mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>COc1cc(ccc1O)C(O)C([O-])=O</smiles> is A hydroxy monocarboxylic acid anion that is the conjugate base of vanillylmandelic acid. It has the role of human metabolite. Its functional parent is mandelate. It is also related to or classified as hydroxy monocarboxylic acid anion.
The molecule <smiles>CC(C)C[C@@H](C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CCCC[NH3+])C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCC[NH+]=C(N)N)C(=O)[O-])NC(=O)[C@@H]3CCC(=O)N3</smiles> is a peptide zwitterion that is the dizwitterionic form of neurotensin (1-8) having both carboxy groups deprotonated and the side-chains of L-lysyl and L-arginine protonated. It is the major species at pH 7.3. It is a tautomer of a neurotensin (1-8).
The molecule <smiles>O1C(CC2=C(C1=O)C(O)=CC=C2)C3=CC(O)=C(OC)C=C3</smiles> is 3,4-Dihydro-8-hydroxy-3-(3-hydroxy-4-methoxyphenyl)-1H-2-benzopyran-1-one. It is also related to or classified as phenols . It is also related to or classified as methoxybenzenes.
The molecule <smiles>O=C1C(OC)=C(NC(CO)CCC(=O)O)CC(C1)(O)CO</smiles> is Mycosporine glutamicol. Its functional parent is gamma-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3CCCCC3)[C@H](C)CO)C)CNC</smiles> is 1-cyclohexyl-3-[(3S,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC([C@H](C(NCCC(NCCSC(=O)/C=C/CCCCCCCCCCCCC)=O)=O)O)(C)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> is A hexadecenoyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (E)-hexadec-2-enoyl-CoA; major species at pH 7.3. It has the role of human metabolite. It is also related to or classified as hexadecenoyl-CoA(4-) . It is also related to or classified as 2,3-trans-enoyl CoA(4-) .
The molecule <smiles>C(O)(C1=C(C=CC(=C1)C)C2=N[C@](C(N2)=O)(C(C)C)C)=O</smiles> is A 2-(4-isopropyl-4-methyl-5-oxo-4,5-dihydro-1H-imidazol-2-yl)-5-methylbenzoic acid in which the chiral centre has S configuration. It is also related to or classified as 2-(4-isopropyl-4-methyl-5-oxo-4,5-dihydro-1H-imidazol-2-yl)-5-methylbenzoic acid .
The molecule <smiles>CC(=O)NC1C(O)C(OC2OC(CO)C(O)C(O)C2O)C(CO)OC1OC1C(O)C(CO)OC(OC2C(O)C(NC(C)=O)C(OC3C(O)C(CO)OC(OC4C(O)C(NC(C)=O)C(OC5C(O)C(CO)OC(OC6C(O)C(O)C(O)OC6CO)C5O)OC4CO)C3O)OC2CO)C1O</smiles> is A linear amino octasaccharide comprised of beta-D-galactose, N-acetyl-beta-D-glucosamine, beta-D-galactose, N-acetyl-beta-D-glucosamine, beta-D-galactose, N-acetyl-beta-D-glucosamine, beta-D-galactose and D-glucose residues linked sequentially (1->4), (1->3), (1->4), (1->3), (1->4), (1->3) and (1->4). It is found in human milk. It has the role of human metabolite. It is also related to or classified as amino octasaccharide.
The molecule <smiles>NC1=NC(O)=NC2=C1N=C(O)N2</smiles> is A member of the class of  6-aminopurines that is adenine bearing two hydroxy substituents at positions 2 and 8. It is a highly insoluble metabolite of adenine that causes radiolucent urolithiasis. It is produced by individuals who suffer from adenine phosphoribosyltransferase (APRT) deficiency, a rare autosomal recessive error of purine metabolism. It has the role of nephrotoxic agent. It has the role of mouse metabolite. It has the role of human urinary metabolite. Its functional parent is adenine. It is also related to or classified as 6-aminopurines . It is also related to or classified as diol . It is also related to or classified as heteroaryl hydroxy compound.
The molecule <smiles>CCCc1cc(=O)[nH]c(=S)[nH]1</smiles> is A pyrimidinethione consisting of uracil in which the 2-oxo group is substituted by a thio group and the hydrogen at position 6 is substituted by a propyl group. It has the role of antioxidant. It has the role of antimetabolite. It has the role of hormone antagonist. It has the role of antithyroid drug. It has the role of carcinogenic agent. It has the role of EC 1.14.13.39 (nitric oxide synthase) inhibitor. It has the role of antidote to paracetamol poisoning. Its functional parent is uracil. It is also related to or classified as pyrimidinethione.
The molecule <smiles>CC(=CCC[C@](C)(C=C)OC(=O)C)C</smiles> is a racemate comprising equimolar amounts of (R)- and (S)-linalyl acetate. It forms a principal component of the essential oils from bergamot and lavender. It has a role as a flavouring agent, an antimicrobial agent and a food component. It contains a (R)-linalyl acetate and a (S)-linalyl acetate.
The molecule <smiles>C1=CC(=C(C=C1I)F)NC2=C(C=CC(=C2F)F)C(=O)NOC[C@@H](CO)O</smiles> is a hydroxamic acid ester that is benzhydroxamic acid (N-hydroxybenzamide) in which the hydroxamic acid group has been converted to the corresponding 2,3-dihydroxypropyl ester and in which the benzene ring has been substituted at position 2 by a (2-fluoro-4-iodophenyl)amino group and at positions 3 and 4 by fluorines (the R enantiomer). It has a role as an EC 2.7.12.2 (mitogen-activated protein kinase kinase) inhibitor and an antineoplastic agent. It is a hydroxamic acid ester, a secondary amino compound, a member of monofluorobenzenes, an organoiodine compound, a member of propane-1,2-diols and a difluorobenzene.
The molecule <smiles>O(C=1C(=O)C=2C3=C(C=CC2C4=CC=CC=C4)C=CC=C3C1)C</smiles> is 2-Methoxy-9-phenyl-1H-phenalen-1-one. It is also related to or classified as benzenes, naphthalenes, ring assembly.
The molecule <smiles>O=C1O[C@H](C[C@H](OC(=O)C)[C@@H]([C@@H](O)[C@H](C(=O)O[C@H](C[C@@H]([C@@H]([C@H]([C@H]1C)O)C)OC(=O)C)C[C@@H](OC(=O)C)C)C)C)C[C@@H](OC(=O)C)C</smiles> is Lepranthin. Its functional parent is pentacarboxylic acid. It is also related to or classified as macrodiolide, organooxygen compound.
The molecule <smiles>O[C@H](CCCC(O)=O)C(O)=O</smiles> is an adipic acid derivative having a (2R)-hydroxy substituent. It is a conjugate acid of (R)-2-hydroxyadipate(2-). It is also related to or classified as 2-hydroxyadipic acid .
The molecule <smiles>C(O)(C1=C(C=CC(=C1)C)C2=N[C@@](C(N2)=O)(C(C)C)C)=O</smiles> is A 2-(4-isopropyl-4-methyl-5-oxo-4,5-dihydro-1H-imidazol-2-yl)-5-methylbenzoic acid in which the chiral centre has R configuration. It is also related to or classified as 2-(4-isopropyl-4-methyl-5-oxo-4,5-dihydro-1H-imidazol-2-yl)-5-methylbenzoic acid .
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCC(F)(F)F)[C@@H](C)CO)C)CN(C)C</smiles> is N-[(3R,9R,10S)-9-[(dimethylamino)methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4,4,4-trifluorobutanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>OS(=O)(=O)c1ccc2ccc(cc2c1)S(O)(=O)=O</smiles> is A naphthalenesulfonic acid in which the sulfo groups are attached to positions 2 and 7 of the naphthalene ring. It has the role of xenobiotic. It has the role of environmental contaminant. It is also related to or classified as naphthalenesulfonic acid.
The molecule <smiles>COc1ccc(cc1)[C@H]1Sc2ccccc2N(CCN(C)C)C(=O)[C@H]1OC(C)=O</smiles> is A 5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepin-3-yl acetate in which both stereocentres have R configuration. It is a cGMP-activated K+ channel blocker. It has the role of potassium channel blocker. It is also related to or classified as 5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepin-3-yl acetate .
The molecule <smiles>Cc1c2Cc3[nH]c(Cc4[nH]c(Cc5[nH]c(Cc([nH]2)c1CCC(O)=O)c(C)c5CCC(O)=O)c(C)c4CCC(O)=O)c(CCC(O)=O)c3C</smiles> is coproporphyrinogen III. It has the role of mouse metabolite. It has the role of Escherichia coli metabolite. It is a conjugate acid of coproporphyrinogen III(4-). It is also related to or classified as coproporphyrinogen .
The molecule <smiles>CC1=C(C=NO1)C(=O)NC2=CC=C(C=C2)C(F)(F)F</smiles> is a monocarboxylic acid amide obtained by formal condensation of the carboxy group of 5-methyl-1,2-oxazole-4-carboxylic acid with the anilino group of 4-(trifluoromethyl)aniline. The prodrug of teriflunomide. It has a role as a non-steroidal anti-inflammatory drug, an antineoplastic agent, an antiparasitic agent, an EC 1.3.98.1 [dihydroorotate oxidase (fumarate)] inhibitor, a hepatotoxic agent, a prodrug, a pyrimidine synthesis inhibitor, an immunosuppressive agent, an EC 3.1.3.16 (phosphoprotein phosphatase) inhibitor and a tyrosine kinase inhibitor. It is a monocarboxylic acid amide, a member of isoxazoles and a member of (trifluoromethyl)benzenes.
The molecule <smiles>C[C@H]1C[C@H]2[C@@H]3CC[C@](O)(C(C)=O)[C@@]3(C)C[C@H](O)[C@]2(F)[C@@]2(C)C=CC(=O)C=C12</smiles> is A member of the class of glucocorticoids that is Delta(1)-progesterone substituted at positions 11beta and 17 by hydroxy groups, at position 6alpha by a methyl group and at position 9 by a fluoro group. Used for the treatment of corticosteroid-responsive inflammation of the palpebral and bulbar conjunctiva, cornea and anterior segment of the globe. It has the role of anti-inflammatory drug. Its functional parent is Delta(1)-progesterone. It is also related to or classified as tertiary alpha-hydroxy ketone .   It is also related to or classified as 11beta-hydroxy steroid .   It is also related to or classified as 3-oxo-Delta(1),Delta(4)-steroid . It is also related to or classified as glucocorticoid, 17alpha-hydroxy steroid, 20-oxo steroid, fluorinated steroid.
The molecule <smiles>CC(=CCC1=C2C(=C(C=C1O)O)C(=O)C(=C(O2)C3=CC=CC=C3)OC)C</smiles> is a 7-hydroxyflavonol that is 3-O-methylgalangin substituted by a prenyl group at position 8. It is a 7-hydroxyflavonol, a dihydroxyflavone and a monomethoxyflavone. It derives from a galangin.
The molecule <smiles>CN[C@H]1C[C@@H](N)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@@H]3O[C@@]4(O[C@H](C(N)CO)[C@H](O)[C@H](O)[C@H]4O)O[C@H]23)[C@@H]1O</smiles> is hygromycin B. It has the role of anthelminthic drug.  It is also related to or classified as ortho ester . It is also related to or classified as hygromycin.
The molecule <smiles>CN(C)CCc1c[nH]c2ccccc12</smiles> is A tryptamine derivative having two N-methyl substituents on the side-chain. Its functional parent is tryptamine. It is also related to or classified as tryptamine alkaloid, tryptamines.
The molecule <smiles>[O-]C(=O)\C=C/C(=C\C([O-])=O)C([O-])=O</smiles> is trianion of 3-carboxy-cis,cis-muconic acid arising from deprotonation of all three carboxylic acid functions. It is also related to or classified as tricarboxylic acid trianion.
The molecule <smiles>C(O)(C1=C(C=CC(=C1)C)C2=NC(C(N2)=O)(C(C)C)C)=O</smiles> is an imidazolone that is 1,5-dihydro-4H-imidazol-4-one which is substituted at position 2 by a 2-carboxy-4-methylphenyl group, and at position 5 by methyl and isopropyl groups. It is also related to or classified as imidazolone, benzoic acids.
The molecule <smiles>O=C1C2=C(O)C3=C(C=C(C)OC3)C=C2[C@H](O)[C@@H](C1)OC</smiles> is Chrysanthone B. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>C(C#N)CNCCC#N</smiles> is used in medical research (neurotoxin) and as a chemical intermediate; [HSDB]. It is also related to or classified as organic molecular entity.
The molecule <smiles>C(C(O)=O)C/C=C\C/C=C\C/C=C\CC(/C=C/C=C\C/C=C\CC)O</smiles> is A hydroxydocosahexaenoic acid that consists of (4Z,7Z,10Z,14E,16Z,19Z)-docosahexaenoic acid bearing an additional 13-hydroxy substituent. It has the role of mouse metabolite. It has the role of human xenobiotic metabolite. It is a conjugate acid of (4Z,7Z,10Z,14E,16Z,19Z)-13-hydroxydocosahexaenoate. It is also related to or classified as secondary allylic alcohol . It is also related to or classified as hydroxydocosahexaenoic acid.
The molecule <smiles>C=CCN1CCC2=CC(=C(C=C2C(C1)C3=CC=CC=C3)O)O.Br</smiles> is a hydrobromide salt prepared from N-allyl-1-phenyl-2,3,4,5-tetrahydro-3-benzazepine-7,8-diol and one equivalent of hydrogen bromide. Selective dopamine D1-like receptor partial agonist (IC50 values are 19.7 and 2425 nM for binding to D1-like and D2-like receptors respectively). Centrally active following systemic administration in vivo. It has a role as a dopamine agonist and a prodrug. It contains a N-allyl-1-phenyl-2,3,4,5-tetrahydro-3-benzazepinium-7,8-diol(1+).
The molecule <smiles>O1C(C2=CC(O)=C(OC)C=C2)=CC(=O)C3=C1C=C(O)C=C3</smiles> is Farnisin. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>C[C@]12CC[C@@H](C[C@H]1CC[C@@H]3[C@@H]2C[C@H]([C@]4([C@@]3(CC[C@@H]4C5=CC(=O)OC5)O)C)O)O</smiles> is a hydroxy steroid that consists of 5beta-cardanolide having a double bond at the 20(22)-position as well as hydroxy groups at the 3beta-, 12beta- and 14beta-positions. It has been isolated from the plant species of the genus Digitalis. It has a role as a hapten and a plant metabolite. It is a 3beta-sterol, a 12beta-hydroxy steroid, a 3beta-hydroxy steroid and a 14beta-hydroxy steroid. It is a conjugate acid of a digoxigenin(1-). It derives from a hydride of a 5beta-cardanolide.
The molecule <smiles>O1CC(CC2=C1C=C(OC)C=C2)C3=C(O)C=C(OC)C=C3</smiles> is Isosativan. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>C(/C=C\CCCCC)\C=C/C=C/C=C/[C@H]([C@@H](O)CCCC(=O)OC)SC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(NCC(=O)O)=O</smiles> is the methyl ester of leukotriene C4, the esterified acid group being the one forming position 1 of the icosatetraenyl chain.  Leukotriene C4 methyl ester is a more lipid-soluble form of leukotriene C4. Its functional parent is leukotriene C4. It is also related to or classified as leukotriene . It is also related to or classified as methyl ester .
The molecule <smiles>CCCCCCCCCCCCCCCCCCCC</smiles> is A straight chain alkane composed of 20 carbon atoms. It has been isolated from the leaves of Agave attenuata. It has the role of plant metabolite. It is also related to or classified as long-chain alkane .
The molecule <smiles>[O-]C(=O)C(F)(F)F</smiles> is trifluoroacetate. Its functional parent is acetate. It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>CCCCCCCCCCCC(=O)N[C@@H]1CCOC1=O</smiles> is an N-acyl-L-homoserine lactone having dodecanoyl as the acyl substituent. It is also related to or classified as N-acyl-L-homoserine lactone .
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCCN(C)C)[C@@H](C)CO)C)CN(C)CC3=CC=NC=C3</smiles> is 4-(dimethylamino)-N-[(3S,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CO[C@H]1\C=C\O[C@@]2(C)Oc3c(C)c([O-])c4c(O)c(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)c(\C=N\N1CC[NH+](C)CC1)c(O)c4c3C2=O</smiles> is A zwitterion obtained by transfer of a proton from the 5-hydroxy group to the tertiary amino group of rifampicin; major species at pH 7.3. It is also related to or classified as zwitterion .
The molecule <smiles>C(C(O)P(=O)(O)[O-])[NH3+]</smiles> is a zwitterion resulting from a transfer of a proton from the phosphonate to the amino group of (2-amino-1-hydroxyethyl)phosphonate. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a tautomer of a 1-hydroxy-2-aminoethylphosphonic acid.
The molecule <smiles>COC1=C(C=CC(=C1)S(=O)(=O)O)O</smiles> is an arenesulfonic acid that is guaiacol sulfated at position 4. Commonly used (in the form of its potassium salt) as an expectorant. It has a role as an expectorant. It is an arenesulfonic acid and a member of guaiacols. It derives from a guaiacol. It is a conjugate acid of a 4-hydroxy-3-methoxybenzene-1-sulfonate.
The molecule <smiles>O1C(CC=2C1=CC(OC)=C3C2O[C@@H](C=C3)C4=CC=CC=C4)C(C)=C</smiles> is Hildgardtene. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>O1C(CCC2=C1C=C(OC)C=C2OC)C3=CC=C(O)C=C3</smiles> is 4'-Hydroxy-5,7-dimethoxyflavan. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>S(OC[C@H]1OC(OC[C@H]2O[C@@H](O)[C@H](NC(=O)C)[C@@H](OC3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)CO)[C@H]2O)[C@H](NC(=O)C)[C@@H](O)[C@@H]1OC4O[C@@H]([C@H](O)[C@H](O)[C@H]4O)CO)(O)(=O)=O</smiles> is [(2R,3S,4R,5R)-5-Acetamido-6-[[(2R,3R,4R,5R,6R)-5-acetamido-3,6-dihydroxy-4-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-4-hydroxy-3-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl hydrogen sulfate. It is also related to or classified as carbohydrates and carbohydrate derivatives.
The molecule <smiles>OC1=CC(O)=CC(=C1)CCC</smiles> is A 5-alkylresorcinol in which the alkyl group is specified as propyl. It has the role of semiochemical. It has the role of animal metabolite. It has the role of fungal metabolite. It has the role of lichen metabolite. It is also related to or classified as 5-alkylresorcinol .
The molecule <smiles>C1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2OC3=CC4=C(C=C(C=C4[O+]=C3C5=CC(=C(C=C5)O)O)O)O)CO)O)O)O)O)O</smiles> is an anthocyanin cation that is cyanidin(1+) carrying a beta-D-xylosyl-(1->2)-beta-D-galactosyl substituent at position 3. It is an anthocyanin cation, an anthocyanidin glycoside and a disaccharide derivative. It derives from a cyanidin cation. It is a conjugate acid of a cyanidin 3-O-[beta-D-xylosyl-(1->2)-beta-D-galactoside](1-).
The molecule <smiles>O(CC(O)CNC(C)C)C1=C(CC=C)C=C(O)C=C1</smiles> is 4-Hydroxy-alprenolol. It is also related to or classified as phenols . It is also related to or classified as aromatic ether.
The molecule <smiles>C=1(C(=CC=CC1Cl)Cl)/C=N/NC(=N)N.C(C)(=O)O</smiles> is Guanabenz acetate. It has the role of geroprotector. It is also related to or classified as dichlorobenzene .
The molecule <smiles>COC(=O)CC[C@H](N)C(O)=O</smiles> is A glutamic acid 5-methyl ester having L-configuration. It is also related to or classified as glutamic acid 5-methyl ester . It is also related to or classified as non-proteinogenic L-alpha-amino acid, L-glutamic acid derivative.
The molecule <smiles>CCCCCCC=CCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=CC(=NC2=O)N)O)O)OC(=O)CCCCCCCCCC=CCCCCCC</smiles> is a CDP-diacylglycerol in which the acyl groups at positions 1 and 2 are specified as octadec-11-enoyl. It has a role as a Mycoplasma genitalium metabolite.
The molecule <smiles>[Ni+]</smiles> is nickel(1+). It is also related to or classified as monoatomic monocation . It is also related to or classified as nickel cation.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(C(C(=O)N[C@@H](COP(=O)(O)O[C@@H]1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1OC2[C@H]([C@H]([C@@H]([C@H](O2)COP(=O)(O)OC3[C@@H]([C@H](C([C@H]([C@H]3O)O)O)O)O)O)O)O)O)O)O)O)[C@@H](C(CCCCCCCCCCCCCC)O)O)O)O</smiles> is an inositol phosphomannosylinositol phosphoceramide compound having an inositol 1-phosphoryl group attached to the mannose residue (at the 6-position) and a hexacosanoyl group attached to the ceramide nitrogen, hydroxylation at C-4 of the C18 sphingoid base, and hydroxylation at C-2 and C-3 of the C26 very-long-chain fatty acid. It has a role as a Saccharomyces cerevisiae metabolite. It derives from a Man-1-2-Ins-1-P-Cer(t18:0/2,3-OH-26:0). It is a conjugate acid of an Ins-1-P-6-Man-1-2-Ins-1-P-Cer(t18:0/2,3-OH-26:0)(2-).
The molecule <smiles>CC(C)C(=O)\C=C/C(/C(O)=O)=C(/O)C(O)=O</smiles> is an oxo dicarboxylic acid that is 3-carboxy-6-oxoocta-2,4-dienoic acid carrying additional hydroxy and methyl substituents at positions 2 and 7 respectively. It is a conjugate acid of 2-hydroxy-3-carboxylato-6-oxo-7-methylocta-2,4-dienoate.  It is also related to or classified as 2-hydroxy carboxylic acid . It is also related to or classified as oxo dicarboxylic acid, olefinic compound.
The molecule <smiles>O=C1C2=C(O[C@H]3O[C@@H](C(=O)O)[C@H](O)[C@H]([C@@H]3O)O)C=CC=C2C(=O)[C@@]45[C@@]1(O4)[C@@H](O[C@H](C5)CC(=O)OC)C</smiles> is Naquihexcin K. It is also related to or classified as glycoside . It is also related to or classified as benzochromenone.
The molecule <smiles>OCc1[nH]c(Cc2[nH]c(Cc3[nH]c(Cc4[nH]cc(CCC(O)=O)c4CC(O)=O)c(CCC(O)=O)c3CC(O)=O)c(CCC(O)=O)c2CC(O)=O)c(CCC(O)=O)c1CC(O)=O</smiles> is preuroporphyrinogen. It has the role of mouse metabolite. It has the role of Escherichia coli metabolite. It is a conjugate acid of preuroporphyrinogen(8-). It is also related to or classified as bilanes.
The molecule <smiles>C=1(NC(/C=C/2\NC(C(=C2C)C=C)=O)=C(C1C)C=C)CC=3NC(\C=C/4\C(=C(C(N4)=O)C)CCC([O-])=O)=C(C3C)CCC([O-])=O</smiles> is major species at pH 7.3. It is also related to or classified as procion yellow MX-4R . It is also related to or classified as linear tetrapyrrole anion.
The molecule <smiles>OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1c([O-])cc2oc(cc(=O)c2c1O)-c1ccc(O)c(O)c1</smiles> is A flavonoid oxoanion that is the conjugate base of isoorientin, arising from selective deprotonation of the 7-hydroxy group; major species at pH 7.3. It is also related to or classified as flavonoid oxoanion.
The molecule <smiles>C1[C@](N2C(N=C(C(=C2)CO)N)=O)(O[C@](COP(OP(=O)([O-])[O-])(=O)[O-])([C@H]1O)[H])[H]</smiles> is A 2'-deoxyribonucleoside 5'-diphosphate obtained by deprotonation of the three diphosphate OH groups of 2'-deoxy-5-(hydroxymethyl)cytidine 5'-diphosphate ; major species at pH 7.3. Its functional parent is dCDP(3-). It is also related to or classified as 2'-deoxyribonucleoside 5'-diphosphate(3-) .
The molecule <smiles>C(C(=O)[C@@H](C(=O)O)O)OP(=O)(O)O</smiles> is the ketoaldonic acid phosphate formed formally from L-erythronic acid by oxidation of the 3-hydroxy group to an oxo group and phosphorylation at the 1-hydroxy group. It derives from a L-erythronic acid. It is a conjugate acid of a (S)-2-hydroxy-3-oxo-4-(phosphonatooxy)butanoate(3-). It is an enantiomer of a (R)-2-hydroxy-3-oxo-4-(phosphonooxy)butanoic acid.
The molecule <smiles>C#[N+]C1CCCCC1</smiles> is an organic cation that is the conjugate acid of cyclohexyl isocyanide, arising from protonation of the negatively charged methylidyne carbon; major species at pH 7.3. It is a conjugate acid of cyclohexyl isocyanide. It is also related to or classified as organic cation.
The molecule <smiles>CC\C=C/CCOC(=O)CC(C)C</smiles> is A 3-hexenyl isovalerate in which the double bond adopts cis-configuration. It has the role of insect attractant. It has the role of volatile oil component. It is also related to or classified as 3-hexenyl isovalerate .
The molecule <smiles>C1=C(C=C2C(=C1O)C(=O)C3=CC(=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O</smiles> is a xanthone glycoside that is norathyriol attached to a beta-D-glucopyranosyl residue at position 6 via a glycosidic linkage. It has a role as a plant metabolite. It is a polyphenol, a beta-D-glucoside, a monosaccharide derivative and a xanthone glycoside. It derives from a norathyriol.