MonarchInit/C3PO huggingface dataset:
Compound: 6-Methoxykaempferol 3-rhamnoside-7-(4'''-acetylrhamnoside)
SMILES: O1[C@H]([C@H](OC(=O)C)C(O)C(O)[C@@H]1OC=2C=C3OC(=C(O[C@@H]4OC([C@H](O)C(O)[C@@H]4O)C)C(=O)C3=C(O)C2OC)C5=CC=C(O)C=C5)C
Compound: 2,6-Dimethyl-6-O-beta-D-quinovopyranosyl-7-octadecenoic acid
SMILES: O1[C@@H](OC(CCCC(C)C(O)=O)(C)C=C)C(O)C(O)[C@H](O)C1C
Compound: 1,2,4,5,7-Pentathiocane
SMILES: S1CSSCSSC1
Compound: (2R)-2-Hydroxy-3-[(9Z,12Z)-nonadeca-9,12-dienoyloxy]propyl tetracosanoate
SMILES: O(C(=O)CCCCCCCCCCCCCCCCCCCCCCC)C[C@@H](O)COC(=O)CCCCCCC/C=C\C/C=C\CCCCCC
Compound: (1S,2R)-1-amino-2-ethylcyclopropanecarboxylic acid
SMILES: CC[C@@H]1C[C@@]1(N)C(O)=O
Compound: Neoraunone
SMILES: O1CC(C(=O)C2=C1C=C3OC=CC3=C2)C4=C(OC)C=C(OC)C=C4
Compound: Saltillin
SMILES: O1C=2C(=C(O)C=C(C2)C)C(=O)C=C1C3=CC=C(OC)C=C3
Compound: [(6-{4-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-3,5,7-trihydroxy-2-(3-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-8-yl}-3,4,5-trihydroxyoxan-2-yl)methoxy]sulfonic acid
SMILES: S(OCC1OC(C(O)C(O)C1O)C=2C=3OC(C(O)C(C3C(O)=CC2O)C=4C=5OC(C(O)CC5C(O)=CC4O)C6=CC(O)=C(O)C=C6)C7=CC(O)=CC=C7)(O)(=O)=O
Compound: 5-Hydroxy-7-methoxy-8-C-methylflavanone
SMILES: O1C(CC(=O)C2=C1C(=C(OC)C=C2O)C)C3=CC=CC=C3
Compound: TG(20:1(11Z)/24:1(15Z)/18:4(6Z,9Z,12Z,15Z))
SMILES: O(C(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC)[C@@H](COC(=O)CCCCCCCCC/C=C\CCCCCCCC)COC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC
Compound: 2beta,3alpha,7alpha,12alpha-Tetrahydroxy-5beta-cholestan-26-oic acid
SMILES: O[C@@H]1[C@]2([C@]([C@]3([C@@]([C@@]4([C@](C[C@H]3O)(C[C@H](O)[C@@H](O)C4)[H])C)(C1)[H])[H])(CC[C@@]2([C@@H](CCCC(C)C(O)=O)C)[H])[H])C
Compound: Erythro-7,9-triacontanediol
SMILES: OC(CCCCCCCCCCCCCCCCCCCCC)CC(O)CCCCCC
Compound: Pongagallone B
SMILES: O(C=1C(CC=C(C)C)=CC(=C(OC)C1)C(=O)/C=C(\O)/C2=CC=3OCOC3C=C2)C
Compound: PE(22:2(13Z,16Z)/24:1(15Z))
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC)(OCCN)(O)=O
Compound: TG(22:0/i-22:0/i-17:0)
SMILES: O([C@@H](COC(=O)CCCCCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCC(C)C)C(=O)CCCCCCCCCCCCCCCCCCC(C)C
Compound: Desmosdumotin C
SMILES: O(C=1C(C(=O)C(=C(O)C1C)C(=O)/C=C/C2=CC=CC=C2)(C)C)C
Compound: Henicosane-6,8-diol
SMILES: OC(CCCCCCCCCCCCC)CC(O)CCCCC
Compound: 6-[2-(3-formyloxiran-2-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: O1C(OC=2C(C3OC3C=O)=CC=CC2)C(O)C(O)C(O)C1C(O)=O
Compound: (2S,3R,4S,5S,6S)-6-(4-{4-[(2R)-2-amino-2-carboxyethyl]phenoxy}-2,6-diiodophenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: IC1=C(O[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@@H]2O)C(O)=O)C(I)=CC(OC3=CC=C(C[C@@H](N)C(O)=O)C=C3)=C1
Compound: 2',4',5''-Trihydroxy-3',6'',6''-trimetylpyrano[2'',3'':6',5']dihydrochalcone
SMILES: O1C([C@@H](O)CC2=C1C(=C(O)C(=C2O)C)C(=O)CCC3=CC=CC=C3)(C)C
Compound: PS(DIME(13,5)/DIME(11,5))
SMILES: P(OCC(OC(=O)CCCCCCCCCCC=1OC(=C(C1C)C)CCCCC)COC(=O)CCCCCCCCCCCCC=2OC(=C(C2C)C)CCCCC)(OCC(N)C(O)=O)(O)=O
Compound: OHODiA-PG
SMILES: P(OC[C@H](OC(=O)CCCC(O)/C=C/C(O)=O)COC(=O)CCCCCCC/C=C\CCCCCCCC)(OC[C@@H](O)CO)(O)=O
Compound: (2S)-3-(Octadecanoyloxy)-2-(octadecyloxy)propyl (9Z)-octadec-9-enoate
SMILES: O(CCCCCCCCCCCCCCCCCC)[C@@H](COC(=O)CCCCCCCCCCCCCCCCC)COC(=O)CCCCCCC/C=C\CCCCCCCC
Compound: 6-{[5-(3,4-dihydroxyphenyl)-4-hydroxypentanoyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: O1C(OC(=O)CCC(O)CC2=CC(O)=C(O)C=C2)C(O)C(O)C(O)C1C(O)=O
Compound: 3,5-Dihydroxy-6-{[4-(hydroxymethyl)-11-(methoxycarbonyl)-4,6a,6b,11,14b-pentamethyl-8a-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylic acid
SMILES: O(C1C(C2C(C3C(C4(C(C5C(CC4)(CCC(C5)(C)C(OC)=O)C(OC6OC(C(O)C(O)C6O)CO)=O)=CC3)C)(CC2)C)(CC1)C)(CO)C)C7OC(C(O)C(OC8OCC(O)C(O)C8O)C7O)C(O)=O
Compound: (1S,2S)-1-amino-2-ethylcyclopropanecarboxylic acid
SMILES: CC[C@H]1C[C@@]1(N)C(O)=O
Compound: ent-14-epi-14-F4t-NeuroP
SMILES: O[C@H]1[C@@H]([C@@H]([C@@H](O)C1)/C=C/[C@@H](O)C/C=C\C/C=C\CC)C/C=C\CCC(O)=O
Compound: (2S)-2-amino-3-({[(2R)-2-[(13Z)-docos-13-enoyloxy]-3-[(15Z)-tetracos-15-enoyloxy]propoxy](hydroxy)phosphoryl}oxy)propanoic acid
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC)(OC[C@H](N)C(O)=O)(O)=O
Compound: PA(24:0/22:2(13Z,16Z))
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCCCCC)(O)(O)=O
Compound: Isorhamnetin 3-(6''-(E)-sinapoylsophoroside)
SMILES: O(C1[C@@H](O)[C@H](O)C(O[C@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(OC)=C(O)C=C4)COC(=O)/C=C/C5=CC(OC)=C(O)C(OC)=C5)[C@@H]6OC([C@@H](O)[C@H](O)C6O)CO
Compound: PKODA-PS
SMILES: P(OC[C@H](OC(=O)CCCCCCCC(=O)/C=C/C=O)COC(=O)CCCCCCCCCCCCCCC)(OC[C@H](N)C(O)=O)(O)=O
Compound: 1-(1,2-Diphosphanylethyl)pyrrolidin-2-one
SMILES: PC(N1CCCC1=O)CP
Compound: Herbacetin 8,4'-dixyloside
SMILES: O1[C@@H](OC=2C=3OC(C4=CC=C(O[C@@H]5OC[C@@H](O)C(O)C5O)C=C4)=C(O)C(=O)C3C(O)=CC2O)C(O)[C@@H](O)[C@H](O)C1
Compound: Lysope(0:0/24:0)
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCCCCCCCCCCCCCC)CO)(OCCN)(O)=O
Compound: Scutellarein 7-xylosyl-(1->4)rhamnoside
SMILES: O([C@@H]1C(O)C(O)[C@@H](O[C@H]1C)OC2=C(O)C(O)=C3C(OC(=CC3=O)C4=CC=C(O)C=C4)=C2)[C@@H]5OC[C@@H](O)[C@H](O)C5O
Compound: 2-Methylhenicosane
SMILES: C(CCCCCCCC(C)C)CCCCCCCCCCC
Compound: (R)-3,4-Dimethoxydalbergione
SMILES: O(C=1C(=O)C([C@@H](C2=CC=CC=C2)C=C)=CC(=O)C1OC)C
Compound: 5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-en-1-yl)-3,7-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-4H-chromen-4-one
SMILES: O1C(C(O)C(O)C(O)C1OC2=C(C=3OC(=C(OC4OC(C(O)C(O)C4O)CO)C(=O)C3C(O)=C2)C5=CC=C(OC)C=C5)CC=C(C)C)CO
Compound: 3'-Deoxymaysin
SMILES: O(C1[C@](OC(C(=O)[C@@H]1O)C)(C2=C(O)C3=C(OC(=CC3=O)C4=CC=C(O)C=C4)C=C2O)[H])[C@@H]5OC([C@H](O)[C@H](O)C5O)C
Compound: [2-({4,5-dihydroxy-2-[4-(7-hydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl)phenoxy]-6-(hydroxymethyl)oxan-3-yl}oxy)-4-hydroxy-4-[(1H-indole-3-carbonyloxy)methyl]oxolan-3-yl]oxidanesulfonic acid
SMILES: S(OC1C(O)(COC1OC2C(O)C(O)C(OC2OC3=CC=C(C4OC5=C(C(=O)C4)C=CC(O)=C5)C=C3)CO)COC(=O)C=6C=7C(NC6)=CC=CC7)(O)(=O)=O
Compound: CDP-DG(a-13:0/i-16:0)
SMILES: P(OC[C@H]1O[C@@H](N2C=CC(=NC2=O)N)C(O)[C@H]1O)(OP(OC[C@H](OC(=O)CCCCCCCCCCCCC(C)C)COC(=O)CCCCCCCCC(CC)C)(O)=O)(O)=O
Compound: TG(18:1(11Z)/14:0/22:5(7Z,10Z,13Z,16Z,19Z))
SMILES: O(C(=O)CCCCCCCCCCCCC)[C@@H](COC(=O)CCCCCCCCC/C=C\CCCCCC)COC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
Compound: OG-PG
SMILES: P(OC[C@H](OC(=O)CCCC(O)=O)COC(=O)CCCCCCC/C=C\CCCCCCCC)(OC[C@@H](O)CO)(O)=O
Compound: 3-sialyl lewis
SMILES: O1[C@](O[C@@H]2[C@@H](O)[C@@H](O[C@@H]([C@@H]2O)CO)O[C@@H]([C@H](O[C@@H]3O[C@H]([C@@H](O)[C@@H](O)[C@@H]3O)C)[C@H](O)CO)[C@@H](NC(=O)C)C=O)(C[C@H](O)[C@@H](NC(=O)C)[C@@]1([C@H](O)[C@H](O)CO)[H])C(O)=O
Compound: 15R-PGE2 methyl ester, 15-acetate
SMILES: O[C@H]1[C@@H]([C@H](C(=O)C1)C/C=C\CCCC(OC)=O)/C=C/[C@H](OC(=O)C)CCCCC
Compound: (2R)-1-(Octadecyloxy)-3-[(9Z)-tetradec-9-enoyloxy]propan-2-yl (5Z,8Z,11Z)-icosa-5,8,11-trienoate
SMILES: O(CCCCCCCCCCCCCCCCCC)C[C@@H](OC(=O)CCC/C=C\C/C=C\C/C=C\CCCCCCCC)COC(=O)CCCCCCC/C=C\CCCC
Compound: (1S,2S,4R)-limonene-1,2-diol
SMILES: CC(=C)[C@@H]1CC[C@](C)(O)[C@@H](O)C1
Compound: Nor-alpha-muricholic acid
SMILES: O[C@H]1[C@]2([C@]3([C@@]([C@](CC3)([C@@H](CC(O)=O)C)[H])(CC[C@@]2([C@@]4([C@]([C@@H]1O)(C[C@H](O)CC4)[H])C)[H])C)[H])[H]
Compound: TG(20:0/15:0/20:0)
SMILES: O(C(COC(=O)CCCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCC)C(=O)CCCCCCCCCCCCCC
Compound: PI(O-18:0/20:5(5Z,8Z,11Z,14Z,17Z))
SMILES: P(OC1C(O)C(O)C(O)[C@@H](O)C1O)(OC[C@H](OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)COCCCCCCCCCCCCCCCCCC)(O)=O
Compound: Pe-nme2(18:0/14:0)
SMILES: P(OCC(OC(=O)CCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCC)(OCCN(C)C)(O)=O
Compound: 6'-Hydroxysiphonaxanthin ester/ 6'-Hydroxysiphonaxanthin dodecenoate/ 6'-Hydroxysiphonaxanthin 19-(trans-delta2-dodecenoate)
SMILES: OC1(C(C[C@@H](O)C=C1C)(C)C)/C=C/C(/C)=C/C=C/C(/C)=C/C=C/C=C(/C=C/C=C(/C(=O)CC=2C(C[C@H](O)CC2C)(C)C)\COC(=O)CCCCCCCCCCCC)\C
Compound: Adenosine thiamine diphosphate
SMILES: S1C(CCOP(OP(OC[C@H]2O[C@@H](N3C4=NC=NC(N)=C4N=C3)[C@@H](O)[C@H]2O)(O)=O)(O)=O)=C([N+](CC=5C(=NC(=NC5)C)N)=C1)C
Compound: 6-Hydroxy-5-methyl-3',4',5'-trimethoxyaurone-4-O-alpha-L-rhamnopyranoside
SMILES: O1C([C@H](O)C(O)[C@H](O)[C@@H]1OC=2C3=C(O/C(/C3=O)=C/C4=CC(OC)=C(OC)C(OC)=C4)C=C(O)C2C)C
Compound: 6-(3-{8-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,4-dihydro-2H-1-benzopyran-4-yl]-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl}phenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: O1C(C(O)C(O)C(O)C1CO)C=2C=3OC(C(O)C(C3C(O)=CC2O)C=4C=5OC(C(O)CC5C(O)=CC4O)C6=CC(OC7OC(C(O)C(O)C7O)C(O)=O)=CC=C6)C8=CC(O)=C(O)C=C8
Compound: (-)-Cassaic acid
SMILES: O[C@@H]1C([C@]2([C@@](C3[C@]([C@H](/C(/CC3)=C\C(O)=O)C)(C(=O)C2)[H])(CC1)C)[H])(C)C
Compound: TG(15:0/22:5(4Z,7Z,10Z,13Z,16Z)/20:4(5Z,8Z,11Z,14Z))
SMILES: O(C(=O)CCCCCCCCCCCCCC)C[C@H](OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC)COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC
Compound: 3,4,5-trihydroxy-6-[2-hydroxy-6-(3-oxopropyl)phenoxy]oxane-2-carboxylic acid
SMILES: O1C(OC2=C(CCC=O)C=CC=C2O)C(O)C(O)C(O)C1C(O)=O
Compound: {[6-({5-[(6-{[(2-carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl)oxy]-7-hydroxy-2-(4-oxocyclohexa-2,5-dien-1-ylidene)-2H-chromen-3-yl}oxy)-3,4-dihydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]methyl}[1-hydroxy-3-(4-hydroxyphenyl)prop-2-en-1-ylidene]oxidanium
SMILES: O(C1C(O)C(O)C(OC1OC=2C=C3C(OC4OC(C(O)C(O)C4O)COC(=O)CC(O)=O)=CC(O)=CC3=[O+]C2C5=CC=C(O)C=C5)COC(=O)/C=C/C6=CC=C(O)C=C6)C7OC(C(O)C(O)C7O)CO
Compound: PS(O-16:0/0:0)
SMILES: P(OC[C@H](O)COCCCCCCCCCCCCCCCC)(OC[C@H](N)C(O)=O)(O)=O
Compound: Pe-nme2(20:3(5Z,8Z,11Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))
SMILES: P(OCC(OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)COC(=O)CCC/C=C\C/C=C\C/C=C\CCCCCCCC)(OCCN(C)C)(O)=O
Compound: Hoduloside VI
SMILES: O(CC12C3(C(C4(C(CC3)C(C(OC5OCC(O)C(O)C5O)CC4)(C)C)C)CCC1C(C(=O)C2)C(O)(C/C=C/C(O)(C)C)C)C)C6OC(C(O)C(O)C6O)CO
Compound: 6-({6-carboxy-2-[4-(5,7-dihydroxy-4-oxo-4H-chromen-2-yl)phenoxy]-4,5-dihydroxyoxan-3-yl}oxy)-3,4-dihydroxy-5-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}oxane-2-carboxylic acid
SMILES: O(C1C(O)C(O)C(OC1OC2=CC=C(C=C2)C=3OC=4C(C(=O)C3)=C(O)C=C(O)C4)C(O)=O)C5OC(C(O)C(O)C5OC(=O)/C=C/C6=CC(OC)=C(O)C=C6)C(O)=O
Compound: 3-[(9Z,12Z,15Z)-Octadeca-9,12,15-trienoyloxy]-2-(octadecyloxy)propyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
SMILES: O(CCCCCCCCCCCCCCCCCC)C(COC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)COC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC
Compound: PA(O-18:0/22:1(11Z))
SMILES: P(OC[C@H](OC(=O)CCCCCCCCC/C=C\CCCCCCCCCC)COCCCCCCCCCCCCCCCCCC)(O)(O)=O
Compound: TG(14:0/22:2(13Z,16Z)/20:0)
SMILES: O(C(=O)CCCCCCCCCCCCCCCCCCC)C[C@@H](OC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC)COC(=O)CCCCCCCCCCCCC
Compound: PKHdiA-PA
SMILES: P(OC[C@H](OC(=O)CCC(=O)/C=C/C(O)=O)COC(=O)CCCCCCCCCCCCCCC)(O)(O)=O
Compound: ({[(2R)-2,3-bis[(15-methylhexadecanoyl)oxy]propoxy](hydroxy)phosphoryl}oxy)({[(2R,3R,5R)-3,4-dihydroxy-5-(2-hydroxy-4-imino-1,4-dihydropyrimidin-1-yl)oxolan-2-yl]methoxy})phosphinic acid
SMILES: P(OC[C@H]1O[C@@H](N2C=CC(=NC2=O)N)C(O)[C@H]1O)(OP(OC[C@H](OC(=O)CCCCCCCCCCCCCC(C)C)COC(=O)CCCCCCCCCCCCCC(C)C)(O)=O)(O)=O
Compound: 5-Hydroxy-7,2',3',4',5'-pentamethoxyflavone
SMILES: O1C(C=2C(OC)=C(OC)C(OC)=C(OC)C2)=CC(=O)C=3C1=CC(OC)=CC3O
Compound: 2-Hydroxy-4-methoxyacetophenone 5-sulfate
SMILES: S(OC1=C(OC)C=C(O)C(=C1)C(=O)C)(O)(=O)=O
Compound: Methyl (3R,4R,6ar,6BS,8ar,11R,12S,12ar,14BS)-3-(acetyloxy)-4,6a,6b,8a,11,12,14b-heptamethyl-14-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicene-4-carboxylate
SMILES: O([C@H]1[C@](C2[C@@](C3[C@]([C@]4(C([C@]5([C@@](CC4)(CC[C@H]([C@@H]5C)C)C)[H])=CC3=O)C)(CC2)C)(CC1)C)(C)C(OC)=O)C(=O)C
Compound: 17-dimethylarsinoyl-9Z-heptadecenoic acid
SMILES: [As](=O)(CCCCCCC/C=C\CCCCCCCC(O)=O)(C)C
Compound: TG(15:0/20:1(11Z)/20:4(5Z,8Z,11Z,14Z))
SMILES: O(C(=O)CCCCCCCCCCCCCC)C[C@@H](OC(=O)CCCCCCCCC/C=C\CCCCCCCC)COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC
Compound: Betavulgaroside VII
SMILES: O([C@@H]1[C@]([C@]2([C@@]([C@@]3([C@]([C@]4(C([C@]5([C@@](CC4)(CCC(C5)(C)C)C(O)=O)[H])=CC3)C)(CC2)C)[H])(CC1)C)[H])(CO)C)[C@@H]6O[C@@H]([C@@H](O)[C@H](O[C@H](OCC(O)=O)[C@@H](O)C(O)=O)[C@H]6O)C(O)=O
Compound: GPEtn(48:0)
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCCCCC)(OCCN)(O)=O
Compound: Jaceidin 4'-glucuronide
SMILES: O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=C(OC)C=C(C=C2)C=3OC4=C(C(=O)C3OC)C(O)=C(OC)C(O)=C4)C(O)=O
Compound: 2-{2,6-dihydroxy-4-[6-hydroxy-7-(3-methylbut-2-en-1-yl)-1-benzofuran-2-yl]phenyl}-6-(2,4-dihydroxyphenyl)-5-hydroxy-4-methylcyclohex-3-ene-1-carboxylic acid
SMILES: OC1C(C(C(C=C1C)C2=C(O)C=C(C=C2O)C=3OC4=C(C3)C=CC(O)=C4CC=C(C)C)C(O)=O)C5=C(O)C=C(O)C=C5
Compound: Dalbinol O-glucoside
SMILES: O1C2C(O)(C=3C(OC2)=CC(OC)=C(OC)C3)C(=O)C4=C1C=5CC(OC5C=C4)C(COC6OC(C(O)C(O)C6O)CO)=C
Compound: TG(15:0/22:1(13Z)/18:0)
SMILES: O([C@H](COC(=O)CCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCC)C(=O)CCCCCCCCCCC/C=C\CCCCCCCC
Compound: (2E,6E)-2,6-bis(2-phenylhydrazono)cyclohex-4-ene-1,3-dione
SMILES: O=C\1\C(=N\NC2=CC=CC=C2)\C(=O)C=C/C1=N\NC3=CC=CC=C3
Compound: 3-[(6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-4-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3,5-dihydroxyoxan-2-yl)methoxy]-3-oxopropanoic acid
SMILES: O(C1C(O)C(OC(OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC=C(O)C=C4)C1O)COC(=O)CC(O)=O)C5OCC(O)(C5O)CO
Compound: TG(20:4(5Z,8Z,11Z,14Z)/18:4(6Z,9Z,12Z,15Z)/18:3(9Z,12Z,15Z))
SMILES: O(C(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)C[C@@H](OC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC)COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC
Compound: Scutellarein 7,4'-dimethyl ether 6-glucoside
SMILES: O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC=2C(O)=C3C(OC(=CC3=O)C4=CC=C(OC)C=C4)=CC2OC)CO
Compound: Tg(16:1(9z)/20:0/20:4(5z,8z,11z,14z))[iso6]
SMILES: O(C(=O)CCCCCCCCCCCCCCCCCCC)[C@H](COC(=O)CCCCCCC/C=C\CCCCCC)COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC
Compound: PI(P-18:0/0:0)
SMILES: P(OC1C(O)C(O)C(O)[C@@H](O)C1O)(OC[C@H](O)CO/C=C\CCCCCCCCCCCCCCCC)(O)=O
Compound: TG(15:0/18:1(11Z)/20:3(5Z,8Z,11Z))
SMILES: O(C(=O)CCCCCCCCCCCCCC)C[C@H](OC(=O)CCCCCCCCC/C=C\CCCCCC)COC(=O)CCC/C=C\C/C=C\C/C=C\CCCCCCCC
Compound: Brianthein X
SMILES: Cl[C@@H]1[C@@]2(OC(=O)[C@@H]([C@@]2(O)C(OC(=O)C)[C@@]3([C@]([C@H]4O[C@H]4[C@@H](OC(=O)C)[C@@H]3C)([C@@H](O)C=CC1=C)C)[H])C)[H]
Compound: 1-(1,2-Dithiolan-3-yl)ethan-1-one
SMILES: S1SCCC1C(=O)C
Compound: (5R,8R,11R)-d9-4-NeuroF[4S,7R]
SMILES: O1[C@H]([C@H](O)C[C@@]1([C@H](O)/C=C/[C@H](O)C/C=C\C/C=C\C/C=C\CC)[H])CCC(O)=O
Compound: (2S)-2-amino-3-({hydroxy[(2R)-2-[(11Z)-icos-11-enoyloxy]-3-[(11Z)-octadec-11-enoyloxy]propoxy]phosphoryl}oxy)propanoic acid
SMILES: P(OC[C@H](OC(=O)CCCCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCCCC/C=C\CCCCCC)(OC[C@H](N)C(O)=O)(O)=O
Compound: 3,12,15-Trioxo-5beta-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])(C(=O)C[C@@]2([C@@H](CCC(O)=O)C)[H])[H])C
Compound: {[5-({6-[(acetyloxy)methyl]-4,5-dihydroxy-2-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxan-3-yl}oxy)-3,4-dihydroxyoxolan-3-yl]methoxy}sulfonic acid
SMILES: S(OCC1(O)C(O)C(OC2C(O)C(O)C(OC2OC=3C=C4OC(=CC(=O)C4=C(O)C3)C5=CC=C(O)C=C5)COC(=O)C)OC1)(O)(=O)=O
Compound: beta-Allocortol
SMILES: O[C@]1([C@@]2([C@]([C@]3([C@@]([C@@]4([C@@](CC3)(C[C@H](O)CC4)[H])C)([C@@H](O)C2)[H])[H])(CC1)[H])C)[C@H](O)CO
Compound: 2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-({2,3,6-trihydroxy-5-[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl}sulfanyl)ethyl}-C-hydroxycarbonimidoyl)butanoic acid
SMILES: S(C=1C(O)=C(C(OC2OC(C(O)C(O)C2O)CO)=C(O)C1O)C(=O)/C=C/C3=CC=C(O)C=C3)CC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O
Compound: (2S)-5,4'-Dihydroxy-7,3'-dimethoxyflavanone 4'-apiosyl-(1->2)-glucoside
SMILES: O(C1[C@@H](O)[C@H](O)C(O[C@H]1OC2=C(OC)C=C([C@H]3OC=4C(C(=O)C3)=C(O)C=C(OC)C4)C=C2)CO)[C@@H]5OCC(O)([C@@H]5O)CO
Compound: 6-[5-(3,5-dihydroxy-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-2-yl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: O1C(C(O)C(O)C(O)C1OC=2C=C3OC(C4=CC(OC5OC(C(O)C(O)C5O)C(O)=O)=C(O)C=C4)=C(O)C(=O)C3=C(O)C2)CO
Compound: (2S)-2-(Octadecyloxy)-3-(tetradecanoyloxy)propyl (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate
SMILES: O(CCCCCCCCCCCCCCCCCC)[C@@H](COC(=O)CCCCCCCCCCCCC)COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC
Compound: Kurzichalcolactone
SMILES: O1C2CC(CC1(O)C=CC3=CC=CC=C3)C4=C(OC(=O)CCC2)C=C(O)C(=C4O)C(=O)/C=C/C5=CC=CC=C5
Compound: (6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate
SMILES: O1C(C(O)C(O)C(O)C1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(O)=C(O)C=C4)COC(=O)/C=C/C5=CC=C(O)C=C5
Compound: 9S,12S,13S-trihydroxy-10E,15Z-octadecadienoic acid
SMILES: O[C@@H](CCCCCCCC(O)=O)/C=C/[C@H](O)[C@@H](O)C/C=C\CC
Compound: Pitheduloside D
SMILES: O(C1C(C2C(C3C(C4(C(C5C(C(O)C4)(CCC(C5)(C)C)C(O)=O)=CC3)C)(CC2)C)(CC1)C)(C)C)C6OC(C(O)C(O)C6O)COC7OCC(O)C(O)C7OC8OCC(O)C(O)C8O
Compound: (2S)-3-(Icosanoyloxy)-2-(octadecyloxy)propyl (11Z)-icos-11-enoate
SMILES: O(CCCCCCCCCCCCCCCCCC)[C@@H](COC(=O)CCCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCC/C=C\CCCCCCCC
Compound: Boeravinone A
SMILES: O1C2=C(C=3C(OC2OC)=CC=CC3)C(=O)C4=C1C=C(O)C(=C4O)C
Compound: TG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/15:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))
SMILES: O(C(=O)CCCCCCCCCCCCCC)C(COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
Compound: Mundulone
SMILES: O1C(C(O)CC=2C1=CC=3OC=C(C(=O)C3C2)C4=C(OC)C5=C(OC(C=C5)(C)C)C=C4)(C)C
Compound: 2-({2-[(2-{[(1-{2-[(2-amino-1-hydroxyethylidene)amino]-3-hydroxypropanoyl}pyrrolidin-2-yl)(hydroxy)methylidene]amino}-1-hydroxy-4-(methylsulfanyl)butylidene)amino]-1-hydroxy-3-phenylpropylidene}amino)-3-methylbutanimidic acid
SMILES: S(CCC(NC(=O)C1N(CCC1)C(=O)C(NC(=O)CN)CO)C(=O)NC(CC2=CC=CC=C2)C(=O)NC(C(C)C)C(=O)N)C
Compound: OHODiA-PA
SMILES: P(OC[C@H](OC(=O)CCCC(O)/C=C/C(O)=O)COC(=O)CCCCCCC/C=C\CCCCCCCC)(O)(O)=O
Compound: 6-[(2-{3-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-4-(methoxymethyl)phenyl}-3,5-dihydroxy-3,4-dihydro-2H-1-benzopyran-7-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: O1C(OC=2C=C(C3OC=4C(CC3O)=C(O)C=C(OC5OC(C(O)C(O)C5O)C(O)=O)C4)C=CC2COC)C(O)C(O)C(O)C1C(O)=O
Compound: Syringetin 3-(6''-acetylglucoside)
SMILES: O1[C@@H]([C@@H](O)C(O)C(O)[C@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(OC)=C(O)C(OC)=C4)COC(=O)C
Compound: N-[(2S,3R)-1,3-Dihydroxyoctadecan-2-yl]pentacosanimidic acid
SMILES: O[C@H](CCCCCCCCCCCCCCC)[C@@H](NC(=O)CCCCCCCCCCCCCCCCCCCCCCCC)CO
Compound: 3',5,6-Trihydroxy-3,4',7,8-tetramethoxyflavone 3-glucoside
SMILES: O1C(C(O)C(O)C(O)C1OC2=C(OC3=C(C2=O)C(OC)=C(OC)C(O)=C3OC)C4=CC(OC)=C(O)C=C4)CO
Compound: 2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-{[2-(3,4-dimethoxyphenyl)-1-{[2-(3,4-dimethoxyphenyl)ethyl]-C-hydroxycarbonimidoyl}-2-hydroxyethyl]sulfanyl}ethyl}-C-hydroxycarbonimidoyl)butanoic acid
SMILES: S(C(C(O)C1=CC(OC)=C(OC)C=C1)C(=O)NCCC2=CC(OC)=C(OC)C=C2)CC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O
Compound: 8-Caffeoyl-3,4-dihydro-5,7-dihydroxy-4-phenylcoumarin
SMILES: O1C2=C(C(CC1=O)C3=CC=CC=C3)C(O)=CC(O)=C2C(=O)/C=C/C4=CC(O)=C(O)C=C4
Compound: (2R)-2-Hydroxy-3-(icosanoyloxy)propyl (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate
SMILES: O(C(=O)CCCCCCCCCCCCCCCCCCC)C[C@@H](O)COC(=O)CCCCCC/C=C\C/C=C\C/C=C\C/C=C\CC
Compound: Denticulaflavonol
SMILES: OC1=C(C\C=C(\CCC2C3(C(C(CCC3)(C)C)CCC2=C)C)/C)C(O)=CC=4OC(=C(O)C(=O)C14)C5=CC=C(O)C=C5
Compound: PS(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))
SMILES: P(OC[C@H](OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)(OC[C@H](N)C(O)=O)(O)=O
Compound: 16-F1t-PhytoP
SMILES: O[C@@H]1[C@H]([C@H]([C@H](O)C1)/C=C/[C@@H](O)CC)CCCCCCCC(O)=O
Compound: 3-hydroxy-3-[(C-hydroxycarbonimidoyl)imino]-2-oxopropanoic acid
SMILES: O=C(NC(=O)N)C(=O)C(O)=O
Compound: 1-dimethylarsinoyl-(2Z,5Z, 8Z,11Z,14Z,17Z)-heneicosahexaene
SMILES: [As](=O)(C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC)(C)C
Compound: 6-[3-(4-{8-[3,7-dihydroxy-2-(3-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-yl]-3,5,7-trihydroxy-2-(3-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-6-yl}-3,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: O1C2=C(C3C(O)C(OC4=C3C=CC(O)=C4)C5=CC(O)=CC=C5)C(O)=C(C6C(O)C(OC7=C6C=CC(O)=C7)C8=CC(OC9OC(C(O)C(O)C9O)C(O)=O)=CC=C8)C(O)=C2CC(O)C1C%10=CC(O)=CC=C%10
Compound: 1-(2-methoxy-pentadecanyl)-sn-glycero-3-phosphoserine
SMILES: P(OC[C@H](O)COCC(OC)CCCCCCCCCCCCC)(OC[C@H](N)C(O)=O)(O)=O
Compound: 6-{[1-(7-chloro-3,5,6,8-tetramethoxy-4-oxo-4H-chromen-2-yl)-3-methoxy-4-oxocyclohexa-2,5-dien-1-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: ClC1=C(OC)C=2OC(C3(OC4OC(C(O)C(O)C4O)C(O)=O)C=C(OC)C(=O)C=C3)=C(OC)C(=O)C2C(OC)=C1OC
Compound: OHDdiA-PA
SMILES: P(OC[C@H](OC(=O)CCCCCCCC(O)/C=C/C(O)=O)COC(=O)CCCCCCC/C=C\CCCCCCCC)(O)(O)=O
Compound: {[(methylsulfanyl)selanyl]sulfanyl}methane
SMILES: [Se](SC)SC
Compound: Kaempferol 3-rhamnoside-7-galacturonide
SMILES: O1C([C@H](O)C(O)[C@H](O)[C@@H]1OC=2C(=O)C=3C(OC2C4=CC=C(O)C=C4)=CC(O[C@@H]5OC([C@H](O)[C@H](O)C5O)C(O)=O)=CC3O)C
Compound: (2S)-2-amino-3-({[(2R)-3-(docosanoyloxy)-2-(tetracosanoyloxy)propoxy](hydroxy)phosphoryl}oxy)propanoic acid
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCCC)(OC[C@H](N)C(O)=O)(O)=O
Compound: 9,12-dimethoxy-13-hydroxy-10-octadecenoic acid
SMILES: O(C(C(O)CCCCC)/C=C/C(OC)CCCCCCCC(O)=O)C
Compound: 1-Hydroxy-4-[5-hydroxy-2,2-dimethyl-10-(2-methylbut-3-en-2-yl)-8-oxo-2H,3H,4H,8H-pyrano[3,2-g]chromen-4-yl]-3,5,6-trimethoxy-9,10-dihydroacridin-9-one
SMILES: O1C(CC(C2=C1C(C(C)(C)C=C)=C3OC(=O)C=CC3=C2O)C=4C=5NC6=C(C(=O)C5C(O)=CC4OC)C=CC(OC)=C6OC)(C)C
Compound: PI(P-16:0/22:4(7Z,10Z,13Z,16Z))
SMILES: P(OC1C(O)C(O)C(O)[C@@H](O)C1O)(OC[C@H](OC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)CO/C=C\CCCCCCCCCCCCCC)(O)=O
Compound: TG(15:0/20:4(5Z,8Z,11Z,14Z)/22:4(7Z,10Z,13Z,16Z))
SMILES: O(C(=O)CCCCCCCCCCCCCC)C[C@@H](OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)COC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC
Compound: PG(20:1(11Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))
SMILES: P(OC[C@H](OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)COC(=O)CCCCCCCCC/C=C\CCCCCCCC)(OC[C@@H](O)CO)(O)=O
Compound: 6-[(8a-carboxy-4,4,6a,6b,14b-pentamethyl-11-methylidene-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl)oxy]-3,5-dihydroxy-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylic acid
SMILES: O(C1C(C2C(C3C(C4(C(C5C(CC4)(CCC(C5)=C)C(O)=O)=CC3)C)(CC2)C)(CC1)C)(C)C)C6OC(C(O)C(OC7OCC(O)C(O)C7O)C6O)C(O)=O
Compound: Phloretin 2'-O-(6''-O-acetylglucoside)
SMILES: O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC=2C(C(=O)CCC3=CC=C(O)C=C3)=C(O)C=C(O)C2)COC(=O)C
Compound: (5-{4-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-3,5,7-trihydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,4-dihydro-2H-1-benzopyran-2-yl}-2-hydroxyphenyl)oxidanesulfonic acid
SMILES: S(OC=1C=C(C2OC3=C(C(C2O)C=4C=5OC(C(O)CC5C(O)=CC4O)C6=CC(O)=C(O)C=C6)C(O)=C(C7OC(C(O)C(O)C7O)CO)C(O)=C3)C=CC1O)(O)(=O)=O
Compound: 5'-O-Methylmelledonal
SMILES: O[C@@]12[C@@]([C@@]3([C@@](O)(CC([C@@H]3O)(C)C)C=C1C=O)[H])(C[C@H]2OC(=O)C=4C(=CC(OC)=CC4O)C)C
Compound: Fagopyrine
SMILES: OC1=C2C3=C4C5=C6C2=C(O)C(C7NCCCC7)=C(O)C6=C(O)C8=C5C(=C9C4=C(C(O)=C3C(O)=C1C%10NCCCC%10)C(=O)C=C9C)C(=CC8=O)C
Compound: Malvidin 3-rutinoside
SMILES: O1C([C@@H](O)C(O)C(O)[C@@H]1OC=2C(=[O+]C=3C(C2)=C(O)C=C(O)C3)C4=CC(OC)=C(O)C(OC)=C4)CO[C@@H]5OC([C@H](O)[C@H](O)C5O)C
Compound: TG(16:1(9Z)/14:1(9Z)/16:1(9Z))
SMILES: O(C(COC(=O)CCCCCCC/C=C\CCCCCC)COC(=O)CCCCCCC/C=C\CCCCCC)C(=O)CCCCCCC/C=C\CCCC
Compound: Quercetagetin 3,5,6,3'-tetramethyl ether
SMILES: O1C2=C(C(OC)=C(OC)C(O)=C2)C(=O)C(OC)=C1C3=CC(OC)=C(O)C=C3
Compound: (2S)-2-(Octadecyloxy)-3-(pentadecanoyloxy)propyl (13Z,16Z)-docosa-13,16-dienoate
SMILES: O(CCCCCCCCCCCCCCCCCC)[C@@H](COC(=O)CCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC
Compound: 27-O-demethylrifabutin
SMILES: O1C2=C3C4=C5NC6(N=C5C(=NC(=O)C(=CC=C[C@H]([C@H](O)[C@@H]([C@H](O)[C@H]([C@@H](OC(=O)C)[C@@H]([C@H](O)C=CO[C@@]1(C3=O)C)C)C)C)C)C)C(O)=C4C(O)=C2C)CCN(CC6)CC(C)C
Compound: 6-Amino-4-hydroxy-3-[(e)-2-{7-sulfO-4-[(e)-2-(4-sulfophenyl)diazen-1-yl]naphthalen-1-yl}diazen-1-yl]naphthalene-2,7-disulfonic acid
SMILES: S(O)(=O)(=O)C1=CC=2C(C(O)=C1/N=N/C3=C4C(=C(/N=N/C5=CC=C(S(O)(=O)=O)C=C5)C=C3)C=CC(S(O)(=O)=O)=C4)=CC(N)=C(S(O)(=O)=O)C2
Compound: Hexaacetylpyracanthoside
SMILES: O1C([C@@H](OC(=O)C)[C@H](OC(=O)C)C(OC(=O)C)[C@@H]1OC=2C=C3OC(CC(=O)C3=C(O)C2)C4=CC(OC(=O)C)=C(OC(=O)C)C=C4)COC(=O)C
Compound: 5-Hydroxy-4,6-dioxyheptanoic acid
SMILES: OC(C(=O)CCC(O)=O)C(=O)C
Compound: 12-keto tridecanoic acid
SMILES: O=C(CCCCCCCCCCC(O)=O)C
Compound: {[(e)-[(4E)-5-methanesulfinyl-1-{[3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]sulfanyl}pent-4-en-1-ylidene]amino]oxy}sulfonic acid
SMILES: S(C1OC(C(O)C(O)C1O)COC(=O)/C=C/C2=CC(OC)=C(O)C(OC)=C2)\C(=N\OS(O)(=O)=O)\CC/C=C/S(=O)C
Compound: PA(15:1(9Z)/0:0)
SMILES: P(OC[C@H](O)COC(=O)CCCCCCC/C=C\CCCCC)(O)(O)=O
Compound: 6-(benzyloxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: O1C(OCC2=CC=CC=C2)C(O)C(O)C(O)C1C(O)=O
Compound: PS-PG
SMILES: P(OC[C@H](OC(=O)CCC(O)=O)COC(=O)CCCCCCCCCCCCCCC)(OC[C@@H](O)CO)(O)=O
Compound: {[(e)-[2-(4-{[5-(acetyloxy)-3,4-dihydroxy-6-methyloxan-2-yl]oxy}phenyl)-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}ethylidene]amino]oxy}sulfonic acid
SMILES: S(C1OC(C(O)C(O)C1O)CO)\C(=N\OS(O)(=O)=O)\CC2=CC=C(OC3OC(C(OC(=O)C)C(O)C3O)C)C=C2
Compound: PI(O-20:0/16:1(9Z))
SMILES: P(OC1C(O)C(O)C(O)[C@@H](O)C1O)(OC[C@H](OC(=O)CCCCCCC/C=C\CCCCCC)COCCCCCCCCCCCCCCCCCCCC)(O)=O
Compound: Ammonium alum
SMILES: S([O-])([O-])(=O)=O.S([O-])([O-])(=O)=O.[Al+3].O.O.O.O.O.O.O.O.O.O.O.O.[NH4+]
Compound: Elatoside E
SMILES: O([C@@H]1C([C@]2([C@@]([C@@]3([C@]([C@]4(C([C@]5([C@@](CC4)(CCC(C5)(C)C)C(O)=O)[H])=CC3)C)(CC2)C)[H])(CC1)C)[H])(C)C)[C@@H]6OC[C@H](O)[C@H](O[C@@H]7O[C@@H]([C@@H](O)[C@H](O)[C@H]7O)CO)[C@H]6O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O
Compound: (2R)-1-(Octadecyloxy)-3-[(9Z)-tetradec-9-enoyloxy]propan-2-yl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
SMILES: O(CCCCCCCCCCCCCCCCCC)C[C@@H](OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)COC(=O)CCCCCCC/C=C\CCCC
Compound: Clematin
SMILES: O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC=2C=C3OC(CC(=O)C3=C(O)C2)C4=CC(OC)=C(O)C=C4)CO[C@@H]5OC([C@H](O)C(O)[C@@H]5O)C
Compound: 2-[2-({19-amino-6-[(3,4-dicarboxybutanoyl)oxy]-11,16,18-trihydroxy-5,9-dimethylicosan-7-yl}oxy)-2-oxoethyl]butanedioic acid
SMILES: O(C(C(OC(=O)CC(CC(O)=O)C(O)=O)C(CCCC)C)CC(CC(O)CCCCC(O)CC(O)C(N)C)C)C(=O)CC(CC(O)=O)C(O)=O
Compound: 3alpha,6beta,7alpha,12beta-Tetrahydroxy-5beta-cholan-24-oic Acid
SMILES: O[C@H]1[C@]2([C@]([C@]3([C@@]([C@@]4([C@]([C@H](O)[C@H]3O)(C[C@H](O)CC4)[H])C)(C1)[H])[H])(CC[C@@]2([C@@H](CCC(O)=O)C)[H])[H])C
Compound: 4-[(3-Carboxypropanoyl)oxy]-3,5-bis({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})-1-hydroxycyclohexane-1-carboxylic acid
SMILES: O(C1C(OC(=O)/C=C/C2=CC(O)=C(O)C=C2)CC(O)(CC1OC(=O)/C=C/C3=CC(O)=C(O)C=C3)C(O)=O)C(=O)CCC(O)=O
Compound: alpha-Allocortolone
SMILES: O[C@]1([C@@]2([C@]([C@]3([C@@]([C@@]4([C@@](CC3)(C[C@H](O)CC4)[H])C)(C(=O)C2)[H])[H])(CC1)[H])C)[C@@H](O)CO
Compound: PA(21:0/I-15:0)
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCCC(C)C)COC(=O)CCCCCCCCCCCCCCCCCCCC)(O)(O)=O
Compound: PI(15:1(9Z)/15:1(9Z))
SMILES: P(OC1C(O)C(O)C(O)[C@@H](O)C1O)(OC[C@H](OC(=O)CCCCCCC/C=C\CCCCC)COC(=O)CCCCCCC/C=C\CCCCC)(O)=O
Compound: 10-{[6-({[3,4-dihydroxy-6-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid
SMILES: O(C1C(C2C(C3C(C4(C(C5C(CC4)(CCC(C5)(C)C)C(O)=O)=CC3)C)(CC2)C)(CC1)C)(C)C)C6OC(C(O)C(O)C6O)COC7OC(C(OC8OC(C(O)C(O)C8O)C)C(O)C7O)CO
Compound: PS(20:2(11Z,14Z)/17:0)
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCC/C=C\C/C=C\CCCCC)(OC[C@H](N)C(O)=O)(O)=O
Compound: 1-O,3-O-Bis(1-O,2-O-dioctanoyl-L-glycero-3-phospho)-L-glycerol
SMILES: P(OC[C@H](OC(=O)CCCCCCC)COC(=O)CCCCCCC)(OCC(O)COP(OC[C@H](OC(=O)CCCCCCC)COC(=O)CCCCCCC)(O)=O)(O)=O
Compound: Clovane-2beta,9alpha-diol
SMILES: O[C@@H]1[C@]23[C@](C(C1)(C)C)(CC[C@](C2)([C@H](O)CC3)C)[H]
Compound: 9,12-dihydroxy stearic acid
SMILES: OC(CCC(O)CCCCCC)CCCCCCCC(O)=O
Compound: PA(A-25:0/A-17:0)
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCCCC(CC)C)COC(=O)CCCCCCCCCCCCCCCCCCCCC(CC)C)(O)(O)=O
Compound: PA(13:0/0:0)
SMILES: P(OC[C@H](O)COC(=O)CCCCCCCCCCCC)(O)(O)=O
Compound: TG(20:5(5Z,8Z,11Z,14Z,17Z)/15:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))
SMILES: O(C(=O)CCCCCCCCCCCCCC)[C@@H](COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
Compound: ent-20-epi-20-E4t-NeuroP
SMILES: O[C@@H]1[C@H]([C@H](C(=O)C1)C/C=C\C/C=C\C/C=C\CCC(O)=O)/C=C/[C@@H](O)CC
Compound: (2E,6E,10Z,14Z,18Z,22E)-3,7,11,15,19,23,27,31,35-Nonamethylhexatriaconta-2,6,10,14,18,22-hexaen-1-ol
SMILES: OC\C=C(\CC\C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC\C=C(\CCCC(CCCC(CCCC(C)C)C)C)/C)/C)/C)/C)/C)/C
Compound: Physagulin G
SMILES: O1C2(C3(C(O)(C(OC(=O)C)C12)C4C(CC3)C5(C(O)(C(O)C4)CC=CC5=O)C)C)C(C6OC(=O)C(=C(C6)COC7OC(C(O)C(O)C7O)CO)C)C
Compound: {[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-hydroxy-2-imino-3,9-dihydro-2H-purin-9-yl)oxolan-2-yl]methoxy}[({[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-hydroxy-2-imino-3,9-dihydro-2H-purin-9-yl)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]phosphinic acid
SMILES: P(OC[C@H]1O[C@@H](N2C=3NC(=NC(=O)C3N=C2)N)[C@H](O)[C@@H]1O)(OP(OC[C@H]4O[C@@H](N5C=6NC(=NC(=O)C6N=C5)N)[C@H](O)[C@@H]4O)(O)=O)(O)=O
Compound: 5-hydroperoxy-7-[3,5-epidioxy-2-(2-octenyl)-cyclopentyl]-6-heptenoic acid
SMILES: O1OC\2CC1C(/C2=C/C(OO)CCCC(O)=O)C/C=C/CCCCC
Compound: (2S,3S,4S,5R,6S)-6-{[7-chloro-5-(2-chlorophenyl)-2-hydroxy-3H-1,4-benzodiazepin-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: ClC1=CC=2C(=NC(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)C(=O)NC2C=C1)C=4C(Cl)=CC=CC4
Compound: {[1-(7-hydroxy-2-oxo-2H-chromen-8-yl)-3-methylbut-3-en-2-yl]oxy}sulfonic acid
SMILES: S(OC(CC=1C=2OC(=O)C=CC2C=CC1O)C(C)=C)(O)(=O)=O
Compound: PE(P-18:0/14:0)
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCCCC)CO/C=C\CCCCCCCCCCCCCCCC)(OCCN)(O)=O
Compound: PI(P-20:0/16:1(9Z))
SMILES: P(OC1C(O)C(O)C(O)[C@@H](O)C1O)(OC[C@H](OC(=O)CCCCCCC/C=C\CCCCCC)CO/C=C\CCCCCCCCCCCCCCCCCC)(O)=O
Compound: (2R)-3-(Octadecyloxy)-2-(pentadecanoyloxy)propyl icosanoate
SMILES: O(CCCCCCCCCCCCCCCCCC)C[C@@H](OC(=O)CCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCC
Compound: Asplenetin
SMILES: O1C(=C(CCC(C)C)C(=O)C=2C1=CC(O)=CC2O)C3=CC(O)=C(O)C(O)=C3
Compound: Trimethyl({2-[4-(2-{4-[2-(trimethylazaniumyl)ethoxy]phenyl}pentyl)phenoxy]ethyl})azanium diiodide
SMILES: [I-].[I-].O(CC[N+](C)(C)C)C1=CC=C(C(CCC)CC2=CC=C(OCC[N+](C)(C)C)C=C2)C=C1
Compound: PG(22:4(7Z,10Z,13Z,16Z)/19:1(9Z))
SMILES: P(OC[C@H](OC(=O)CCCCCCC/C=C\CCCCCCCCC)COC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)(OC[C@@H](O)CO)(O)=O
Compound: Tg(14:0/15:0/i-12:0)
SMILES: O([C@@H](COC(=O)CCCCCCCCCCCCC)COC(=O)CCCCCCCCC(C)C)C(=O)CCCCCCCCCCCCCC
Compound: (-)-Salvisyriacolide
SMILES: OC1C2[C@@]([C@H]([C@](O)(C1)C)CC/C(/C)=C/CC3OC(=O)C=C3C)(CC[C@@H](O)[C@@]2(CO)C)C
Compound: dotriacontan-2-ol
SMILES: OC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)C
Compound: (S)-2,3-Dihydro-3,5-dihydroxy-2-oxo-3-indoleacetic acid 5-glucoside
SMILES: O1C(C(O)C(O)C(O)C1OC2=CC=3C(O)(C(=O)NC3C=C2)CC(O)=O)CO
Compound: TG(15:0/18:4(6Z,9Z,12Z,15Z)/20:5(5Z,8Z,11Z,14Z,17Z))
SMILES: O(C(=O)CCCCCCCCCCCCCC)C[C@@H](OC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC)COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
Compound: 9,13-dihydroxy-12-ethoxy-10-octadecenoic acid
SMILES: O(C(C(O)CCCCC)/C=C/C(O)CCCCCCCC(O)=O)CC
Compound: 4,4,6a,6b,8a,11,12,14b-Octamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl tetratriacontanoate
SMILES: O(C1C(C2C(C3C(C4(C(C5C(CC4)(CCC(C5C)C)C)=CC3)C)(CC2)C)(CC1)C)(C)C)C(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
Compound: Ketochaulmoogric acid
SMILES: O=C(CCCCCCCCCCC=1CCCC1)CC(O)=O
Compound: 3-({2-[(3-{[4-({[({[5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-1,2-dihydroxy-3,3-dimethylbutylidene]amino}-1-hydroxypropylidene)amino]ethyl}sulfanyl)-2-methyl-3-oxopropanoic acid
SMILES: S(CCNC(=O)CCNC(=O)C(O)C(COP(OP(OCC1OC(N2C3=NC=NC(N)=C3N=C2)C(O)C1O)(O)=O)(O)=O)(C)C)C(=O)C(C)C(O)=O
Compound: 1'''-Hydroxy-2''',3'''-Epoxylupinifolin
SMILES: O1C(C1C(O)C=2C=3OC(CC(=O)C3C(O)=C4C2OC(C=C4)(C)C)C5=CC=C(O)C=C5)(C)C
Compound: PS(DIME(13,5)/MONOME(11,5))
SMILES: P(OCC(OC(=O)CCCCCCCCCCC=1OC(CCCCC)=CC1C)COC(=O)CCCCCCCCCCCCC=2OC(=C(C2C)C)CCCCC)(OCC(N)C(O)=O)(O)=O
Compound: Rhamnocitrin 3-O-sulfate
SMILES: S(OC1=C(OC=2C(C1=O)=C(O)C=C(OC)C2)C3=CC=C(O)C=C3)(O)(=O)=O
Compound: 2-{3b-[5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-3,4-dihydro-2H-1-benzopyran-2-yl]-5,7,8a-trihydroxy-1,6,8-trioxo-1H,3ah,3BH,6H,8H,8ah-cyclopenta[a]inden-3-yl}-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate
SMILES: O1C(C23C4C(O)(C(=O)C2=C(O)C(=O)C(O)=C3)C(=O)C=C4C5OC=6C(CC5OC(=O)C7=CC(O)=C(O)C(O)=C7)=C(O)C=C(O)C6)C(OC(=O)C8=CC(O)=C(O)C(O)=C8)CC=9C1=CC(O)=CC9O
Compound: POB-PG
SMILES: P(OC[C@H](OC(=O)CCC=O)COC(=O)CCCCCCCCCCCCCCC)(OC[C@@H](O)CO)(O)=O
Compound: {3-hydroxy-6-[2,4,6-trihydroxy-3-(4-hydroxybenzoyl)phenyl]-4,5-bis(3,4,5-trihydroxybenzoyloxy)oxan-2-yl}methyl 3,4,5-trihydroxybenzoate
SMILES: O1C(C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C1COC(=O)C4=CC(O)=C(O)C(O)=C4)C5=C(O)C(=C(O)C=C5O)C(=O)C6=CC=C(O)C=C6
Compound: PS(16:0/14:1(9Z))
SMILES: P(OC[C@H](OC(=O)CCCCCCC/C=C\CCCC)COC(=O)CCCCCCCCCCCCCCC)(OC[C@H](N)C(O)=O)(O)=O
Compound: PG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))
SMILES: P(OC[C@H](OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)(OC[C@@H](O)CO)(O)=O
Compound: 28-[Glucosyl-(1->6)-glucosyl]oleanolic acid 3-arabinoside
SMILES: O(C1C(C2C(C3C(C4(C(C5C(CC4)(CCC(C5)(C)C)C(OC6OC(C(O)C(O)C6O)COC7OC(C(O)C(O)C7O)CO)=O)=CC3)C)(CC2)C)(CC1)C)(C)C)C8OCC(O)C(O)C8O
Compound: Pe-nme2(22:4(7Z,10Z,13Z,16Z)/24:1(15Z))
SMILES: P(OCC(OC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)(OCCN(C)C)(O)=O
Compound: ent-11-D4t-NeuroP
SMILES: O[C@H]1[C@@H]([C@@H](C(=O)C1)/C=C/[C@H](O)C/C=C\C/C=C/C/C=C\CC)CCC(O)=O
Compound: 2-{[(2E)-3-(3,4-dihydroxyphenyl)-1-hydroxyprop-2-en-1-ylidene]amino}-5-hydroxybenzoic acid
SMILES: OC1=CC(=C(NC(=O)\C=C\C2=CC(O)=C(O)C=C2)C=C1)C(O)=O
Compound: 2',4',alpha-Trihydroxy-4-methoxydihydrochalcone
SMILES: O[C@H](CC1=CC=C(OC)C=C1)C(=O)C2=C(O)C=C(O)C=C2
Compound: (3-{8,8-dimethyl-2-oxo-2H,8H-pyrano[2,3-f]chromen-3-yl}-2-hydroxy-6-methoxyphenyl)oxidanesulfonic acid
SMILES: S(OC=1C(O)=C(C2=CC3=C(OC2=O)C4=C(OC(C=C4)(C)C)C=C3)C=CC1OC)(O)(=O)=O
Compound: Apigenin 7-(2''-acetyl-6''-methylglucuronide)
SMILES: O1C([C@@H](O)[C@H](O)C(OC(=O)C)[C@@H]1OC=2C=C3OC(=CC(=O)C3=C(O)C2)C4=CC=C(O)C=C4)C(OC)=O
Compound: (24R)-11alpha,20,24-trihydroxyecdysone
SMILES: [H][C@@]12C[C@@H](O)[C@@H](O)C[C@]1(C)[C@@]1([H])[C@H](O)C[C@]3(C)[C@]([H])(CC[C@@]3(O)C1=CC2=O)[C@@](C)(O)[C@H](O)C[C@@H](O)C(C)(C)O
Compound: N-[3,4-Dihydroxy-1-({hydroxy[(2,3,4,5,6-pentahydroxycyclohexyl)oxy]phosphoryl}oxy)octadecan-2-yl]-2-hydroxyhexacosanimidic acid
SMILES: P(OC1C(O)C(O)C(O)C(O)C1O)(OCC(NC(=O)C(O)CCCCCCCCCCCCCCCCCCCCCCCC)C(O)C(O)CCCCCCCCCCCCCC)(O)=O
Compound: 5-Hydroxy-3,7,8,2'-tetramethoxyflavone
SMILES: O1C2=C(C(=O)C(OC)=C1C=3C(OC)=CC=CC3)C(O)=CC(OC)=C2OC
Compound: {2-hydroxy-5-[3-(4-methoxy-1-benzofuran-5-yl)-3-oxopropanoyl]phenyl}oxidanesulfonic acid
SMILES: S(OC=1C=C(C(=O)CC(=O)C2=C(OC)C3=C(OC=C3)C=C2)C=CC1O)(O)(=O)=O
Compound: 1beta,3alpha,7alpha,12alpha-Tetrahydroxy-5beta-cholestan-26-oic acid
SMILES: O[C@@H]1[C@]2([C@]([C@]3([C@@]([C@@]4([C@](C[C@H]3O)(C[C@H](O)C[C@H]4O)[H])C)(C1)[H])[H])(CC[C@@]2([C@@H](CCCC(C)C(O)=O)C)[H])[H])C
Compound: 3,4,5-trihydroxy-6-[(2,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-3-yl)oxy]oxane-2-carboxylic acid
SMILES: O(C1C(O)C(O)C(OC1O)COC2OC(C(O)C(O)C2O)C)C3OC(C(O)C(O)C3O)C(O)=O
Compound: Xeniasterol-b
SMILES: O[C@]12[C@@]([C@@]3([C@]([C@]4([C@@]([C@](CC4)([C@H](C)/C=C/[C@@H](C(C)C)C)[H])(CC3)C)[H])([C@@H](OC(=O)C)[C@H]1O)[H])[H])(CC[C@H](O)C2)C
Compound: (2R)-1-(Octadecyloxy)-3-[(9Z)-tetradec-9-enoyloxy]propan-2-yl pentadecanoate
SMILES: O(CCCCCCCCCCCCCCCCCC)C[C@@H](OC(=O)CCCCCCCCCCCCCC)COC(=O)CCCCCCC/C=C\CCCC
Compound: PA(17:2(9Z,12Z)/0:0)
SMILES: P(OC[C@H](O)COC(=O)CCCCCCC/C=C\C/C=C\CCCC)(O)(O)=O
Compound: Methyl tiglate
SMILES: O(C(=O)\C(=C\C)\C)C
Compound: PI(O-20:0/17:2(9Z,12Z))
SMILES: P(OC1C(O)C(O)C(O)[C@@H](O)C1O)(OC[C@H](OC(=O)CCCCCCC/C=C\C/C=C\CCCC)COCCCCCCCCCCCCCCCCCCCC)(O)=O
Compound: (25R)-11alpha,20,26-trihydroxyecdysone
SMILES: [H][C@@]12C[C@@H](O)[C@@H](O)C[C@]1(C)[C@@]1([H])[C@H](O)C[C@]3(C)[C@]([H])(CC[C@@]3(O)C1=CC2=O)[C@@](C)(O)[C@H](O)CC[C@@](C)(O)CO
Compound: 5-[(6-{2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butoxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid
SMILES: O(CC(C(COC1OC(C(O)C(O)C1O)CO)CC2=CC(OC)=C(O)C=C2)CC3=CC(OC)=C(O)C=C3)C4OC(C(O)C(O)C4O)COC(=O)CC(O)(CC(O)=O)C
Compound: (3-{[9-(3,4-dimethyl-5-pentylfuran-2-yl)nonanoyl]oxy}-2-{[9-(3,4-dimethyl-5-propylfuran-2-yl)nonanoyl]oxy}propoxy)[2-(trimethylazaniumyl)ethoxy]phosphinic acid
SMILES: P(OCC[N+](C)(C)C)(OCC(OC(=O)CCCCCCCCC=1OC(=C(C1C)C)CCC)COC(=O)CCCCCCCCC=2OC(=C(C2C)C)CCCCC)(O)=O
Compound: Brosimacutin A
SMILES: O1C=2C(CC(O)C(O)(C)C)=C(O)C=CC2C(=O)C[C@H]1C3=CC=C(O)C=C3
Compound: PE(18:4(6Z,9Z,12Z,15Z)/0:0)
SMILES: P(OC[C@H](O)COC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC)(OCCN)(O)=O
Compound: Louisfieserone B
SMILES: O1[C@@]2([C@@]3(O)C(C([C@@](C2=O)(C=4O[C@H](CC(=O)C34)C5=CC=CC=C5)C)(C)C)C1)C
Compound: (3R,4S,5S,6R)-2-{[(4E)-2-amino-3-hydroxyoctadec-4-en-1-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES: O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)C1OCC(N)C(O)/C=C/CCCCCCCCCCCCC)CO
Compound: 9,12,15-Eicosatriynoic acid
SMILES: OC(=O)CCCCCCCC#CCC#CCC#CCCCC
Compound: N,N-Bis[4-(dimethylamino)butyl]heptanamide
SMILES: O=C(N(CCCCN(C)C)CCCCN(C)C)CCCCCC
Compound: Alpha-Trisaccharide
SMILES: O([C@@]([C@@H](O)[C@H](O)CO)(CO[C@@H]1O[C@H]([C@@H](O)[C@@H](O)[C@@H]1O)C)C)[C@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2NC(=O)C)CO
Compound: (2-Aminoethoxy)[(2R)-2-[(1Z)-octadec-1-en-1-yloxy]-3-(octadecanoyloxy)propoxy]phosphinic acid
SMILES: P(OC[C@H](O/C=C\CCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCC)(OCCN)(O)=O
Compound: 5alpha-campestan-3-one
SMILES: [H][C@@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)CC[C@@H](C)C(C)C)[C@@]1(C)CCC(=O)C2
Compound: 3-Glucogallic acid
SMILES: O1C(C(O)C(O)C(O)C1OC=2C(O)=C(O)C=C(C2)C(O)=O)CO
Compound: TG(15:0/16:1(9Z)/18:2(9Z,12Z))
SMILES: O(C(=O)CCCCCCCCCCCCCC)C[C@@H](OC(=O)CCCCCCC/C=C\CCCCCC)COC(=O)CCCCCCC/C=C\C/C=C\CCCCC
Compound: 9-undecynoic acid
SMILES: OC(=O)CCCCCCCC#CC
Compound: 5-[1-(Acetyloxy)-3-methoxy-3-oxopropyl]-2-[(furan-3-yl)({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})methyl]-6-(2-hydroxypropan-2-yl)-2,5,8a-trimethyl-8-oxo-octahydro-2H-spiro[naphthalene-1,2'-oxirane]-3'-carboxylic acid
SMILES: O1C2(C3(C(C(C(CC3=O)C(O)(C)C)(C(OC(=O)C)CC(OC)=O)C)CCC2(C(OC4OC(C(O)C(O)C4O)CO)C=5C=COC5)C)C)C1C(O)=O
Compound: Kaempferol 3-neohesperidoside
SMILES: O([C@@H]1[C@@H](O)[C@H](O)[C@H](O[C@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC=C(O)C=C4)CO)[C@@H]5O[C@H]([C@H](O)[C@@H](O)[C@H]5O)C
Compound: PGP(18:0/18:1(11Z))
SMILES: P(OC[C@H](OC(=O)CCCCCCCCC/C=C\CCCCCC)COC(=O)CCCCCCCCCCCCCCCCC)(OC[C@@H](O)COP(O)(O)=O)(O)=O
Compound: (9R,12R,15S)-d10-13-PhytoF[13R,16S]
SMILES: O1[C@](C[C@H](O)[C@@H]1CC)([C@H](O)/C=C/[C@H](O)CCCCCCCC(O)=O)[H]
Compound: N-[(10Z)-7-Benzyl-5,8-dihydroxy-3-phenyl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),5,8,10,12,15-hexaen-4-yl]-1-[2-(dimethylamino)-3-methylpentanoyl]pyrrolidine-2-carboximidic acid
SMILES: O=C(N1C(CCC1)C(=O)NC2C(OC3=CC=C(C=C3)C=CNC(=O)C(NC2=O)CC4=CC=CC=C4)C5=CC=CC=C5)C(N(C)C)C(CC)C
Compound: 4,2'-Dihydroxy-4',6'-dimethoxychalcone 4-glucoside
SMILES: O1C(C(O)C(O)C(O)C1OC2=CC=C(C=C2)/C=C/C(=O)C=3C(OC)=CC(OC)=CC3O)CO
Compound: 2-[4-Hydroxy-3-(octadecanoyloxy)oxolan-2-yl]-2-(octadecanoyloxy)ethyl octadecanoate
SMILES: O1C(C(OC(=O)CCCCCCCCCCCCCCCCC)C(O)C1)C(OC(=O)CCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCC
Compound: campest-4-en-3-one
SMILES: [H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC[C@@H](C)C(C)C
Compound: Convallagenin  B
SMILES: O1[C@@]2([C@@]([C@@]3([C@]([C@]4([C@@]([C@@]5([C@](O)(CC4)[C@@H](O)[C@@H](O)C[C@H]5O)C)(CC3)[H])[H])(C2)[H])C)([C@@H]([C@]16OC[C@H](CC6)C)C)[H])[H]
Compound: Pentacosane-6,8-dione
SMILES: O=C(CCCCCCCCCCCCCCCCC)CC(=O)CCCCC
Compound: (1R,2R)-3-oxo-2-pentyl-cyclopentanebutanoic acid
SMILES: O=C1[C@@H]([C@@H](CC1)CCCC(O)=O)CCCCC
Compound: (2R)-2-{[(2S)-2-{[(2R)-2-amino-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino}-1-hydroxy-3-methylpentylidene]amino}-4-methylpentanoic acid
SMILES: O=C(N[C@H](CC(C)C)C(O)=O)[C@@H](NC(=O)[C@H](N)CC1=CC=C(O)C=C1)C(CC)C
Compound: 2-[5-(2,4-dihydroxyphenyl)-6-(5-hydroxy-2,2-dimethyl-2H-chromene-6-carbonyl)-3-methylcyclohex-2-en-1-yl]benzene-1,3-diol
SMILES: O=C(C1C(CC(=CC1C2=C(O)C=CC=C2O)C)C3=C(O)C=C(O)C=C3)C4=C(O)C5=C(OC(C=C5)(C)C)C=C4
Compound: (2-Aminoethoxy)[(2R)-2-[(1Z,11Z)-octadeca-1,11-dien-1-yloxy]-3-[(9Z)-tetradec-9-enoyloxy]propoxy]phosphinic acid
SMILES: P(OC[C@H](O/C=C\CCCCCCCC/C=C\CCCCCC)COC(=O)CCCCCCC/C=C\CCCC)(OCCN)(O)=O
Compound: Zileuton O-glucuronide
SMILES: S1C(C(N(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)C(=O)N)C)=CC=3C1=CC=CC3
Compound: Tricin 7-rutinoside-4'-glucoside
SMILES: O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC=2C=C3OC(C4=CC(OC)=C(O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)CO)C(OC)=C4)=CC(=O)C3=C(O)C2)CO[C@@H]6O[C@H]([C@H](O)[C@@H](O)[C@H]6O)C
Compound: 3,4,5-trihydroxy-6-{4-[(1E)-3-oxo-3-{4,5,6-trihydroxy-3-[hydroxy(3,4,5-trihydroxyoxan-2-yl)methyl]-2-oxo-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohex-3-en-1-yl}prop-1-en-1-yl]phenoxy}oxane-2-carboxylic acid
SMILES: O1C(C2(O)C(O)C(C(=O)C(=C2O)C(O)C3OCC(O)C(O)C3O)C(=O)/C=C/C4=CC=C(OC5OC(C(O)C(O)C5O)C(O)=O)C=C4)C(O)C(O)C(O)C1CO
Compound: Sanggenol L
SMILES: O1C(CCC=C(C)C)(C=CC=2C=3OC(CC(=O)C3C(O)=CC12)C4=C(O)C=C(O)C=C4)C
Compound: campest-4-en-3beta-ol
SMILES: [H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4=C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC[C@@H](C)C(C)C
Compound: (22Z)-Hentriacont-22-ene-2,4-dione
SMILES: O=C(CCCCCCCCCCCCCCCCC/C=C\CCCCCCCC)CC(=O)C
Compound: (2R)-1-[(11Z,14Z)-Icosa-11,14-dienoyloxy]-3-(octadecyloxy)propan-2-yl (11Z,14Z)-icosa-11,14-dienoate
SMILES: O(CCCCCCCCCCCCCCCCCC)C[C@@H](OC(=O)CCCCCCCCC/C=C\C/C=C\CCCCC)COC(=O)CCCCCCCCC/C=C\C/C=C\CCCCC
Compound: OKOOA-PA
SMILES: P(OC[C@H](OC(=O)CCCC(=O)/C=C/C=O)COC(=O)CCCCCCC/C=C\CCCCCCCC)(O)(O)=O
Compound: 7Z-punaglandin 4
SMILES: ClC1=C[C@@](O)(/C(=C/[C@H](OC(=O)C)[C@@H](OC(=O)C)CCCC(OC)=O)/C1=O)C/C=C\CCCCC
Compound: 2,3,4-Trimethyltriacontane
SMILES: C(C(C(C)C)C)(CCCCCCCCCCCCCCCCCCCCCCCCCC)C
Compound: PS(20:5(5Z,8Z,11Z,14Z,17Z)/22:5(4Z,7Z,10Z,13Z,16Z))
SMILES: P(OC[C@H](OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC)COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)(OC[C@H](N)C(O)=O)(O)=O
Compound: PA(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/17:1(9Z))
SMILES: P(OC[C@H](OC(=O)CCCCCCC/C=C\CCCCCCC)COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)(O)(O)=O
Compound: (2-Aminoethoxy)[(2R)-2-[(9Z)-hexadec-9-enoyloxy]-3-[(1Z,9Z)-octadeca-1,9-dien-1-yloxy]propoxy]phosphinic acid
SMILES: P(OC[C@H](OC(=O)CCCCCCC/C=C\CCCCCC)CO/C=C\CCCCCC/C=C\CCCCCCCC)(OCCN)(O)=O
Compound: 3Alpha,7Alpha,12Alpha-trihydroxy-27-nor-5Beta-cholestan-24-one
SMILES: O[C@@H]1[C@]2([C@]([C@]3([C@@]([C@@]4([C@](C[C@H]3O)(C[C@H](O)CC4)[H])C)(C1)[H])[H])(CC[C@@]2([C@@H](CCC(=O)CC)C)[H])[H])C
Compound: Pe-nme2(15:0/22:0)
SMILES: P(OCC(OC(=O)CCCCCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCC)(OCCN(C)C)(O)=O
Compound: 3Z,5E-tridecadienoic acid
SMILES: OC(=O)C/C=C\C=C\CCCCCCC
Compound: TG(14:0/14:1(9Z)/20:1(11Z))
SMILES: O(C(=O)CCCCCCCCCCCCC)C[C@@H](OC(=O)CCCCCCC/C=C\CCCC)COC(=O)CCCCCCCCC/C=C\CCCCCCCC
Compound: PI(18:4(6Z,9Z,12Z,15Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))
SMILES: P(OC1C(O)C(O)C(O)[C@@H](O)C1O)(OC[C@H](OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)COC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC)(O)=O
Compound: 4-[(1E,3E,5E,7E,9E,11E)-15-Hydroxy-3,7,12-trimethylpentadeca-1,3,5,7,9,11-hexaen-1-yl]-3,5,5-trimethylcyclohex-3-en-1-ol
SMILES: OC1CC(C(=C(C1)C)/C=C/C(/C)=C/C=C/C(=C/C=C/C=C(/CCCO)\C)/C)(C)C
Compound: (10S,13R,16R)-d14-9-PhytoF[9S,12S]
SMILES: O1[C@H]([C@@H](O)C[C@]1([C@H](O)/C=C/[C@H](O)CC)[H])CCCCCCCC(O)=O
Compound: Bartericin C
SMILES: O1C(C(O)(C)C)CC=2C1=CC(O)=C(C2)C(=O)\C=C\C3=CC=4CCC(OC4C=C3)(C)C
Compound: TG(18:1(9Z)/20:5(5Z,8Z,11Z,14Z,17Z)/18:4(6Z,9Z,12Z,15Z))
SMILES: O(C(=O)CCCCCCC/C=C\CCCCCCCC)C[C@H](OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)COC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC
Compound: Neoglabrescin A
SMILES: O1[C@@]23C([C@]4(O)[C@@]([C@@]1([C@@](OC(=O)C)([C@H]2OC(=O)C)C)[H])(CC(=O)C[C@H]4C)[H])C=C([C@@H]3OC(=O)C)C
Compound: PS(20:3(8Z,11Z,14Z)/20:5(5Z,8Z,11Z,14Z,17Z))
SMILES: P(OC[C@H](OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)COC(=O)CCCCCC/C=C\C/C=C\C/C=C\CCCCC)(OC[C@H](N)C(O)=O)(O)=O
Compound: PI(15:1(9Z)/19:0)
SMILES: P(OC1C(O)C(O)C(O)[C@@H](O)C1O)(OC[C@H](OC(=O)CCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCC/C=C\CCCCC)(O)=O
Compound: 3-Hydroxy-1-(8-hydroxy-6-methoxy-3-methyl-1-oxo-3,4-dihydro-1H-2-benzopyran-7-yl)-3-methylbutan-2-yl acetate
SMILES: O(C(C(O)(C)C)CC=1C(O)=C2C(CC(OC2=O)C)=CC1OC)C(=O)C
Compound: TG(22:4(7Z,10Z,13Z,16Z)/18:3(6Z,9Z,12Z)/22:5(7Z,10Z,13Z,16Z,19Z))
SMILES: O([C@@H](COC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)COC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)C(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC
Compound: Kaempferol 3-rhamnosyl-(1->4)-xyloside
SMILES: O([C@H]1C(O)C(O)[C@@H](OC1)OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC=C(O)C=C4)[C@@H]5OC([C@H](O)C(O)[C@@H]5O)C
Compound: 2-amino-4-{[2-({4-[3-(carboxymethyl)-4,6-dihydroxy-2-methoxyphenyl]-3-hydroxy-2-methylbutan-2-yl}sulfanyl)-1-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl]-C-hydroxycarbonimidoyl}butanoic acid
SMILES: S(C(C(O)CC1=C(OC)C(=C(O)C=C1O)CC(O)=O)(C)C)CC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O
Compound: 3,4,5-trihydroxy-6-(4-hydroxy-3-methoxybenzoyloxy)oxane-2-carboxylic acid
SMILES: O1C(C(O)C(O)C(O)C1OC(=O)C2=CC(OC)=C(O)C=C2)C(O)=O
Compound: Cannflavin A
SMILES: O1C2=C(C(O)=C(C\C=C(\CCC=C(C)C)/C)C(O)=C2)C(=O)C=C1C3=CC(OC)=C(O)C=C3
Compound: PGP(I-14:0/a-13:0)
SMILES: P(OC[C@H](OC(=O)CCCCCCCCC(CC)C)COC(=O)CCCCCCCCCCC(C)C)(OC[C@@H](O)COP(O)(O)=O)(O)=O
Compound: N-[(2S,3R,4E)-1-{[(2R,3R,4R,5S,6R)-5-{[(2S,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-hydroxyoctadec-4-en-2-yl]dodecanimidic acid
SMILES: O1[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@@H]2CO)OC[C@H](NC(=O)CCCCCCCCCCC)[C@H](O)/C=C/CCCCCCCCCCCCC)[C@H](O)[C@@H](O)[C@@H](O[C@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)CO)[C@H]1CO
Compound: OKODiA-PC
SMILES: P(OCC[N+](C)(C)C)(OC[C@H](OC(=O)CCCC(=O)/C=C/C(O)=O)COC(=O)CCCCCCC/C=C\CCCCCCCC)([O-])=O
Compound: Petunidin 3-(6''-malonylglucoside)
SMILES: O1C([C@@H](O)C(O)C(O)[C@@H]1OC=2C(=[O+]C=3C(C2)=C(O)C=C(O)C3)C=4C=C(OC)C(O)=C(O)C4)COC(=O)CC(O)=O
Compound: Pe-nme(22:1(13Z)/24:1(15Z))
SMILES: P(OCC(OC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCCCCCC/C=C\CCCCCCCC)(OCCNC)(O)=O
Compound: Pe-nme2(22:2(13Z,16Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))
SMILES: P(OCC(OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)COC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC)(OCCN(C)C)(O)=O
Compound: Pedunculatic acid
SMILES: O1[C@]23[C@]1(CC(O)C(=O)[C@@]2([C@@]4([C@@](CC3)([C@@](CCC4)(C)C(O)=O)[H])C)[H])C(C)C
Compound: DG(22:4(7Z,10Z,13Z,16Z)/24:0/0:0)
SMILES: O(C(=O)CCCCCCCCCCCCCCCCCCCCCCC)[C@H](COC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)CO
Compound: N-cis-Feruloyltyramine
SMILES: O(C=1C=C(/C=C\C(=O)NCCC2=CC=C(O)C=C2)C=CC1O)C
Compound: PA(15:0/22:2(13Z,16Z))
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC)COC(=O)CCCCCCCCCCCCCC)(O)(O)=O
Compound: TG(16:1(9Z)/15:0/18:4(6Z,9Z,12Z,15Z))
SMILES: O(C(=O)CCCCCCCCCCCCCC)[C@@H](COC(=O)CCCCCCC/C=C\CCCCCC)COC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC
Compound: 8-p-Coumaroyl-3,4-dihydro-5,7-dihydroxy-4-phenylcoumarin
SMILES: O1C2=C(C(CC1=O)C3=CC=CC=C3)C(O)=CC(O)=C2C(=O)/C=C/C4=CC=C(O)C=C4
Compound: {2-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-[3,5,7-trihydroxy-2-(3-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-8-yl]-3,4-dihydro-2H-1-benzopyran-8-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl}oxidanesulfonic acid
SMILES: S(OC1C(OC(C(O)C1O)CO)C=2C=3OC(C(O)C(C3C(O)=CC2O)C=4C=5OC(C(O)CC5C(O)=CC4O)C6=CC(O)=CC=C6)C7=CC(O)=C(O)C=C7)(O)(=O)=O
Compound: 8-undecynoic acid
SMILES: OC(=O)CCCCCCC#CCC
Compound: PA(22:5(4Z,7Z,10Z,13Z,16Z)/22:1(13Z))
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCC/C=C\CCCCCCCC)COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC)(O)(O)=O
Compound: 11-cys-12-nitro-octadecenoic acid
SMILES: S(C(C([N+]([O-])=O)CCCCCC)/C=C/CCCCCCCC(O)=O)C[C@H](N)C(O)=O
Compound: Pa(15:0/22:6(4z,7z,10z,13z,16z,19z))
SMILES: P(OC[C@H](OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)COC(=O)CCCCCCCCCCCCCC)(O)(O)=O