mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>O=C(N[C@@H](C)C([O-])=O)CCCCCCC/C=C\CCCCCCCC</smiles> is an N-acyl-L-alpha-amino acid anion that is the conjugate base of N-oleoyl-L-alanine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as N-(fatty acyl)-L-alaninate(1-) . It is also related to or classified as N-(fatty acyl)-L-alpha-amino acid anion . It is also related to or classified as N-acyl-L-alpha-amino acid anion .
The molecule <smiles>[O-]C(CCCCCCC/C=C\CCCCCCC(C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COC(C)=O)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(C)=O)O)O)O)=O</smiles> is also published in: https://doi.org/10.1007/BF02898308, Asmer, et al. (1988) Microbial production, structure elucidation, and bioconversion of sophorose lipids. JAOCS, 65: 1460-1466. It is also related to or classified as sophorolipid.
The molecule <smiles>[C@@]12([C@@]([C@@](CC1)(/C(=C\CC=C(C)C)/C)[H])(CCC(=CC2)C)[H])C</smiles> is A bicyclic diterpene that is 1,2,3,3a,4,5,8,8a-octahydroazulene carrying two methyl substituents at positions 6 and 8a as well as a 6-methylhepta-2,5-dien-2-yl at position 3. The relative stereochemistry has been assigned tentatively. It has the role of plant metabolite. It is also related to or classified as diterpene . It is also related to or classified as polycyclic olefin, carbobicyclic compound.
The molecule <smiles>[H][C@@]12[C@H](CCN1CC=C2COC(=O)[C@](O)([C@H](C)O)C(C)(C)O)OC(=O)C(\C)=C/C</smiles> is an azabicycloalkane compound having angelyloxy and echimidinyloxymethyl substituents attached to the ring system. Its functional parent is isocrotonic acid. Its functional parent is angelic acid. It is also related to or classified as 2-methylbut-2-enoic acid .  It is also related to or classified as diester . It is also related to or classified as azabicycloalkane.
The molecule <smiles>[H][C@@]12C[C@]3(C[C@@H](CN3[C@@H](CC3=CC=C(OC)C=C3)[C@H]1O)NC)CC[C@@H]2OP(O)(O)=O</smiles> is an organic heterotricyclic compound that is 2-(methylamino)octahydro-1H-7,10a-methanopyrrolo[1,2-a]azocin-6-ol substituted by 4-methoxybenzyl and phosphonooxy groups at positions 5 and 8, respectively (the 2S,5S,6S,7R,8S,10aS-stereoisomer). It is an immunosuppressant isolated from the fermentation broth of Cladobotryum sp. 11231. It has the role of immunosuppressive agent. It has the role of fungal metabolite. It is a conjugate acid of (-)-FR901483(2-).    It is also related to or classified as secondary alcohol . It is also related to or classified as monomethoxybenzene, organic phosphate, organic heterotricyclic compound, secondary amino compound.
The molecule <smiles>C[C@@H]1O[C@@H](OCCCCCCCCCCCC(O)=O)[C@H](O)C[C@H]1O</smiles> is an omega-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of 12-hydroxydodecanoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has the role of Caenorhabditis elegans metabolite. Its functional parent is 12-hydroxylauric acid. It is a conjugate acid of oscr#20(1-). It is also related to or classified as monocarboxylic acid, omega-hydroxy fatty acid ascaroside.
The molecule <smiles>C1=2C(=CC(C(C1=O)(OC(C(CC(CC)C)C)=O)C)=O)C=C(OC2)C(C(O)C)O</smiles> is an azaphilone that is the ester obtained by formal condensation of the carboxy group of 2,4-dimethylhexanoic acid with the tertiary hydroxy group of 7-hydroxy-3-(1,2-dihydroxypropyl)-7-methyl-6H-2-benzopyran-6,8(7H)-dione. It has the role of Aspergillus metabolite. It is also related to or classified as glycol . It is also related to or classified as polyketide . It is also related to or classified as carboxylic ester . It is also related to or classified as secondary alcohol . It is also related to or classified as 2-benzopyran, cyclic ketone, azaphilone, beta-diketone.
The molecule <smiles>C(CCl)(=O)[C@]12[C@@]3([C@@](C[C@]1(OC(O2)(C)C)[H])([C@]4([C@@]([C@H](C3)O)(F)[C@]5(C)C(CC4)=CC(CC5)=O)[H])[H])C</smiles> is Halcinonide. It has the role of SMO receptor agonist. It is also related to or classified as organic molecular entity.
The molecule <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</smiles> is {[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. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>OCC(CO)(CO)NCC(O)=O</smiles> is A Good's buffer substance, pKa = 8.15 at 20 degreeC. Its functional parent is glycine. Its functional parent is tris. It is also related to or classified as tricine.
The molecule <smiles>CC(\C=C\[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C)=C\C=O</smiles> is 2-cis,4-trans-xanthoxin. It has the role of plant growth retardant. It has the role of plant metabolite.  It is also related to or classified as enal . It is also related to or classified as apo carotenoid sesquiterpenoid.
The molecule <smiles>C[N+](=C(N)N)CCC[C@@H](C(=O)[O-])[NH3+]</smiles> is an L-arginine derivative in which the delta-nitrogen atom carries a methyl group; major species at pH 7.3. It is an organic molecular entity and a L-arginine derivative. It derives from a L-argininium(1+).
The molecule <smiles>OC(CCCCCCC/C=C\CCCCCCC(C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)=O</smiles> is A sophoroside resulting from the formal condensation of the alcoholic hydroxy group of 17-hydroxyoleic acid with beta-sophorose. Its functional parent is (9Z)-17-hydroxyoctadec-9-enoic acid. It is a conjugate acid of (9Z)-17-hydroxyoctadec-9-enoate 17-O-sophoroside. It is also related to or classified as sophoroside . It is also related to or classified as sophorolipid.
The molecule <smiles>C=12C(CCC1C)C(CCC(=C2)C(C)C)C</smiles> is A bicyclic sesquiterpene that is 1,2,6,7,8,8a-hexahydroazulene carrying an isopropyl substituent at position 5 as well as two methyl substituents at positions 5 and 8. It has the role of plant metabolite. It is also related to or classified as sesquiterpene . It is also related to or classified as polycyclic olefin, carbobicyclic compound.
The molecule <smiles>O(C(=O)C\C=C\CCCC)C</smiles> is Methyl 3-Octenoate. It is also related to or classified as fatty acid methyl ester .
The molecule <smiles>OC(=O)CCCC[C@H](S)CCS</smiles> is the (S)-enantiomer of dihydrolipoic acid. It is also related to or classified as dihydrolipoic acid .
The molecule <smiles>C[C@H](C[NH3+])C([O-])=O</smiles> is zwitterionic form of (R)-3-aminoisobutyric acid having an anionic carboxy group and a protonated amino group; major species at pH 7.3. It is also related to or classified as 3-aminoisobutanoic acid zwitterion . It is also related to or classified as amino-acid zwitterion.
The molecule <smiles>O=C1O[C@]2(C(=C)[C@@]34[C@]1(O[C@@]5(C(=C)[C@@]6(C(OC(=O)CC6)(C)C)C[C@H]([C@]35C)OC(=O)C)[C@@H]2OC(=O)C)[C@H](OC4=O)C)C</smiles> is 1,2-Dihydro-acetoxydehydroaustin B. Its functional parent is hexacarboxylic acid. It is also related to or classified as organooxygen compound.
The molecule <smiles>C[C@@H]1O[C@@H](OCCCCCCCCC\C=C\C(O)=O)[C@H](O)C[C@H]1O</smiles> is an omega-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (2E)-12-hydroxydodec-2-enoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has the role of Caenorhabditis elegans metabolite. Its functional parent is (2E)-12-hydroxydodec-2-enoic acid. It is a conjugate acid of oscr#19(1-). It is also related to or classified as alpha,beta-unsaturated monocarboxylic acid, omega-hydroxy fatty acid ascaroside.
The molecule <smiles>C1=2C(=CC(C(C1=O)(OC(C(CC(CC)C)C)=O)C)=O)C=C(OC2)CC(O)C</smiles> is an azaphilone that is the ester obtained by formal condensation of the carboxy group of 2,4-dimethylhexanoic acid with the tertiary hydroxy group of 7-hydroxy-3-(2-hydroxypropyl)-7-methyl-6H-2-benzopyran-6,8(7H)-dione. It has the role of Aspergillus metabolite. It is also related to or classified as polyketide . It is also related to or classified as carboxylic ester . It is also related to or classified as secondary alcohol . It is also related to or classified as 2-benzopyran, cyclic ketone, azaphilone, beta-diketone.
The molecule <smiles>OCCOC(=O)c1ccccc1O</smiles> is A benzoate ester obtained by the formal condensation of carboxy group of  salicylic acid with one of the hydroxy groups of ethylene glycol. Its functional parent is salicylic acid. Its functional parent is ethylene glycol. It is also related to or classified as primary alcohol .  It is also related to or classified as phenols . It is also related to or classified as salicylates.
The molecule <smiles>COc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCCCCN</smiles> is an analogue of vandetanib where the N-methylpiperidin-4-yl group is replaced by 4-aminomethyl. Its functional parent is vandetanib.  It is also related to or classified as organobromine compound . It is also related to or classified as organofluorine compound . It is also related to or classified as aromatic ether, quinazolines.
The molecule <smiles>NC1=CC=CC=C1C1=CC=CC=C1</smiles> is A member of the class of biphenyls that is 1,1'-biphenyl substituted by an amino group at position 2. It has the role of apoptosis inducer. It is also related to or classified as biphenyls, substituted aniline, primary amino compound, benzenes.
The molecule <smiles>CN1CCN(Cc2ccc(cc2)C(=O)Nc2ccc(C)c(Nc3nccc(n3)-c3cccnc3)c2)CC1</smiles> is A benzamide obtained by formal condensation of the carboxy group of 4-[(4-methylpiperazin-1-yl)methyl]benzoic acid with the primary aromatic amino group of 4-methyl-N(3)-[4-(pyridin-3-yl)pyrimidin-2-yl]benzene-1,3-diamine. Used (as its mesylate salt) for treatment of chronic myelogenous leukemia and gastrointestinal stromal tumours. It has the role of antineoplastic agent. It has the role of tyrosine kinase inhibitor. It has the role of apoptosis inducer. Its functional parent is benzamide. It is also related to or classified as benzamides, pyridines, aromatic amine, pyrimidines, N-methylpiperazine.
The molecule <smiles>C(C(O)P(=O)(O)O)N</smiles> is a phosphonic acid having a 1-hydroxy-2-aminoethyl group attached to the phosphorus. It derives from a phosphonic acid. It is a tautomer of a (2-amino-1-hydroxyethyl)phosphonate zwitterion.
The molecule <smiles>C=12C(=C(C=C(C1C(C=C(O2)C3=CC=C(C(=C3)O)O)=O)O)[O-])[C@H]4[C@@H](C([C@@H]([C@H](O4)CO)O)=O)O</smiles> is major microspecies at pH 7.3. Its functional parent is orientin.  It is also related to or classified as tetrahydroxyflavone . It is also related to or classified as C-glycosyl compound.
The molecule <smiles>CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)c1c[nH]c2ccccc12</smiles> is an indolyl carboxylate ester obtained by formal condensation of the carboxy group of indole-3-carboxylic acid with the hydroxy group of tropine. It has the role of trypanocidal drug. It has the role of nicotinic acetylcholine receptor agonist. It has the role of serotonergic antagonist. It has the role of immunomodulator. It has the role of antiemetic. It has the role of neuroprotective agent. It has the role of anti-inflammatory agent. It has the role of apoptosis inhibitor. Its functional parent is tropine. Its functional parent is indole-3-carboxylic acid. It is also related to or classified as azabicycloalkane, indolyl carboxylate ester, tertiary amino compound.
The molecule <smiles>[O-]C(CCCCCCC/C=C\CCCCCCC(C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)=O</smiles> is A monounsaturated fatty acid anion resulting from the deprotonation of the carboxy group of (9Z)-17-hydroxyoctadec-9-enoic acid 17-O-sophoroside. The major species at pH 7.3. It is also related to or classified as monounsaturated fatty acid anion .
The molecule <smiles>[H][C@]12CC[C@]3(C)C\C=C(C)\CC\C=C(C)\CC[C@@]3([H])[C@]1(C)CC[C@@H]2C(C)=C</smiles> is A tricyclic sesterterpene with formula C25H40 that is obtained from Aspergillus stellatus. It has the role of fungal metabolite. It is also related to or classified as sesterterpene . It is also related to or classified as polycyclic olefin, carbotricyclic compound.
The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=C(O)C(O)=C(C=C2)C(=O)/C=C/C3=CC(O)=C(O)C=C3)CO</smiles> is Marein. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>C[C@@H]1O[C@@H](OCCCCCCCCCCC(O)=O)[C@H](O)C[C@H]1O</smiles> is an omega-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of 11-hydroxyundecanoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has the role of Caenorhabditis elegans metabolite. Its functional parent is 11-hydroxyundecanoic acid. It is a conjugate acid of oscr#18(1-). It is also related to or classified as monocarboxylic acid, omega-hydroxy fatty acid ascaroside.
The molecule <smiles>O=C1N[C@](O)(C(=O)N[C@@]1(OC)CC2=CC=CC=C2)CC3=CC=CC=C3</smiles> is Eutypellazine M. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C1=2C(=CC(C(C1=O)(OC(C(CC(CC)C)C)=O)C)=O)C=C(OC2)C(O)=O</smiles> is an azaphilone that is the ester obtained by formal condensation of the carboxy group of 2,4-dimethylhexanoic acid with the tertiary hydroxy group of 7-hydroxy-7-methyl-6,8-dioxo-7,8-dihydro-6H-2-benzopyran-3-carboxylic acid. It has the role of Aspergillus metabolite. It is also related to or classified as polyketide . It is also related to or classified as carboxylic ester . It is also related to or classified as dioxo monocarboxylic acid, 2-benzopyran, cyclic ketone, azaphilone, beta-diketone.
The molecule <smiles>CC(C)(C(=O)O)OC1=CC=C(C=C1)C2CCCC3=CC=CC=C23</smiles> is a monocarboxylic acid that is 2-hydroxy-2-methylpropanoic acid in which ther tertiary hydroxy group has been converted into the corresponding p-(1,2,3,4-tetrahydronaphthalen-1-yl)phenyl ether. It is an aromatic ether and a monocarboxylic acid.
The molecule <smiles>CO[C@H]1C[C@H](O[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3OC(C)=O)N(C)C)[C@@H](C)C[C@@]3(CO3)C(=O)[C@H](C)[C@@H](OC(C)=O)[C@@H](C)[C@@H](C)OC(=O)[C@@H]2C)O[C@@H](C)[C@@H]1OC(C)=O</smiles> is A semi-synthetic macrolide antibiotic obtained by acetylation of the three free hydroxy groups of oleandomycin. Troleandomycin is only found in individuals that have taken the drug. It has the role of xenobiotic. It has the role of EC 1.14.13.97 (taurochenodeoxycholate 6alpha-hydroxylase) inhibitor. Its functional parent is oleandomycin.  It is also related to or classified as epoxide . It is also related to or classified as acetate ester .   It is also related to or classified as polyketide . It is also related to or classified as macrolide antibiotic, monosaccharide derivative, semisynthetic derivative.
The molecule <smiles>O1C([C@H](O)C(O)C(O)[C@H]1OC2=CC=C(C=C2)C=3C(=O)C=4C(OC3)=CC(O)=CC4O)CO</smiles> is Genistein 4'-O-glucoside. It is also related to or classified as acrovestone . It is also related to or classified as isoflavonoid.
The molecule <smiles>CC(C)COCC(CN(Cc1ccccc1)c1ccccc1)N1CCCC1</smiles> is A tertiary amine in which the substituents on nitrogen are benzyl, phenyl and 3-(2-methylpropoxy)-2-(pyrrolidin-1-yl)propyl. It has the role of vasodilator agent. It has the role of antihypertensive agent. It has the role of anti-arrhythmia drug. It has the role of calcium channel blocker. It is also related to or classified as tertiary amine . It is also related to or classified as pyrrolidines.
The molecule <smiles>OP(=O)([O-])OP(=O)(O)[O-]</smiles> is a divalent inorganic anion obtained by removal of both protons from diphosphoric acid. It is a divalent inorganic anion and a diphosphate ion. It is a conjugate base of a diphosphate(1-). It is a conjugate acid of a diphosphate(3-).
The molecule <smiles>[H][C@@]12C[C@H]3OC4N(CCO)C[C@]1(C)CCC[C@@]24[C@]1([H])C[C@@H]2CC[C@]31[C@H](O)C2=C</smiles> is ajaconine. It has the role of plant metabolite. It is also related to or classified as primary alcohol . It is also related to or classified as diterpenoid . It is also related to or classified as secondary alcohol . It is also related to or classified as cyclic ether, tertiary amino compound, organic heterohexacyclic compound, olefinic compound.
The molecule <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</smiles> is 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. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>OC(CCCCCCC/C=C\CCCCCCC(C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)=O</smiles> is A long-chain fatty acid that is the 17-O-beta-D-glucoside of (9Z)-17-hydroxyoctadec-9-enoic acid. Its functional parent is (9Z)-17-hydroxyoctadec-9-enoic acid. It is a conjugate acid of (9Z)-17-hydroxyoctadec-9-enoate 17-O-beta-D-glucoside. It is also related to or classified as long-chain fatty acid . It is also related to or classified as beta-D-glucoside . It is also related to or classified as monounsaturated fatty acid.
The molecule <smiles>C=1C2(CC2C(C1)C)C(C)C</smiles> is A thujene that has a bicyclo[3.1.0]hex-2-ene skeleton which is substituted at positions 1 and 4 by isopropyl and methyl groups, respectively. It has the role of plant metabolite. It is also related to or classified as polycyclic olefin, thujene.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCCC</smiles> is A straight-chain alkane with 27 carbon atoms. It has the role of volatile oil component. It has the role of plant metabolite. It is also related to or classified as long-chain alkane .
The molecule <smiles>[H][C@@]12C[C@H](O)\C(C)=C\[C@@]3([H])OC(=O)C(=C)[C@]3([H])[C@@H](C[C@@]1(C)O2)OC(=O)C(\C)=C\C</smiles> is A sesquiterpene lactone of the heliangolide group isolated from Eupatorium kiirunense and Calea rotundifolia and exhibits cytotoxicity against human oral epidermoid (KB), cervical epitheloid (Hela) and liver (hepa59T/VGH) carcinoma cells. It has the role of metabolite. It has the role of antineoplastic agent. Its functional parent is tiglic acid. It is also related to or classified as epoxide .  It is also related to or classified as enoate ester . It is also related to or classified as sesquiterpene lactone.
The molecule <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC=2C=C3OC(O)(C(=O)C3=C(O)C2)CC4=CC=C(O)C=C4)CO</smiles> is Maesopsin 6-beta-D-glucopyranoside. It is also related to or classified as glycoside . It is also related to or classified as aurones .
The molecule <smiles>S([C@]1(NC(=O)[C@@](O)(CC2=CC=CC=C2)NC1=O)CC3=CC=CC=C3)C</smiles> is Eutypellazine L. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C(CCC\C=C/C=C/C(C/C=C\C/C=C\CCCCC)=O)(=O)O</smiles> is an oxoicosatetraenoic acid that consists of (5Z,7E,11Z,14Z)-icosatetraenoic acid with the oxo substituent located at position 9. Its functional parent is arachidonic acid. It is a conjugate acid of 9-oxo-ETE(1-). It is also related to or classified as enone . It is also related to or classified as oxoicosatetraenoic acid.
The molecule <smiles>CCCCCCCCCCCCCCCCCCC(C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O)O</smiles> is a hydroxy fatty-acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-hydroxyicosanoic acid It is a hydroxy fatty acyl-CoA and a long-chain fatty acyl-CoA. It derives from a 2-hydroxyarachidic acid. It is a conjugate acid of a 2-hydroxyicosanoyl-CoA(4-).
The molecule <smiles>C[C@@H]1O[C@@H](OCCCCCCCC\C=C\C(O)=O)[C@H](O)C[C@H]1O</smiles> is an omega-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (2E)-11-hydroxyundec-2-enoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has the role of Caenorhabditis elegans metabolite. Its functional parent is (2E)-11-hydroxyundec-2-enoic acid. It is a conjugate acid of oscr#17(1-). It is also related to or classified as alpha,beta-unsaturated monocarboxylic acid, omega-hydroxy fatty acid ascaroside.
The molecule <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC2=C(O)C=C(C(O)=C2)C(=O)/C=C/C3=CC(O)=C(O)C=C3)CO</smiles> is Stillopsin. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>[K-]</smiles> is kalide. It is also related to or classified as monoatomic monoanion . It is also related to or classified as elemental potassium.
The molecule <smiles>O(C(=O)CC(CC=O)/C(=C\C)/C=O)CCC1=CC=C(O)C=C1</smiles> is p-HPEA-EDA. It is also related to or classified as alcohol . It is also related to or classified as phenols .
The molecule <smiles>CC1=C(/C(=C/C2=C(C(=C(N2)C(=O)C3=C(C(=C(N3)/C=C\\4/C(=C(C(=O)N4)C)C=C)C)C=C)C)CCC(=O)O)/NC1=O)CCC(=O)O</smiles> is a biladiene that is the 5-oxo derivative of delta-bilirubin (more correctly known as 10-oxo-delta-bilirubin; see comment). It is a member of biladienes and a dicarboxylic acid. It is a conjugate acid of a 5-oxo-delta-bilirubin(2-).
The molecule <smiles>O(C(=O)CC\C=C\CCC)C</smiles> is Methyl 4Z-octenoate. It is also related to or classified as fatty acid methyl ester .
The molecule <smiles>[O-]C(CCCCCCC/C=C\CCCCCCC(C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)=O</smiles> is A long-chain fatty acid anion resulting from the deprotonation of the carboxy group of (9Z)-17-hydroxyoctadec-9-enoic acid  17-O-beta-D-glucoside. Its functional parent is (9Z)-17-hydroxyoctadec-9-enoate. It is also related to or classified as long-chain fatty acid anion . It is also related to or classified as monounsaturated fatty acid anion .
The molecule <smiles>[H][C@@]12CC[C@H](C)[C@@]3([H])C[C@@]4(C)CC[C@H](C(C)C)[C@]4([H])C[C@]3(O)\C(C)=C1\CC[C@H]2C</smiles> is A tetracyclic sesterterpenoid obtained by by expressing a small gene cluster consisting of a terpene synthase (Nf SS) and a cytochrome P450 monooxygenase (Nf P450). It is also related to or classified as tertiary allylic alcohol . It is also related to or classified as sesterterpenoid, carbopolycyclic compound.
The molecule <smiles>C1=C(C=C2C=CC(OC2=C1)=O)C</smiles> is A member of the class of coumarins that is coumarin in which the hydrogen at position 6 is replaced by a methyl group. It has the role of fragrance. It has the role of allergen. It is also related to or classified as coumarins.
The molecule <smiles>OC(Cc1c[nH]c2cc(O)ccc12)C([O-])=O</smiles> is the hydroxy monocarboxylic acid anion that is the conjugate base of 3-(6-hydroxyindol-3-yl)lactic acid. Its functional parent is lactate. It is also related to or classified as hydroxy monocarboxylic acid anion.
The molecule <smiles>C[C@@H]1O[C@@H](OCCCCCCCCCC(O)=O)[C@H](O)C[C@H]1O</smiles> is an omega-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of 10-hydroxydecanoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has the role of Caenorhabditis elegans metabolite. Its functional parent is 10-hydroxycapric acid. It is a conjugate acid of oscr#16(1-). It is also related to or classified as monocarboxylic acid, omega-hydroxy fatty acid ascaroside.
The molecule <smiles>C(CCC\C=C/C=C/C(C/C=C\C/C=C\CCCCC)=O)(=O)[O-]</smiles> is an oxo-ETE anion that is the conjugate base of 9-oxo-ETE, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as oxo-ETE anion.