mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>[H][C@@]1(C\C=C(\C)C=C)C(=C)CC[C@]2([H])C(C)(C)CCC[C@@]12C</smiles> is A diterpene that consists of a labdane skeleton with double bonds at C-8(17), C-12(13) and C-14 (the Z-isomer) and inversion of stereochemistry at the 5, 9 and 10 positions. It is also related to or classified as diterpene .
The molecule <smiles>C[C@H](NC(=O)[C@@H](N)CCCCN)C(O)=O</smiles> is A dipeptide formed from L-lysyl and L-alanyl residues. Its functional parent is L-alanine. Its functional parent is L-lysine. It is also related to or classified as dipeptide .
The molecule <smiles>[H][C@]1(CCC(=C)C=C)C(=C)CC[C@@]2([H])C(C)(C)CCC[C@]12C</smiles> is A diterpene that consists of a labdane skeleton with double bonds at C-8(17), C-13(16) and C-14. It is also related to or classified as diterpene .
The molecule <smiles>O=C(C1=CC=C(C=C1)C)CN2C(SC3=C2CCCC3)=[NH2+]</smiles> is an iminium ion that is the conjugate acid of 2-(2-imino-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl)-1-(4-methylphenyl)ethanone resulting from the protonation of the imine group; major species at pH 7.3. It is a conjugate acid of 2-(2-imino-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl)-1-(4-methylphenyl)ethanone. It is also related to or classified as iminium ion.
The molecule <smiles>[O]P([O-])([O-])=O</smiles> is tetraoxidophosphate(.2-). It is also related to or classified as phosphate ion, inorganic radical anion, divalent inorganic anion.
The molecule <smiles>CC(C)=CC\C=C(/C)C=C</smiles> is A beta-ocimene that consists of octa-1,3,6-triene bearing two methyl substituents at positions 3 and 7 (the 3E-isomer). It has the role of plant metabolite. It is also related to or classified as beta-ocimene .
The molecule <smiles>S(OC=1C=C2OC(C3=CC(OC)=C(O)C=C3)=CC(=O)C2=C(O)C1OC)(O)(=O)=O</smiles> is 6-Hydroxyluteolin 6,3'-dimethyl ether 7-sulfate. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@H]1C</smiles> is an erythromycin cation that is the conjugate acid of erythromycin B, arising from protonation of the tertiary amino group on the 3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyl residue; major species at pH 7.3. It is also related to or classified as erythromycin cation.
The molecule <smiles>CCCCC\C=C/C\C=C/CCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N</smiles> is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of cis,cis-tetradeca-5,8-dienoic acid. It is also related to or classified as long-chain fatty acyl-CoA .  It is also related to or classified as 11,12-saturated fatty acyl-CoA . It is also related to or classified as unsaturated fatty acyl-CoA.
The molecule <smiles>CC\C=C/C[C@H]1[C@@H](CCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(O)(O)=O)n2cnc3c(N)ncnc23)CCC1=O</smiles> is OPC8-CoA. It is a conjugate acid of OPC8-CoA (4-). It is also related to or classified as organic molecule.
The molecule <smiles>Nc1c(cc(Nc2ccc(c(Nc3nc(Cl)nc(Nc4cccc(c4)S(O)(=O)=O)n3)c2)S(O)(=O)=O)c2C(O)c3ccccc3C(O)c12)S(O)(=O)=O</smiles> is an anthracene that consists of 9,10-dihydroxy-9,10-dihydroanthracene carrying amino, sulfo and [3-({4-chloro-6-[(3-sulfophenyl)amino]-1,3,5-triazin-2-yl}amino)-4-sulfophenyl]amino substituents at positions 1, 2 and 4 respectively. It has the role of dye. It is a conjugate acid of Reactive Blue 5 quinol form(3-). It is also related to or classified as arenesulfonic acid, chloro-1,3,5-triazine, diamino-1,3,5-triazine, anthracenes.
The molecule <smiles>CC(C)=CCc1c(O)cc(O)c2c1oc(-c1ccccc1)c(O)c2=O</smiles> is A trihydroxyflavone that is  galangin substituted by a prenyl  group at position 8. It has the role of plant metabolite. Its functional parent is galangin.  It is also related to or classified as 7-hydroxyflavonol . It is also related to or classified as trihydroxyflavone.
The molecule <smiles>O1C(CCC2=C1C(O)=C(OC)C=C2)C=3C=C(OC)C(OC)=C(O)C3</smiles> is 5',8-Dihydroxy-3',4',7-trimethoxyflavan. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <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)[C@@H](O)C[C@]3([H])[C@@]1(C)CC[C@@H](O)C2</smiles> is A bile acid taurine conjugate of deoxycholic acid. It has the role of human metabolite. Its functional parent is deoxycholic acid. It is a conjugate acid of taurodeoxycholate. It is also related to or classified as bile acid taurine conjugate.
The molecule <smiles>Nc1c(cc(Nc2ccc(c(Nc3nc(Cl)nc(Nc4cccc(c4)S([O-])(=O)=O)n3)c2)S([O-])(=O)=O)c2C(O)c3ccccc3C(O)c12)S([O-])(=O)=O</smiles> is the organosulfonate oxoanion that is the trianion of Reactive Blue 5 quinol form, obtained by loss of a proton from each of the sulfo groups; major species at pH 7.3. It is also related to or classified as organosulfonate oxoanion .
The molecule <smiles>C[C@H]([C@@H](NC(=O)N1CCC(CC1)N1C(=O)NC2=CC=CC=C12)C(=O)NC[C@@H]1CCC[C@H](CN)C1)C1=CNC2=C1C=CC=C2</smiles> is A member of the class of indoles that is (betaS)-beta-methyl-D-tryptophan in which the primary amino group undergoes formal condensation with the carboxy group of 4-(2-oxo-2,3-dihydro-1H-benzimidazol-1-yl)piperidine-1-carboxylic acid and the carboxy group undegoes formal condensation with the amino group of (1R,3S)-cyclohexane-1,3-diyldimethanamine. It is a selective nonpeptidic agonist of the somatostatin subtype-2 (SST2) receptor with Ki of 0.05 nM. It has the role of somatostatin receptor agonist. It has the role of neuroprotective agent. It is also related to or classified as secondary carboxamide . It is also related to or classified as benzimidazoles, indoles, piperidinecarboxamide, primary amino compound.
The molecule <smiles>[O]P([O-])[O-]</smiles> is trioxidophosphate(.2-). It is also related to or classified as dihydrogenphosphite . It is also related to or classified as inorganic radical anion, divalent inorganic anion.
The molecule <smiles>[H][C@]12CC[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)CCC(=O)NCC(O)=O)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CC[C@@H](O)C2</smiles> is the glycine conjugate of lithocholic acid. Its functional parent is lithocholic acid. It is a conjugate acid of glycolithocholate. It is also related to or classified as N-acylglycine . It is also related to or classified as bile acid glycine conjugate.
The molecule <smiles>CC(=C)C1CCC(C)(O)OC(=O)C1</smiles> is A terpene lactone that is oxepan-2-one bearing an isopropenyl substituent at position 4 as well as hydroxy and methyl substituents at position 7. It is also related to or classified as monoterpenoid, terpene lactone, epsilon-lactone.
The molecule <smiles>O[C@H]1[C@@H](O[C@@H]([C@@H](O)[C@@H]1O)C(O)=O)Oc1ccccc1C(O)=O</smiles> is A beta-D-glucosiduronic acid that is the glucuronide conjugate of salicyclic acid. It has the role of metabolite. Its functional parent is salicylic acid. It is a conjugate acid of 1-salicylate O-glucuronide(1-). It is also related to or classified as beta-D-glucosiduronic acid, benzoic acids.
The molecule <smiles>NCCCC[C@H](N)C(=O)N[C@@H](CC(O)=O)C(O)=O</smiles> is A dipeptide formed from L-lysine and L-aspartic acid residues. It has the role of metabolite. Its functional parent is L-aspartic acid. Its functional parent is L-lysine. It is also related to or classified as dipeptide .
The molecule <smiles>[H][C@]1([C@@H](C)Nc2ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]3O[C@H](COP(O)(=O)O[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O)[C@@H](O)[C@H]3O)cc2)[C@H](C)Nc2nc(N)[nH]c(=O)c2N1C</smiles> is A tetrahydromethanopterin that is the 5-methyl derivative of 5,6,7,8-tetrahydrosarcinapterin. It is a conjugate acid of 5-methyltetrahydrosarcinapterin(4-). It is also related to or classified as tetrahydromethanopterin.
The molecule <smiles>C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@@H](O)C[C@H]1CC3=O</smiles> is A bile acid that is lithocholic acid carrying an additional oxo substituent at position 7. It has the role of human metabolite. Its functional parent is lithocholic acid. It is a conjugate acid of 7-oxolithocholate.    It is also related to or classified as 3alpha-hydroxy steroid . It is also related to or classified as oxo-5beta-cholanic acid, bile acid, monohydroxy-5beta-cholanic acid.
The molecule <smiles>[H][C@]1([C@@H](C)Nc2ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]3O[C@H](COP([O-])(=O)O[C@@H](CCC([O-])=O)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O)[C@@H](O)[C@H]3O)cc2)[C@H](C)Nc2nc(N)[nH]c(=O)c2N1C</smiles> is A tricarboxylic acid anion obtained by deprotonation of the carboxy and phosphate groups of 5-methyltetrahydrosarcinapterin; major species at pH 7.3. It is also related to or classified as tricarboxylic acid anion, organophosphate oxoanion.
The molecule <smiles>[H][C@@]12[NH+]3CC[C@]11C(Nc4cc(O)ccc14)=C(C[C@]2(CC)C=CC3)C(=O)OC</smiles> is the indole alkaloid cation that is the conjugate acid of 16-hydroxytabersonine, arising from protonation of the tertiary amino function; major species at pH 7.3. It is a conjugate acid of 16-hydroxytabersonine. It is also related to or classified as indole alkaloid cation.
The molecule <smiles>C[C@@H]1CC[C@H](OC(=O)C1)C(C)C</smiles> is A 7-isopropyl-4-methyloxepan-2-one that has 4R,7S configuration. It has the role of plant metabolite.   It is also related to or classified as 7-isopropyl-4-methyloxepan-2-one . It is also related to or classified as monoterpenoid, terpene lactone.
The molecule <smiles>CC1(C)C2CC3C(C2)C13C</smiles> is A monoterpene that is tricyclo[2.2.1.0(2,6)]heptane bearing a three additional methyl substituents (one at position 1 and two at position 7). It is also related to or classified as monoterpene .
The molecule <smiles>C[C@H]1CN(CC(=O)NC2=CC3=C(SC4=C(C3)C=CC=C4C3=CC(=O)C=C(O3)N3CCOCC3)C=C2)C[C@@H](C)O1</smiles> is A secondary carboxamide resulting from the formal condensation of the carboxy group of [(2R,6S)-2,6-dimethylmorpholin-4-yl]acetic acid with the amino group of 2-(7-amino-9H-thioxanthen-4-yl)-6-(morpholin-4-yl)-4H-pyran-4-one. It is an ATM kinase inhibitor (IC50 = 6.3 nM). It has the role of radiosensitizing agent. It has the role of autophagy inducer. It has the role of antineoplastic agent. It has the role of EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor.  It is also related to or classified as secondary carboxamide . It is also related to or classified as 4-pyranones, morpholines, thioxanthenes, tertiary amino compound.
The molecule <smiles>CC(C)[C@H]1CC[C@H](C)CC1=O</smiles> is A menthone that is cyclohexanone substituted by a methyl and an isopropyl group at positions 5 and 2 respectively (the 2R,5S-stereoisomer). It is also related to or classified as menthone .
The molecule <smiles>CC(CCNC(N)=N)C(=O)C(O)=O</smiles> is A 2-oxo monocarboxylic acid that is 2-oxopentanoic acid in which C-3 is methyl-substituted and C-5 is substituted by a carbamimidamido group. Its functional parent is valeric acid. It is also related to or classified as 2-oxo monocarboxylic acid .
The molecule <smiles>CC1=C2/[NH2+][C@@](C)([C@@H]3N=C(\C(C)=C4/N=C(/C=C5\N=C\1[C@@](C)(CC(N)=O)[C@@H]5CCC([O-])=O)C(C)(C)[C@@H]4CCC([O-])=O)[C@](C)(CCC([O-])=O)[C@H]3CC([O-])=O)[C@@](C)(CC(N)=O)[C@@H]2CCC([O-])=O</smiles> is tetraanion of hydrogenobyrinic acid a,c-diamide. It is also related to or classified as precorrin carboxylic acid anion.
The molecule <smiles>[H]OP([O])([O-])=O</smiles> is hydroxidotrioxidophosphate(.1-). It is a conjugate acid of tetraoxidophosphate(.2-). It is also related to or classified as phosphate ion, inorganic radical anion, monovalent inorganic anion.
The molecule <smiles>OC[C@@H](O)C(O)(CO)CO</smiles> is an apiitol that has R-configuration at the chiral centre. It is also related to or classified as apiitol .
The molecule <smiles>CC1CCC(OC(=O)C1)C(C)C</smiles> is an epsilon-lactone that is oxepan-2-one which is substituted at positions 4 and 7 by methyl and isopropyl groups, respectively. It is also related to or classified as epsilon-lactone.
The molecule <smiles>[H][C@@]12CN3C(=O)CCC[C@]3([H])[C@@]([H])(C1)C(O)N1CCCC[C@@]21[H]</smiles> is A quinolizidine alkaloid that is lupanine bearing a hydroxy substituent at position 17. Its functional parent is lupanine.  It is also related to or classified as hemiaminal . It is also related to or classified as quinolizidine alkaloid.
The molecule <smiles>CCCCCCCCCC\C=C\CCCCCCCC(O)=O</smiles> is an icosenoic acid having a trans- double bond at position 9. It is a conjugate acid of gadelaidate. It is also related to or classified as icosenoic acid.
The molecule <smiles>N1=CC2=C(C(=C1)C)C(=CC=C2)S(N3[C@H](CNCCC3)C)(=O)=O</smiles> is A member of the class of isoquinolines that is the sulfonamide formed by the formal condensation of the sulfo group of 4-methylisoquinoline-5-sulfonic acid with the 1-amino group of (S)-2-methyl-1,4-diazepane. It has the role of EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor. It is also related to or classified as isoquinolines, N-sulfonyldiazepane.
The molecule <smiles>[H][C@@]12CN3C(=O)CCC[C@]3([H])[C@@]([H])(C1)C(O)[NH+]1CCCC[C@@]21[H]</smiles> is an organic cation that is the conjugate acid of 17-hydroxylupanine, arising from protonation of the hemiaminal nitrogen; major species at pH 7.3. It is a conjugate acid of 17-hydroxylupanine. It is also related to or classified as organic cation, ammonium ion derivative.
The molecule <smiles>C1OCCC(CCCC(CCCC(CCCC2CCC(CCCC(CCCC(CCCC(CCOC(CO)COCCC(CCCC(CCCC(CCCC(CCC(CCCC(CCCC(CCCC(CCOC1CO)C)C)C)CC2)C)C)C)C)C)C)C)C)C)C)C</smiles> is glycerol monoalkyl glycerol tetraether (GMGT) lipids are diglycerol tetraether lipids in which the two C40 isoprenoid chains are connected via a C-C bond. Its functional parent is GDGT0. It is also related to or classified as ether lipid.
The molecule <smiles>[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@@H](O)C2)[C@H](C)CCC(O)=O</smiles> is A bile acid found in the bile of bears (Ursidae) as a conjugate with taurine. Used therapeutically, it prevents the synthesis and absorption of cholesterol and can lead to the dissolution of gallstones. It has the role of mouse metabolite. It has the role of human metabolite. It is a conjugate acid of ursodeoxycholate. It is also related to or classified as C24-steroid, dihydroxy-5beta-cholanic acid, bile acid.
The molecule <smiles>Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CCC(=O)c2cccc(c2)C([O-])=O)[C@@H](O)[C@H]1O</smiles> is A 5-oxo monocarboxylic acid anion that is the conjugate base of aminodeoxyfutalosine, arising from deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as 5-oxo monocarboxylic acid anion.
The molecule <smiles>C[C@@H](O)CC[C@@H](C)O</smiles> is A hexane-2,5-diol with R-configuration at both the C-2 and C-5 centres. It is also related to or classified as hexane-2,5-diol .
The molecule <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@@H]1O</smiles> is beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-D-GlcpNAc in which the configuration of the anomeric centre of the reducing-end N-acetylglucosamine residue is beta. It has the role of epitope. It is also related to or classified as beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-D-GlcpNAc .
The molecule <smiles>Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CCC(=O)c2cccc(c2)C(O)=O)[C@@H](O)[C@H]1O</smiles> is an andenosine derivative that is futalosine in which the hypoxanthine moiety is replaced by adenine. It is a conjugate acid of aminodeoxyfutalosinate. It is also related to or classified as adenosines, benzoic acids.
The molecule <smiles>CC(O)CCC(C)O</smiles> is A glycol that is hexane substituted by hydroxy groups at positions 2 and 5. It is one of the principal metabolites of n-hexane. It is also related to or classified as glycol . It is also related to or classified as secondary alcohol .
The molecule <smiles>CC(=C)[C@@H]1CC[C@](C)(O)C(=O)C1</smiles> is an optically active form of 1-hydroxylimonen-2-one having (1S,4R)-configuration. It is also related to or classified as 1-hydroxylimonen-2-one .
The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=CC=3OC=C(C(=O)C3C=C2)C4=CC=5OCOC5C=C4)CO</smiles> is Rothindin. It is also related to or classified as acrovestone . It is also related to or classified as isoflavonoid.
The molecule <smiles>C\C(C=O)=C/CCC(C)(O)C=C</smiles> is A monoterpenoid that is linalool bearing an oxo substituent at position 8.  It is also related to or classified as tertiary alcohol . It is also related to or classified as enal . It is also related to or classified as monoterpenoid.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C</smiles> is A fatty acid phytyl ester resulting from the formal condensation of the hydroxy group of phytol with the carboxy group of hexadecanoic acid. It has the role of Arabidopsis thaliana metabolite. It is also related to or classified as fatty acid phytyl ester . It is also related to or classified as hexadecanoate ester .
The molecule <smiles>C=C([C@H]1CC(OC(CC1)(C)O)=O)C</smiles> is A 7-hydroxy-4-isopropenyl-7-methyloxepan-2-one that has R configuration at position 4. It is also related to or classified as 7-hydroxy-4-isopropenyl-7-methyloxepan-2-one .
The molecule <smiles>CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O</smiles> is an erythromycin that consists of erythronolide A having 2,6-dideoxy-3-C-methyl-alpha-L-ribo-hexopyranosyl and 3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyl residues attahced at positions 4 and 6 respectively. Its functional parent is erythronolide A. It is also related to or classified as erythromycin.
The molecule <smiles>[O-]C(=O)C1=CC=C(C=C1O)Cl</smiles> is 4-chlorosalicylate. Its functional parent is salicylate. It is also related to or classified as chlorobenzoate, monohydroxybenzoate.
The molecule <smiles>O1CC(CC2=C1C=C(O)C=C2)C3=C(O)C(OC)=C(OC)C=C3</smiles> is Isomucronulatol. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>CC(=C)[C@H]1CC[C@@](C)(O)C(=O)C1</smiles> is an optically active form of 1-hydroxylimonen-2-one having (1R,4S)-configuration. It is also related to or classified as 1-hydroxylimonen-2-one .
The molecule <smiles>CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O</smiles> is an erythromycin cation that is the conjugate acid of erythromycin C, arising from protonation of the tertiary amino group on the 3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyl residue; major species at pH 7.3. It is a conjugate acid of erythromycin C. It is also related to or classified as erythromycin cation.
The molecule <smiles>O=C1C=C(OC(=C1)C1=CC=CC2=C1SC1=C(S2)C=CC=C1)N1CCOCC1</smiles> is A member of the class of thianthrenes that is thianthrene substituted by a 6-(morpholin-4-yl)-4-oxo-4H-pyran-2-yl group at position 1. It is potent inhibitor of ATM kinase. It has the role of radiosensitizing agent. It has the role of autophagy inducer. It has the role of antineoplastic agent. It has the role of EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor. It has the role of neuroprotective agent. It has the role of apoptosis inducer. It is also related to or classified as 4-pyranones, morpholines, thianthrenes.
The molecule <smiles>C([C@H](CO)O)OP(=O)(O)OC[C@H](OC(CCCCCCCCCCCCC)=O)COC(CCCCCCCCCCCCC)=O</smiles> is A phosphatidylglycerol in which the phosphatidyl acyl groups are both tetradecanoyl (myristoyl). It is a conjugate acid of ditetradecanoyl phosphatidylglycerol(1-). It is also related to or classified as phosphatidylglycerol .
The molecule <smiles>OC(=O)c1ccc2c(O)ccc(O)c2c1</smiles> is A naphthalenediol that is naphthalene-1,4-diol bering a carboxy substituent at position 6. It is a conjugate acid of 1,4-dihydroxy-6-naphthoate.   It is also related to or classified as naphthohydroquinone . It is also related to or classified as naphthalenediols, monocarboxylic acid.
The molecule <smiles>O=C1C=C(OC(=C1)C1=CC=CC2=C1SC1=C(S2)C=CC=C1)N1CCCCC1</smiles> is A member of the class of thianthrenes that is thianthrene substituted by a 4-oxo-6-(piperidin-1-yl)-4H-pyran-2-yl group at position 1. It is a weakly active inhibitor of ATM kinase. It is also related to or classified as 4-pyranones, piperidines, thianthrenes.
The molecule <smiles>[H]OP([O-])(=O)O[O]</smiles> is (dioxido)hydroxidodioxidophosphate(.1-). It is a conjugate acid of (dioxido)trioxidophosphate(.2-). It is also related to or classified as phosphorus oxoanion, inorganic radical anion, monovalent inorganic anion.
The molecule <smiles>Oc1ccc(O)c2cc(ccc12)C([O-])=O</smiles> is A monocarboxylic acid anion that is the conjugate base of 1,4-dihydroxy-6-naphthoic acid, arising from deprotonation of the carboxy group. It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>C[C@H](O)CC[C@H](C)O</smiles> is A hexane-2,5-diol with S-configuration at both the C-2 and C-5 centres. It is also related to or classified as hexane-2,5-diol .
The molecule <smiles>COc1ccccc1</smiles> is A monomethoxybenzene that is benzene substituted by a methoxy group. It has the role of plant metabolite. It is also related to or classified as monomethoxybenzene.
The molecule <smiles>COc1c(O)c(O)c(C)c(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)c1O</smiles> is A 3-demethylubiquinol in which the polyprenyl chain contains 6 prenyl units. It is also related to or classified as 3-demethylubiquinol .
The molecule <smiles>N[C@@H](Cc1c[nH]cn1)C(=O)NCC(O)=O</smiles> is A dipeptide formed from L-histidine and glycine residues. It has the role of metabolite. It is also related to or classified as dipeptide .
The molecule <smiles>OC1O[C@@]2(CCC(=O)c3cc(ccc23)C([O-])=O)[C@@H](O)[C@H]1O</smiles> is A benzoate anion that is the conjugate base of cyclic dehypoxanthinylfutalosine, arising from deprotonation of the carboxy group; major species at pH 7.3. Its functional parent is futalosinate. It is also related to or classified as benzoates.
The molecule <smiles>CCCCCCCCCC(=O)OC\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C</smiles> is A fatty acid phytyl ester resulting from the formal condensation of the hydroxy group of phytol with the carboxy group of decanoic acid. It has the role of Arabidopsis thaliana metabolite. Its functional parent is decanoic acid. It is also related to or classified as fatty acid phytyl ester .
The molecule <smiles>CC\C=C/C\C=C/C\C=C/CCCCCC(O)=O</smiles> is A hexadecatrienoic acid having Z double bonds at positions 7, 10 and 13. It is a conjugate acid of (7Z,10Z,13Z)-hexadecatrienoate. It is also related to or classified as hexadecatrienoic acid, omega-3 fatty acid.
The molecule <smiles>OC1O[C@@]2(CCC(=O)c3cc(ccc23)C(O)=O)[C@@H](O)[C@H]1O</smiles> is A oxaspiro compound obtained by formal spirocyclisation of dehypoxanthinylfutalosine. Its functional parent is futalosine. It is a conjugate acid of cyclic dehypoxanthinylfutalosinate(1-). It is also related to or classified as benzoic acids, oxaspiro compound.
The molecule <smiles>[H][C@]12C[C@]3([H])[C@]([H])(C1=O)[C@](O)(C[C@@H]2OC)[C@@]1(O)[C@@H](OC)[C@]2([H])[C@]4(CC[C@H](OC)[C@@]32C1N(CC)C4)COC(=O)c1ccccc1N1C(=O)C[C@H](C)C1=O</smiles> is A diterpene alkaloid that is a phytotoxin produced by several Delphinium species. It has the role of phytotoxin.  It is also related to or classified as ether . It is also related to or classified as tertiary alcohol . It is also related to or classified as dicarboximide . It is also related to or classified as diterpene alkaloid, benzoate ester, organic heteropolycyclic compound, pyrrolidinone, tertiary amino compound.