0/8:0/i-16:0)
SMILES: O(C(=O)CCCCCCCCCCCCCCCCCCC)C[C@H](OC(=O)CCCCCCC)COC(=O)CCCCCCCCCCCCC(C)C
Compound: TG(i-20:0/12:0/12:0)
SMILES: O(C(=O)CCCCCCCCCCCCCCCCC(C)C)C[C@H](OC(=O)CCCCCCCCCCC)COC(=O)CCCCCCCCCCC
Compound: TG(20:0/i-12:0/i-12:0)
SMILES: O([C@@H](COC(=O)CCCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCC(C)C)C(=O)CCCCCCCCC(C)C
Compound: TG(i-20:0/14:0/10:0)
SMILES: O([C@@H](COC(=O)CCCCCCCCCCCCCCCCC(C)C)COC(=O)CCCCCCCCC)C(=O)CCCCCCCCCCCCC
Compound: TG(i-20:0/i-12:0/12:0)
SMILES: O([C@@H](COC(=O)CCCCCCCCCCCCCCCCC(C)C)COC(=O)CCCCCCCCCCC)C(=O)CCCCCCCCC(C)C
Compound: FADH2
SMILES: Cc1cc2Nc3c([nH]c(=O)[nH]c3=O)N(C[C@H](O)[C@H](O)[C@H](O)COP(O)(=O)OP(O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n3cnc4c(N)ncnc34)c2cc1C
Compound: TG(20:0/16:0/8:0)
SMILES: O(C(=O)CCCCCCCCCCCCCCC)[C@@H](COC(=O)CCCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCC
Compound: TG(20:0/10:0/14:0)
SMILES: O(C(=O)CCCCCCCCCCCCCCCCCCC)C[C@H](OC(=O)CCCCCCCCC)COC(=O)CCCCCCCCCCCCC
Compound: TG(i-20:0/i-12:0/i-12:0)
SMILES: O([C@@H](COC(=O)CCCCCCCCCCCCCCCCC(C)C)COC(=O)CCCCCCCCC(C)C)C(=O)CCCCCCCCC(C)C
Compound: TG(i-20:0/16:0/8:0)
SMILES: O(C(=O)CCCCCCCCCCCCCCC)[C@@H](COC(=O)CCCCCCCCCCCCCCCCC(C)C)COC(=O)CCCCCCC
Compound: TG(20:0/8:0/16:0)
SMILES: O(C(=O)CCCCCCCCCCCCCCCCCCC)C[C@H](OC(=O)CCCCCCC)COC(=O)CCCCCCCCCCCCCCC
Compound: TG(20:0/10:0/i-14:0)
SMILES: O(C(=O)CCCCCCCCCCCCCCCCCCC)C[C@H](OC(=O)CCCCCCCCC)COC(=O)CCCCCCCCCCC(C)C
Compound: TG(i-20:0/8:0/16:0)
SMILES: O(C(=O)CCCCCCCCCCCCCCCCC(C)C)C[C@H](OC(=O)CCCCCCC)COC(=O)CCCCCCCCCCCCCCC
Compound: TG(i-22:0/14:0/8:0)
SMILES: O(C(=O)CCCCCCCCCCCCCCCCCCC(C)C)C[C@H](OC(=O)CCCCCCCCCCCCC)COC(=O)CCCCCCC
Compound: TG(20:0/i-14:0/10:0)
SMILES: O([C@@H](COC(=O)CCCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCC)C(=O)CCCCCCCCCCC(C)C
Compound: TG(i-20:0/10:0/i-14:0)
SMILES: O(C(=O)CCCCCCCCCCCCCCCCC(C)C)C[C@H](OC(=O)CCCCCCCCC)COC(=O)CCCCCCCCCCC(C)C
Compound: 2-hydroxycyclohexan-1-one
SMILES: OC1CCCCC1=O
Compound: TG(22:0/i-14:0/8:0)
SMILES: O(C(=O)CCCCCCCCCCC(C)C)[C@@H](COC(=O)CCCCCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCC
Compound: TG(i-22:0/8:0/14:0)
SMILES: O(C(=O)CCCCCCCCCCCCCCCCCCC(C)C)C[C@H](OC(=O)CCCCCCC)COC(=O)CCCCCCCCCCCCC
Compound: TG(22:0/10:0/12:0)
SMILES: O(C(=O)CCCCCCCCCCCCCCCCCCCCC)C[C@H](OC(=O)CCCCCCCCC)COC(=O)CCCCCCCCCCC
Compound: TG(22:0/8:0/i-14:0)
SMILES: O(C(=O)CCCCCCCCCCCCCCCCCCCCC)C[C@H](OC(=O)CCCCCCC)COC(=O)CCCCCCCCCCC(C)C
Compound: TG(22:0/8:0/14:0)
SMILES: O(C(=O)CCCCCCCCCCCCCCCCCCCCC)C[C@H](OC(=O)CCCCCCC)COC(=O)CCCCCCCCCCCCC
Compound: TG(i-24:0/10:0/10:0)
SMILES: O(C(=O)CCCCCCCCCCCCCCCCCCCCC(C)C)C[C@H](OC(=O)CCCCCCCCC)COC(=O)CCCCCCCCC
Compound: TG(i-24:0/8:0/12:0)
SMILES: O(C(=O)CCCCCCCCCCCCCCCCCCCCC(C)C)C[C@H](OC(=O)CCCCCCC)COC(=O)CCCCCCCCCCC
Compound: TG(22:0/12:0/10:0)
SMILES: O(C(=O)CCCCCCCCCCCCCCCCCCCCC)C[C@H](OC(=O)CCCCCCCCCCC)COC(=O)CCCCCCCCC
Compound: TG(a-21:0/10:0/13:0)[rac]
SMILES: O(C(=O)CCCCCCCCCCCCCCCCC(CC)C)C[C@H](OC(=O)CCCCCCCCC)COC(=O)CCCCCCCCCCCC
Compound: TG(i-21:0/8:0/a-15:0)[rac]
SMILES: O(C(=O)CCCCCCCCCCC(CC)C)C[C@@H](OC(=O)CCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCC(C)C
Compound: 4-hydroxybenzoate
SMILES: Oc1ccc(cc1)C([O-])=O
Compound: TG(21:0/15:0/8:0)
SMILES: O([C@@H](COC(=O)CCCCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCC)C(=O)CCCCCCCCCCCCCC
Compound: TG(21:0/8:0/a-15:0)[rac]
SMILES: O(C(=O)CCCCCCCCCCC(CC)C)C[C@@H](OC(=O)CCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCC
Compound: TG(a-21:0/i-13:0/10:0)[rac]
SMILES: O([C@@H](COC(=O)CCCCCCCCCCCCCCCCC(CC)C)COC(=O)CCCCCCCCC)C(=O)CCCCCCCCCC(C)C
Compound: TG(i-20:0/i-16:0/8:0)
SMILES: O(C(=O)CCCCCCCCCCCCC(C)C)[C@@H](COC(=O)CCCCCCCCCCCCCCCCC(C)C)COC(=O)CCCCCCC
Compound: TG(21:0/10:0/13:0)
SMILES: O(C(=O)CCCCCCCCCCCCCCCCCCCC)C[C@H](OC(=O)CCCCCCCCC)COC(=O)CCCCCCCCCCCC
Compound: TG(21:0/13:0/10:0)
SMILES: O(C(=O)CCCCCCCCCCCCCCCCCCCC)C[C@H](OC(=O)CCCCCCCCCCCC)COC(=O)CCCCCCCCC
Compound: TG(i-21:0/10:0/13:0)
SMILES: O(C(=O)CCCCCCCCCCCCCCCCCC(C)C)C[C@H](OC(=O)CCCCCCCCC)COC(=O)CCCCCCCCCCCC
Compound: TG(i-21:0/10:0/a-13:0)[rac]
SMILES: O(C(=O)CCCCCCCCCCCCCCCCCC(C)C)C[C@H](OC(=O)CCCCCCCCC)COC(=O)CCCCCCCCC(CC)C
Compound: TG(i-21:0/10:0/i-13:0)
SMILES: O(C(=O)CCCCCCCCCCCCCCCCCC(C)C)C[C@H](OC(=O)CCCCCCCCC)COC(=O)CCCCCCCCCC(C)C
Compound: TG(i-21:0/8:0/i-15:0)
SMILES: O(C(=O)CCCCCCCCCCCCCCCCCC(C)C)C[C@H](OC(=O)CCCCCCC)COC(=O)CCCCCCCCCCCC(C)C
Compound: TG(i-21:0/i-13:0/10:0)
SMILES: O([C@@H](COC(=O)CCCCCCCCCCCCCCCCCC(C)C)COC(=O)CCCCCCCCC)C(=O)CCCCCCCCCC(C)C
Compound: TG(21:0/i-15:0/8:0)
SMILES: O(C(=O)CCCCCCCCCCCC(C)C)[C@@H](COC(=O)CCCCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCC
Compound: TG(a-21:0/8:0/a-15:0)[rac]
SMILES: O(C(=O)CCCCCCCCCCC(CC)C)C[C@@H](OC(=O)CCCCCCC)COC(=O)CCCCCCCCCCCCCCCCC(CC)C
Compound: TG(i-21:0/a-13:0/10:0)[rac]
SMILES: O(C(=O)CCCCCCCCC(CC)C)[C@@H](COC(=O)CCCCCCCCCCCCCCCCCC(C)C)COC(=O)CCCCCCCCC
Compound: TG(i-20:0/12:0/i-12:0)
SMILES: O(C(=O)CCCCCCCCCCCCCCCCC(C)C)C[C@H](OC(=O)CCCCCCCCCCC)COC(=O)CCCCCCCCC(C)C
Compound: TG(20:0/14:0/10:0)
SMILES: O([C@@H](COC(=O)CCCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCC)C(=O)CCCCCCCCCCCCC
Compound: TG(20:0/i-16:0/8:0)
SMILES: O(C(=O)CCCCCCCCCCCCC(C)C)[C@@H](COC(=O)CCCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCC
Compound: TG(12:0/12:0/20:0)[iso3]
SMILES: O(C(=O)CCCCCCCCCCCCCCCCCCC)C[C@H](OC(=O)CCCCCCCCCCC)COC(=O)CCCCCCCCCCC
Compound: TG(i-22:0/12:0/10:0)
SMILES: O(C(=O)CCCCCCCCCCCCCCCCCCC(C)C)C[C@H](OC(=O)CCCCCCCCCCC)COC(=O)CCCCCCCCC
Compound: TG(22:0/i-12:0/10:0)
SMILES: O([C@@H](COC(=O)CCCCCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCC)C(=O)CCCCCCCCC(C)C
Compound: 5-amino-4-chloro-2-(2-hydroxymuconoyl)pyridazin-3(2H)-one
SMILES: Nc1cnn(C(=O)C(\O)=C\C=C\C(O)=O)c(=O)c1Cl
Compound: TG(i-22:0/i-14:0/8:0)
SMILES: O(C(=O)CCCCCCCCCCC(C)C)[C@@H](COC(=O)CCCCCCCCCCCCCCCCCCC(C)C)COC(=O)CCCCCCC
Compound: TG(i-22:0/8:0/i-14:0)
SMILES: O(C(=O)CCCCCCCCCCCCCCCCCCC(C)C)C[C@H](OC(=O)CCCCCCC)COC(=O)CCCCCCCCCCC(C)C
Compound: TG(22:0/10:0/i-12:0)
SMILES: O(C(=O)CCCCCCCCCCCCCCCCCCCCC)C[C@H](OC(=O)CCCCCCCCC)COC(=O)CCCCCCCCC(C)C
Compound: TG(22:0/14:0/8:0)
SMILES: O(C(=O)CCCCCCCCCCCCCCCCCCCCC)C[C@H](OC(=O)CCCCCCCCCCCCC)COC(=O)CCCCCCC
Compound: TG(i-22:0/10:0/12:0)
SMILES: O(C(=O)CCCCCCCCCCCCCCCCCCC(C)C)C[C@H](OC(=O)CCCCCCCCC)COC(=O)CCCCCCCCCCC
Compound: TG(8:0/19:0/17:0)
SMILES: O(C(=O)CCCCCCCCCCCCCCCCCC)[C@H](COC(=O)CCCCCCCCCCCCCCCC)COC(=O)CCCCCCC
Compound: TG(10:0/i-13:0/a-21:0)[rac]
SMILES: O([C@H](COC(=O)CCCCCCCCCCCCCCCCC(CC)C)COC(=O)CCCCCCCCC)C(=O)CCCCCCCCCC(C)C
Compound: TG(10:0/i-13:0/i-21:0)
SMILES: O([C@H](COC(=O)CCCCCCCCCCCCCCCCCC(C)C)COC(=O)CCCCCCCCC)C(=O)CCCCCCCCCC(C)C
Compound: TG(10:0/i-12:0/i-22:0)
SMILES: O([C@H](COC(=O)CCCCCCCCCCCCCCCCCCC(C)C)COC(=O)CCCCCCCCC)C(=O)CCCCCCCCC(C)C
Compound: TG(8:0/14:0/22:0)
SMILES: O(C(=O)CCCCCCCCCCCCCCCCCCCCC)C[C@@H](OC(=O)CCCCCCCCCCCCC)COC(=O)CCCCCCC
Compound: UDP-N-acetylmuramic acid
SMILES: C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1NC(C)=O)C(O)=O
Compound: TG(8:0/19:0/a-17:0)[rac]
SMILES: O(C(=O)CCCCCCCCCCCCCCCCCC)[C@H](COC(=O)CCCCCCCCCCCCC(CC)C)COC(=O)CCCCCCC
Compound: TG(10:0/18:0/i-16:0)
SMILES: O(C(=O)CCCCCCCCCCCCCCCCC)[C@H](COC(=O)CCCCCCCCCCCCC(C)C)COC(=O)CCCCCCCCC
Compound: TG(10:0/12:0/i-22:0)
SMILES: O(C(=O)CCCCCCCCCCCCCCCCCCC(C)C)C[C@@H](OC(=O)CCCCCCCCCCC)COC(=O)CCCCCCCCC
Compound: TG(8:0/i-14:0/i-22:0)
SMILES: O(C(=O)CCCCCCCCCCC(C)C)[C@H](COC(=O)CCCCCCCCCCCCCCCCCCC(C)C)COC(=O)CCCCCCC
Compound: TG(8:0/a-21:0/15:0)[rac]
SMILES: O(C(=O)CCCCCCCCCCCCCCCCC(CC)C)[C@H](COC(=O)CCCCCCCCCCCCCC)COC(=O)CCCCCCC
Compound: TG(10:0/14:0/i-20:0)
SMILES: O([C@H](COC(=O)CCCCCCCCCCCCCCCCC(C)C)COC(=O)CCCCCCCCC)C(=O)CCCCCCCCCCCCC
Compound: TG(10:0/19:0/a-15:0)[rac]
SMILES: O([C@H](COC(=O)CCCCCCCCCCC(CC)C)COC(=O)CCCCCCCCC)C(=O)CCCCCCCCCCCCCCCCCC
Compound: TG(8:0/22:0/i-14:0)
SMILES: O(C(=O)CCCCCCCCCCCCCCCCCCCCC)[C@H](COC(=O)CCCCCCCCCCC(C)C)COC(=O)CCCCCCC
Compound: TG(8:0/21:0/15:0)
SMILES: O(C(=O)CCCCCCCCCCCCCCCCCCCC)[C@H](COC(=O)CCCCCCCCCCCCCC)COC(=O)CCCCCCC
Compound: TG(10:0/a-17:0/17:0)[rac]
SMILES: O(C(=O)CCCCCCCCCCCCC(CC)C)[C@H](COC(=O)CCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCC
Compound: TG(8:0/i-17:0/i-19:0)
SMILES: O(C(=O)CCCCCCCCCCCCCC(C)C)[C@H](COC(=O)CCCCCCCCCCCCCCCC(C)C)COC(=O)CCCCCCC
Compound: TG(10:0/22:0/i-12:0)
SMILES: O(C(=O)CCCCCCCCCCCCCCCCCCCCC)[C@H](COC(=O)CCCCCCCCC(C)C)COC(=O)CCCCCCCCC
Compound: TG(10:0/19:0/i-15:0)
SMILES: O(C(=O)CCCCCCCCCCCCCCCCCC)[C@H](COC(=O)CCCCCCCCCCCC(C)C)COC(=O)CCCCCCCCC
Compound: TG(8:0/17:0/19:0)
SMILES: O(C(=O)CCCCCCCCCCCCCCCC)[C@H](COC(=O)CCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCC
Compound: TG(10:0/14:0/20:0)
SMILES: O([C@H](COC(=O)CCCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCC)C(=O)CCCCCCCCCCCCC
Compound: TG(10:0/i-18:0/16:0)
SMILES: O(C(=O)CCCCCCCCCCCCCCC(C)C)[C@H](COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCC
Compound: TG(8:0/i-14:0/22:0)
SMILES: O(C(=O)CCCCCCCCCCC(C)C)[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCC
Compound: TG(10:0/i-22:0/12:0)
SMILES: O(C(=O)CCCCCCCCCCCCCCCCCCC(C)C)[C@H](COC(=O)CCCCCCCCCCC)COC(=O)CCCCCCCCC
Compound: TG(10:0/i-19:0/i-15:0)
SMILES: O(C(=O)CCCCCCCCCCCCCCCC(C)C)[C@H](COC(=O)CCCCCCCCCCCC(C)C)COC(=O)CCCCCCCCC
Compound: TG(10:0/i-21:0/a-13:0)[rac]
SMILES: O(C(=O)CCCCCCCCCCCCCCCCCC(C)C)[C@H](COC(=O)CCCCCCCCC(CC)C)COC(=O)CCCCCCCCC
Compound: N(2)-phenylacetyl-L-glutamine
SMILES: NC(=O)CC[C@H](NC(=O)Cc1ccccc1)C(O)=O
Compound: TG(10:0/15:0/i-19:0)
SMILES: O([C@H](COC(=O)CCCCCCCCCCCCCCCC(C)C)COC(=O)CCCCCCCCC)C(=O)CCCCCCCCCCCCCC
Compound: TG(10:0/a-17:0/a-17:0)[rac]
SMILES: O(C(=O)CCCCCCCCCCCCC(CC)C)[C@H](COC(=O)CCCCCCCCCCCCC(CC)C)COC(=O)CCCCCCCCC
Compound: TG(8:0/a-17:0/19:0)[rac]
SMILES: O(C(=O)CCCCCCCCCCCCC(CC)C)[C@H](COC(=O)CCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCC
Compound: TG(8:0/18:0/i-18:0)
SMILES: O(C(=O)CCCCCCCCCCCCCCCCC)[C@H](COC(=O)CCCCCCCCCCCCCCC(C)C)COC(=O)CCCCCCC
Compound: TG(10:0/i-22:0/i-12:0)
SMILES: O(C(=O)CCCCCCCCCCCCCCCCCCC(C)C)[C@H](COC(=O)CCCCCCCCC(C)C)COC(=O)CCCCCCCCC
Compound: TG(10:0/17:0/17:0)
SMILES: O([C@H](COC(=O)CCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCC)C(=O)CCCCCCCCCCCCCCCC
Compound: TG(10:0/13:0/a-21:0)[rac]
SMILES: O(C(=O)CCCCCCCCCCCCCCCCC(CC)C)C[C@@H](OC(=O)CCCCCCCCCCCC)COC(=O)CCCCCCCCC
Compound: TG(8:0/i-22:0/14:0)
SMILES: O(C(=O)CCCCCCCCCCCCCCCCCCC(C)C)[C@H](COC(=O)CCCCCCCCCCCCC)COC(=O)CCCCCCC
Compound: TG(8:0/19:0/i-17:0)
SMILES: O(C(=O)CCCCCCCCCCCCCCCCCC)[C@H](COC(=O)CCCCCCCCCCCCCC(C)C)COC(=O)CCCCCCC
Compound: TG(10:0/13:0/i-21:0)
SMILES: O(C(=O)CCCCCCCCCCCCCCCCCC(C)C)C[C@@H](OC(=O)CCCCCCCCCCCC)COC(=O)CCCCCCCCC
Compound: CDP-glycerol
SMILES: Nc1ccn([C@@H]2O[C@H](COP(O)(=O)OP(O)(=O)OCC(O)CO)[C@@H](O)[C@H]2O)c(=O)n1
Compound: TG(8:0/i-15:0/21:0)
SMILES: O(C(=O)CCCCCCCCCCCC(C)C)[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCC
Compound: TG(10:0/a-21:0/a-13:0)[rac]
SMILES: O(C(=O)CCCCCCCCCCCCCCCCC(CC)C)[C@H](COC(=O)CCCCCCCCC(CC)C)COC(=O)CCCCCCCCC
Compound: TG(10:0/a-13:0/21:0)[rac]
SMILES: O(C(=O)CCCCCCCCC(CC)C)[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCC
Compound: TG(10:0/i-16:0/i-18:0)
SMILES: O([C@H](COC(=O)CCCCCCCCCCCCCCC(C)C)COC(=O)CCCCCCCCC)C(=O)CCCCCCCCCCCCC(C)C
Compound: TG(10:0/21:0/i-13:0)
SMILES: O(C(=O)CCCCCCCCCCCCCCCCCCCC)[C@H](COC(=O)CCCCCCCCCC(C)C)COC(=O)CCCCCCCCC
Compound: TG(10:0/17:0/a-17:0)[rac]
SMILES: O([C@H](COC(=O)CCCCCCCCCCCCC(CC)C)COC(=O)CCCCCCCCC)C(=O)CCCCCCCCCCCCCCCC
Compound: TG(8:0/i-19:0/a-17:0)[rac]
SMILES: O(C(=O)CCCCCCCCCCCCCCCC(C)C)[C@H](COC(=O)CCCCCCCCCCCCC(CC)C)COC(=O)CCCCCCC
Compound: TG(10:0/i-18:0/i-16:0)
SMILES: O(C(=O)CCCCCCCCCCCCCCC(C)C)[C@H](COC(=O)CCCCCCCCCCCCC(C)C)COC(=O)CCCCCCCCC
Compound: TG(8:0/20:0/16:0)
SMILES: O(C(=O)CCCCCCCCCCCCCCCCCCC)[C@H](COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCC
Compound: TG(8:0/15:0/a-21:0)[rac]
SMILES: O([C@H](COC(=O)CCCCCCCCCCCCCCCCC(CC)C)COC(=O)CCCCCCC)C(=O)CCCCCCCCCCCCCC
Compound: D-tagaturonate
SMILES: OCC(=O)[C@@H](O)[C@@H](O)[C@H](O)C([O-])=O
Compound: TG(10:0/13:0/21:0)
SMILES: O(C(=O)CCCCCCCCCCCCCCCCCCCC)C[C@@H](OC(=O)CCCCCCCCCCCC)COC(=O)CCCCCCCCC
Compound: TG(10:0/i-19:0/15:0)
SMILES: O(C(=O)CCCCCCCCCCCCCCCC(C)C)[C@H](COC(=O)CCCCCCCCCCCCCC)COC(=O)CCCCCCCCC
Compound: TG(8:0/i-19:0/17:0)
SMILES: O(C(=O)CCCCCCCCCCCCCCCC(C)C)[C@H](COC(=O)CCCCCCCCCCCCCCCC)COC(=O)CCCCCCC
Compound: TG(8:0/17:0/i-19:0)
SMILES: O(C(=O)CCCCCCCCCCCCCCCC)[C@H](COC(=O)CCCCCCCCCCCCCCCC(C)C)COC(=O)CCCCCCC
Compound: TG(10:0/a-17:0/i-17:0)[rac]
SMILES: O(C(=O)CCCCCCCCCCCCC(CC)C)[C@H](COC(=O)CCCCCCCCCCCCCC(C)C)COC(=O)CCCCCCCCC
Compound: TG(8:0/15:0/21:0)
SMILES: O([C@H](COC(=O)CCCCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCC)C(=O)CCCCCCCCCCCCCC
Compound: TG(10:0/a-15:0/19:0)[rac]
SMILES: O(C(=O)CCCCCCCCCCC(CC)C)[C@H](COC(=O)CCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCC
Compound: TG(10:0/i-17:0/17:0)
SMILES: O(C(=O)CCCCCCCCCCCCCC(C)C)[C@H](COC(=O)CCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCC
Compound: TG(10:0/i-15:0/i-19:0)
SMILES: O([C@H](COC(=O)CCCCCCCCCCCCCCCC(C)C)COC(=O)CCCCCCCCC)C(=O)CCCCCCCCCCCC(C)C
Compound: TG(8:0/16:0/i-20:0)
SMILES: O(C(=O)CCCCCCCCCCCCCCC)[C@H](COC(=O)CCCCCCCCCCCCCCCCC(C)C)COC(=O)CCCCCCC
Compound: TG(8:0/i-16:0/i-20:0)
SMILES: O(C(=O)CCCCCCCCCCCCC(C)C)[C@H](COC(=O)CCCCCCCCCCCCCCCCC(C)C)COC(=O)CCCCCCC
Compound: TG(8:0/a-15:0/i-21:0)[rac]
SMILES: O(C(=O)CCCCCCCCCCC(CC)C)[C@H](COC(=O)CCCCCCCCCCCCCCCCCC(C)C)COC(=O)CCCCCCC
Compound: TG(i-21:0/8:0/15:0)
SMILES: O(C(=O)CCCCCCCCCCCCCCCCCC(C)C)C[C@H](OC(=O)CCCCCCC)COC(=O)CCCCCCCCCCCCCC
Compound: TG(a-21:0/8:0/i-15:0)[rac]
SMILES: O(C(=O)CCCCCCCCCCCCCCCCC(CC)C)C[C@H](OC(=O)CCCCCCC)COC(=O)CCCCCCCCCCCC(C)C
Compound: TG(21:0/8:0/15:0)
SMILES: O(C(=O)CCCCCCCCCCCCCCCCCCCC)C[C@H](OC(=O)CCCCCCC)COC(=O)CCCCCCCCCCCCCC
Compound: TG(a-21:0/8:0/15:0)[rac]
SMILES: O(C(=O)CCCCCCCCCCCCCCCCC(CC)C)C[C@H](OC(=O)CCCCCCC)COC(=O)CCCCCCCCCCCCCC
Compound: TG(a-21:0/a-13:0/10:0)[rac]
SMILES: O(C(=O)CCCCCCCCC(CC)C)[C@@H](COC(=O)CCCCCCCCCCCCCCCCC(CC)C)COC(=O)CCCCCCCCC
Compound: TG(21:0/10:0/a-13:0)[rac]
SMILES: O(C(=O)CCCCCCCCC(CC)C)C[C@@H](OC(=O)CCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCC
Compound: TG(i-21:0/i-15:0/8:0)
SMILES: O(C(=O)CCCCCCCCCCCC(C)C)[C@@H](COC(=O)CCCCCCCCCCCCCCCCCC(C)C)COC(=O)CCCCCCC
Compound: TG(21:0/a-13:0/10:0)[rac]
SMILES: O(C(=O)CCCCCCCCC(CC)C)[C@@H](COC(=O)CCCCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCC
Compound: 6-phospho-beta-D-glucosyl-(1->4)-D-glucose
SMILES: OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)[C@H]1O
Compound: TG(21:0/i-13:0/10:0)
SMILES: O([C@@H](COC(=O)CCCCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCC)C(=O)CCCCCCCCCC(C)C
Compound: TG(21:0/a-15:0/8:0)[rac]
SMILES: O(C(=O)CCCCCCCCCCC(CC)C)[C@@H](COC(=O)CCCCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCC
Compound: TG(a-21:0/13:0/10:0)[rac]
SMILES: O(C(=O)CCCCCCCCCCCCCCCCC(CC)C)C[C@H](OC(=O)CCCCCCCCCCCC)COC(=O)CCCCCCCCC
Compound: TG(a-21:0/10:0/i-13:0)[rac]
SMILES: O(C(=O)CCCCCCCCCCCCCCCCC(CC)C)C[C@H](OC(=O)CCCCCCCCC)COC(=O)CCCCCCCCCC(C)C
Compound: TG(i-21:0/15:0/8:0)
SMILES: O([C@@H](COC(=O)CCCCCCCCCCCCCCCCCC(C)C)COC(=O)CCCCCCC)C(=O)CCCCCCCCCCCCCC
Compound: TG(i-21:0/a-15:0/8:0)[rac]
SMILES: O(C(=O)CCCCCCCCCCC(CC)C)[C@@H](COC(=O)CCCCCCCCCCCCCCCCCC(C)C)COC(=O)CCCCCCC
Compound: TG(a-21:0/a-15:0/8:0)[rac]
SMILES: O(C(=O)CCCCCCCCCCC(CC)C)[C@@H](COC(=O)CCCCCCCCCCCCCCCCC(CC)C)COC(=O)CCCCCCC
Compound: TG(21:0/8:0/i-15:0)
SMILES: O(C(=O)CCCCCCCCCCCCCCCCCCCC)C[C@H](OC(=O)CCCCCCC)COC(=O)CCCCCCCCCCCC(C)C
Compound: TG(i-21:0/13:0/10:0)
SMILES: O(C(=O)CCCCCCCCCCCCCCCCCC(C)C)C[C@H](OC(=O)CCCCCCCCCCCC)COC(=O)CCCCCCCCC
Compound: TG(a-21:0/i-15:0/8:0)[rac]
SMILES: O(C(=O)CCCCCCCCCCCC(C)C)[C@@H](COC(=O)CCCCCCCCCCCCCCCCC(CC)C)COC(=O)CCCCCCC
Compound: isopyridoxal
SMILES: Cc1ncc(C=O)c(CO)c1O
Compound: TG(i-24:0/8:0/i-12:0)
SMILES: O(C(=O)CCCCCCCCCCCCCCCCCCCCC(C)C)C[C@H](OC(=O)CCCCCCC)COC(=O)CCCCCCCCC(C)C
Compound: TG(i-24:0/12:0/8:0)
SMILES: O(C(=O)CCCCCCCCCCCCCCCCCCCCC(C)C)C[C@H](OC(=O)CCCCCCCCCCC)COC(=O)CCCCCCC
Compound: TG(i-24:0/i-12:0/8:0)
SMILES: O(C(=O)CCCCCCCCCCCCCCCCCCCCC(C)C)C[C@H](OC(=O)CCCCCCCCC(C)C)COC(=O)CCCCCCC
Compound: TG(10:0/a-21:0/13:0)[rac]
SMILES: O(C(=O)CCCCCCCCCCCCCCCCC(CC)C)[C@H](COC(=O)CCCCCCCCCCCC)COC(=O)CCCCCCCCC
Compound: TG(8:0/i-15:0/i-21:0)
SMILES: O(C(=O)CCCCCCCCCCCC(C)C)[C@H](COC(=O)CCCCCCCCCCCCCCCCCC(C)C)COC(=O)CCCCCCC
Compound: TG(8:0/14:0/i-22:0)
SMILES: O(C(=O)CCCCCCCCCCCCCCCCCCC(C)C)C[C@@H](OC(=O)CCCCCCCCCCCCC)COC(=O)CCCCCCC
Compound: TG(10:0/19:0/15:0)
SMILES: O(C(=O)CCCCCCCCCCCCCCCCCC)[C@H](COC(=O)CCCCCCCCCCCCCC)COC(=O)CCCCCCCCC
Compound: TG(10:0/16:0/i-18:0)
SMILES: O([C@H](COC(=O)CCCCCCCCCCCCCCC(C)C)COC(=O)CCCCCCCCC)C(=O)CCCCCCCCCCCCCCC
Compound: TG(10:0/22:0/12:0)
SMILES: O(C(=O)CCCCCCCCCCCCCCCCCCCCC)[C@H](COC(=O)CCCCCCCCCCC)COC(=O)CCCCCCCCC
Compound: TG(10:0/i-12:0/22:0)
SMILES: O([C@H](COC(=O)CCCCCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCC)C(=O)CCCCCCCCC(C)C
Compound: tryptophol
SMILES: OCCc1c[nH]c2ccccc12
Compound: TG(10:0/i-17:0/a-17:0)[rac]
SMILES: O([C@H](COC(=O)CCCCCCCCCCCCC(CC)C)COC(=O)CCCCCCCCC)C(=O)CCCCCCCCCCCCCC(C)C
Compound: TG(8:0/i-21:0/i-15:0)
SMILES: O(C(=O)CCCCCCCCCCCCCCCCCC(C)C)[C@H](COC(=O)CCCCCCCCCCCC(C)C)COC(=O)CCCCCCC
Compound: TG(10:0/i-14:0/20:0)
SMILES: O([C@H](COC(=O)CCCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCC)C(=O)CCCCCCCCCCC(C)C
Compound: TG(10:0/20:0/14:0)
SMILES: O(C(=O)CCCCCCCCCCCCCCCCCCC)[C@H](COC(=O)CCCCCCCCCCCCC)COC(=O)CCCCCCCCC
Compound: TG(10:0/20:0/i-14:0)
SMILES: O(C(=O)CCCCCCCCCCCCCCCCCCC)[C@H](COC(=O)CCCCCCCCCCC(C)C)COC(=O)CCCCCCCCC
Compound: TG(10:0/15:0/19:0)
SMILES: O([C@H](COC(=O)CCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCC)C(=O)CCCCCCCCCCCCCC
Compound: TG(10:0/21:0/13:0)
SMILES: O(C(=O)CCCCCCCCCCCCCCCCCCCC)[C@H](COC(=O)CCCCCCCCCCCC)COC(=O)CCCCCCCCC
Compound: TG(10:0/i-17:0/i-17:0)
SMILES: O(C(=O)CCCCCCCCCCCCCC(C)C)[C@H](COC(=O)CCCCCCCCCCCCCC(C)C)COC(=O)CCCCCCCCC
Compound: TG(8:0/a-17:0/i-19:0)[rac]
SMILES: O(C(=O)CCCCCCCCCCCCC(CC)C)[C@H](COC(=O)CCCCCCCCCCCCCCCC(C)C)COC(=O)CCCCCCC
Compound: TG(8:0/i-20:0/16:0)
SMILES: O(C(=O)CCCCCCCCCCCCCCCCC(C)C)[C@H](COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCC
Compound: TG(8:0/15:0/i-21:0)
SMILES: O([C@H](COC(=O)CCCCCCCCCCCCCCCCCC(C)C)COC(=O)CCCCCCC)C(=O)CCCCCCCCCCCCCC
Compound: TG(8:0/i-24:0/i-12:0)
SMILES: O(C(=O)CCCCCCCCCCCCCCCCCCCCC(C)C)[C@H](COC(=O)CCCCCCCCC(C)C)COC(=O)CCCCCCC
Compound: TG(8:0/a-15:0/21:0)[rac]
SMILES: O(C(=O)CCCCCCCCCCC(CC)C)[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCC
Compound: TG(8:0/i-18:0/18:0)
SMILES: O(C(=O)CCCCCCCCCCCCCCC(C)C)[C@H](COC(=O)CCCCCCCCCCCCCCCCC)COC(=O)CCCCCCC
Compound: TG(8:0/i-20:0/i-16:0)
SMILES: O(C(=O)CCCCCCCCCCCCCCCCC(C)C)[C@H](COC(=O)CCCCCCCCCCCCC(C)C)COC(=O)CCCCCCC
Compound: TG(10:0/i-21:0/13:0)
SMILES: O(C(=O)CCCCCCCCCCCCCCCCCC(C)C)[C@H](COC(=O)CCCCCCCCCCCC)COC(=O)CCCCCCCCC
Compound: TG(8:0/16:0/20:0)
SMILES: O(C(=O)CCCCCCCCCCCCCCC)[C@H](COC(=O)CCCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCC
Compound: TG(8:0/21:0/a-15:0)[rac]
SMILES: O(C(=O)CCCCCCCCCCCCCCCCCCCC)[C@H](COC(=O)CCCCCCCCCCC(CC)C)COC(=O)CCCCCCC
Compound: TG(8:0/22:0/14:0)
SMILES: O(C(=O)CCCCCCCCCCCCCCCCCCCCC)[C@H](COC(=O)CCCCCCCCCCCCC)COC(=O)CCCCCCC
Compound: TG(10:0/18:0/16:0)
SMILES: O(C(=O)CCCCCCCCCCCCCCCCC)[C@H](COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCC
Compound: L-rhamnulose 1-phosphate
SMILES: C[C@H](O)[C@H](O)[C@@H](O)C(=O)COP(O)(O)=O
Compound: TG(10:0/i-14:0/i-20:0)
SMILES: O([C@H](COC(=O)CCCCCCCCCCCCCCCCC(C)C)COC(=O)CCCCCCCCC)C(=O)CCCCCCCCCCC(C)C
Compound: TG(10:0/i-19:0/a-15:0)[rac]
SMILES: O(C(=O)CCCCCCCCCCCCCCCC(C)C)[C@H](COC(=O)CCCCCCCCCCC(CC)C)COC(=O)CCCCCCCCC
Compound: TG(8:0/i-18:0/i-18:0)
SMILES: O(C(=O)CCCCCCCCCCCCCCC(C)C)[C@H](COC(=O)CCCCCCCCCCCCCCC(C)C)COC(=O)CCCCCCC
Compound: TG(10:0/a-21:0/i-13:0)[rac]
SMILES: O(C(=O)CCCCCCCCCCCCCCCCC(CC)C)[C@H](COC(=O)CCCCCCCCCC(C)C)COC(=O)CCCCCCCCC
Compound: TG(10:0/16:0/18:0)
SMILES: O([C@H](COC(=O)CCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCC)C(=O)CCCCCCCCCCCCCCC
Compound: TG(10:0/21:0/a-13:0)[rac]
SMILES: O(C(=O)CCCCCCCCCCCCCCCCCCCC)[C@H](COC(=O)CCCCCCCCC(CC)C)COC(=O)CCCCCCCCC
Compound: TG(10:0/i-15:0/19:0)
SMILES: O([C@H](COC(=O)CCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCC)C(=O)CCCCCCCCCCCC(C)C
Compound: TG(8:0/a-21:0/a-15:0)[rac]
SMILES: O(C(=O)CCCCCCCCCCCCCCCCC(CC)C)[C@H](COC(=O)CCCCCCCCCCC(CC)C)COC(=O)CCCCCCC
Compound: TG(8:0/i-21:0/15:0)
SMILES: O(C(=O)CCCCCCCCCCCCCCCCCC(C)C)[C@H](COC(=O)CCCCCCCCCCCCCC)COC(=O)CCCCCCC
Compound: TG(10:0/12:0/22:0)
SMILES: O(C(=O)CCCCCCCCCCCCCCCCCCCCC)C[C@@H](OC(=O)CCCCCCCCCCC)COC(=O)CCCCCCCCC
Compound: TG(10:0/i-21:0/i-13:0)
SMILES: O(C(=O)CCCCCCCCCCCCCCCCCC(C)C)[C@H](COC(=O)CCCCCCCCCC(C)C)COC(=O)CCCCCCCCC
Compound: TG(8:0/i-15:0/a-21:0)[rac]
SMILES: O(C(=O)CCCCCCCCCCCC(C)C)[C@H](COC(=O)CCCCCCCCCCCCCCCCC(CC)C)COC(=O)CCCCCCC
Compound: TG(10:0/17:0/i-17:0)
SMILES: O([C@H](COC(=O)CCCCCCCCCCCCCC(C)C)COC(=O)CCCCCCCCC)C(=O)CCCCCCCCCCCCCCCC
Compound: TG(8:0/18:0/18:0)
SMILES: O(C(=O)CCCCCCCCCCCCCCCCC)[C@H](COC(=O)CCCCCCCCCCCCCCCCC)COC(=O)CCCCCCC
Compound: TG(i-20:0/8:0/i-16:0)
SMILES: O(C(=O)CCCCCCCCCCCCCCCCC(C)C)C[C@H](OC(=O)CCCCCCC)COC(=O)CCCCCCCCCCCCC(C)C
Compound: TG(8:0/i-16:0/20:0)
SMILES: O(C(=O)CCCCCCCCCCCCC(C)C)[C@H](COC(=O)CCCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCC
Compound: TG(8:0/a-15:0/a-21:0)[rac]
SMILES: O(C(=O)CCCCCCCCCCC(CC)C)[C@H](COC(=O)CCCCCCCCCCCCCCCCC(CC)C)COC(=O)CCCCCCC
Compound: TG(10:0/i-20:0/14:0)
SMILES: O(C(=O)CCCCCCCCCCCCCCCCC(C)C)[C@H](COC(=O)CCCCCCCCCCCCC)COC(=O)CCCCCCCCC
Compound: TG(10:0/a-13:0/i-21:0)[rac]
SMILES: O(C(=O)CCCCCCCCC(CC)C)[C@H](COC(=O)CCCCCCCCCCCCCCCCCC(C)C)COC(=O)CCCCCCCCC
Compound: TG(10:0/10:0/i-24:0)
SMILES: O(C(=O)CCCCCCCCCCCCCCCCCCCCC(C)C)C[C@@H](OC(=O)CCCCCCCCC)COC(=O)CCCCCCCCC
Compound: TG(8:0/i-19:0/i-17:0)
SMILES: O(C(=O)CCCCCCCCCCCCCCCC(C)C)[C@H](COC(=O)CCCCCCCCCCCCCC(C)C)COC(=O)CCCCCCC
Compound: TG(8:0/21:0/i-15:0)
SMILES: O(C(=O)CCCCCCCCCCCCCCCCCCCC)[C@H](COC(=O)CCCCCCCCCCCC(C)C)COC(=O)CCCCCCC
Compound: TG(8:0/12:0/i-24:0)
SMILES: O(C(=O)CCCCCCCCCCCCCCCCCCCCC(C)C)C[C@@H](OC(=O)CCCCCCCCCCC)COC(=O)CCCCCCC
Compound: TG(i-20:0/i-14:0/10:0)
SMILES: O([C@@H](COC(=O)CCCCCCCCCCCCCCCCC(C)C)COC(=O)CCCCCCCCC)C(=O)CCCCCCCCCCC(C)C
Compound: TG(20:0/12:0/i-12:0)
SMILES: O(C(=O)CCCCCCCCCCCCCCCCCCC)C[C@H](OC(=O)CCCCCCCCCCC)COC(=O)CCCCCCCCC(C)C
Compound: TG(20:0/i-12:0/12:0)
SMILES: O([C@@H](COC(=O)CCCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCC)C(=O)CCCCCCCCC(C)C
Compound: TG(10:0/a-13:0/a-21:0)[rac]
SMILES: O(C(=O)CCCCCCCCC(CC)C)[C@H](COC(=O)CCCCCCCCCCCCCCCCC(CC)C)COC(=O)CCCCCCCCC
Compound: TG(8:0/i-24:0/12:0)
SMILES: O(C(=O)CCCCCCCCCCCCCCCCCCCCC(C)C)[C@H](COC(=O)CCCCCCCCCCC)COC(=O)CCCCCCC
Compound: TG(8:0/i-21:0/a-15:0)[rac]
SMILES: O(C(=O)CCCCCCCCCCCCCCCCCC(C)C)[C@H](COC(=O)CCCCCCCCCCC(CC)C)COC(=O)CCCCCCC
Compound: TG(8:0/a-21:0/i-15:0)[rac]
SMILES: O(C(=O)CCCCCCCCCCCCCCCCC(CC)C)[C@H](COC(=O)CCCCCCCCCCCC(C)C)COC(=O)CCCCCCC
Compound: L-tyrosine
SMILES: N[C@@H](Cc1ccc(O)cc1)C(O)=O
Compound: TG(10:0/i-13:0/21:0)
SMILES: O([C@H](COC(=O)CCCCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCC)C(=O)CCCCCCCCCC(C)C
Compound: TG(10:0/i-20:0/i-14:0)
SMILES: O(C(=O)CCCCCCCCCCCCCCCCC(C)C)[C@H](COC(=O)CCCCCCCCCCC(C)C)COC(=O)CCCCCCCCC
Compound: TG(8:0/i-22:0/i-14:0)
SMILES: O(C(=O)CCCCCCCCCCCCCCCCCCC(C)C)[C@H](COC(=O)CCCCCCCCCCC(C)C)COC(=O)CCCCCCC
Compound: TG(10:0/a-15:0/i-19:0)[rac]
SMILES: O(C(=O)CCCCCCCCCCC(CC)C)[C@H](COC(=O)CCCCCCCCCCCCCCCC(C)C)COC(=O)CCCCCCCCC
Compound: TG(8:0/20:0/i-16:0)
SMILES: O(C(=O)CCCCCCCCCCCCCCCCCCC)[C@H](COC(=O)CCCCCCCCCCCCC(C)C)COC(=O)CCCCCCC
Compound: TG(8:0/i-12:0/i-24:0)
SMILES: O(C(=O)CCCCCCCCCCCCCCCCCCCCC(C)C)C[C@@H](OC(=O)CCCCCCCCC(C)C)COC(=O)CCCCCCC
Compound: TG(8:0/i-17:0/19:0)
SMILES: O(C(=O)CCCCCCCCCCCCCC(C)C)[C@H](COC(=O)CCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCC
Compound: TG(10:0/i-16:0/18:0)
SMILES: O([C@H](COC(=O)CCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCC)C(=O)CCCCCCCCCCCCC(C)C
Compound: TG(15:0/14:0/15:0)
SMILES: O(C(COC(=O)CCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCC)C(=O)CCCCCCCCCCCCC
Compound: TG(21:0/10:0/i-13:0)
SMILES: O(C(=O)CCCCCCCCCCCCCCCCCCCC)C[C@H](OC(=O)CCCCCCCCC)COC(=O)CCCCCCCCCC(C)C
Compound: TG(14:0/15:0/15:0)[iso3]
SMILES: O([C@@H](COC(=O)CCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCC)C(=O)CCCCCCCCCCCCCC
Compound: TG(14:0/14:0/16:0)[iso3]
SMILES: O([C@@H](COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCC)C(=O)CCCCCCCCCCCCC
Compound: TG(a-21:0/15:0/8:0)[rac]
SMILES: O([C@@H](COC(=O)CCCCCCCCCCCCCCCCC(CC)C)COC(=O)CCCCCCC)C(=O)CCCCCCCCCCCCCC
Compound: TG(14:0/16:0/14:0)
SMILES: O(C(COC(=O)CCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCC)C(=O)CCCCCCCCCCCCCCC
Compound: TG(a-21:0/10:0/a-13:0)[rac]
SMILES: O(C(=O)CCCCCCCCCCCCCCCCC(CC)C)C[C@H](OC(=O)CCCCCCCCC)COC(=O)CCCCCCCCC(CC)C
Compound: TG(13:0/13:0/18:0)[iso3]
SMILES: O([C@@H](COC(=O)CCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCC)C(=O)CCCCCCCCCCCC
Compound: TG(12:0/16:0/16:0)[iso3]
SMILES: O([C@@H](COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCC)C(=O)CCCCCCCCCCCCCCC
Compound: TG(12:0/15:0/17:0)[iso6]
SMILES: O([C@@H](COC(=O)CCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCC)C(=O)CCCCCCCCCCCCCC
Compound: TG(12:0/14:0/18:0)[iso6]
SMILES: O([C@@H](COC(=O)CCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCC)C(=O)CCCCCCCCCCCCC
Compound: TG(12:0/13:0/19:0)[iso6]
SMILES: O([C@@H](COC(=O)CCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCC)C(=O)CCCCCCCCCCCC
Compound: L-rhamnulose
SMILES: C[C@H](O)[C@H](O)[C@@H](O)C(=O)CO
Compound: TG(13:0/15:0/16:0)[iso6]
SMILES: O([C@@H](COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCC)C(=O)CCCCCCCCCCCCCC
Compound: TG(13:0/14:0/17:0)[iso6]
SMILES: O([C@@H](COC(=O)CCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCC)C(=O)CCCCCCCCCCCCC
Compound: Ethyl 2-(methyldithio)propionate
SMILES: S(SC)C(C)C(OCC)=O
Compound: 2,5-Dimethyl-1,4-dithiane-2,5-diol
SMILES: S1C(O)(CSC(O)(C1)C)C
Compound: alpha-Methyl-2-furanacrolein
SMILES: O1C(/C=C(\C)/C=O)=CC=C1
Compound: N,N-dimethylindoliumolate
SMILES: OC=1C=C2[N+](C=CC2=CC1[O-])(C)C
Compound: 3-(3-Furanyl)-2-methyl-2-propenal
SMILES: O1C=C(/C=C(/C)\C=O)C=C1
Compound: 5-[2H-Pyrrol-4-(3H)-ylidenemethyl]-2-furanmethanol
SMILES: O1C(\C=C/2\CCN=C2)=CC=C1CO
Compound: 1,2-Dehydrosalsolinol
SMILES: OC=1C=C2CCN=C(C2=CC1O)C
Compound: Plantagonine
SMILES: OC(=O)C1=C2CC[C@@H](C2=CN=C1)C
Compound: all-trans-retinal
SMILES: [H]C(=O)\C=C(/C)\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C
Compound: 2-Propenyl 2-aminobenzoate
SMILES: O(C(=O)C=1C(N)=CC=CC1)CC=C
Compound: 3-(5-Methyl-2-furyl)prop-2-enal
SMILES: O1C(=CC=C1/C=C/C=O)C
Compound: 2-Hydroxy-4-methylbenzaldehyde
SMILES: OC1=C(C=CC(=C1)C)C=O
Compound: 6,11-Dihydroxy-3-methyl-3-(4-methyl-3-pentenyl)-3H,7H-pyrano[2,3-c]xanthen-7-one
SMILES: O1C(CCC=C(C)C)(C=CC2=C1C=C(O)C3=C2OC4=C(C3=O)C=CC=C4O)C
Compound: Demethylcalabaxanthone
SMILES: O1C(C=CC2=C1C=C3OC4=C(C(=O)C3=C2O)C(CC=C(C)C)=C(O)C=C4)(C)C
Compound: 2',6'-Dihydroxy-4'-methoxy-3'-(2-hydroxybenzyl)dihydrochalcone
SMILES: O(C1=C(CC=2C(O)=CC=CC2)C(O)=C(C(=O)CCC3=CC=CC=C3)C(O)=C1)C