mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>[C@H]1([C@H]([C@H](O)[C@H]([C@@H](O[C@H]2[C@H](O)[C@H]([C@@H](O[C@@H]2C(O)=O)O[C@@H]3[C@H](O[C@H](O[C@H]4[C@H](O)[C@H]([C@@H](O[C@@H]4C(O)=O)O[C@@H]5[C@H](O[C@H](O[C@H]6[C@H](O)[C@H]([C@@H](O[C@@H]6C(O)=O)O[C@@H]7[C@H](O[C@H](O[C@H]8[C@H](O)[C@H](C(O[C@@H]8C(O)=O)OC=9C=CC(=CC9)[N+]([O-])=O)O)[C@@H]([C@H]7O)NS(O)(=O)=O)CO)OS(O)(=O)=O)[C@@H]([C@H]5O)NS(O)(=O)=O)CO)OS(O)(=O)=O)[C@@H]([C@H]3O)NS(O)(=O)=O)CO)O)O1)NS(O)(=O)=O)O)CO</smiles> is an amino octasaccharide comprising four D-GlcNS residues, two D-GlcA(2S) residues and two D-GlcA residues (with one at the reducing end joined to 4-nitrophenol via a glycosidic linkage). It is also related to or classified as oligosaccharide sulfate, carbohydrate acid derivative, amino octasaccharide.
The molecule <smiles>CC[C@H]1NC(=O)[C@@]2(C)CSC(=N2)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](Cc2ccccc2)OC(=O)[C@H](C)[C@@H](C)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H]2CSC1=N2)[C@@H](C)O</smiles> is Grassypeptolide E. It has the role of metabolite. It is also related to or classified as cyclodepsipeptide .
The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](O[C@@H]([C@H]2O)CO)OP(=O)([O-])OP(=O)([O-])OC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(\\C)/CCC=C(C)C)NC(=O)C)O)O)O</smiles> is an organophosphate oxoanion obtained by deprotonation of the diphosphate OH groups of alpha-L-Rhap-(1->3)-alpha-D-GlcpNAc-1-diphospho-trans,octacis-decaprenol; major species at pH 7.3. It is a conjugate base of an alpha-L-Rhap-(1->3)-alpha-D-GlcpNAc-1-diphospho-trans,octacis-decaprenol.
The molecule <smiles>O=C1N2[C@@H](C(=O)N[C@H]1CC3=CC=CC=C3)CCCC2</smiles> is (3S,9aR)-3-benzyl-3,6,7,8,9,9a-hexahydro-2H-pyrido[1,2-a]pyrazine-1,4-dione. It is also related to or classified as organic heterobicyclic compound, organonitrogen heterocyclic compound.
The molecule <smiles>CC[C@H]1NC(=O)[C@@]2(C)CSC(=N2)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](Cc2ccccc2)OC(=O)[C@H](C)[C@@H](C)NC(=O)[C@H](NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H]2CSC1=N2)[C@@H](C)O</smiles> is Grassypeptolide D. It has the role of metabolite. It is also related to or classified as cyclodepsipeptide .
The molecule <smiles>C[C@]1(O)c2[nH]c(Cc3[nH]c(\C=C4/N=C(/C=C5\N[C@]11OC(=O)C[C@@]1(C)[C@@H]5CCC([O-])=O)[C@@](C)(CC([O-])=O)[C@@H]4CCC([O-])=O)c(CC([O-])=O)c3CCC([O-])=O)c(CCC([O-])=O)c2CC([O-])=O</smiles> is heptacarboxylate anion of precorrin-3B. It is also related to or classified as precorrin carboxylic acid anion.
The molecule <smiles>CC1=CSC(=C1N(C(C)COC)C(=O)CS(=O)(=O)O)C</smiles> is an organosulfonic acid that is 2-oxoethanesulfonic acid substituted by a (2,4-dimethylthiophen-3-yl)(1-methoxypropan-2-yl)amino group at position 2. It has a role as a marine xenobiotic metabolite. It is a member of thiophenes, an organosulfonic acid, an ether and an aromatic amide.
The molecule <smiles>CC(=C)C(=O)OC1=CC=C(C=C1)C(C)(C)C2=CC=C(C=C2)OC(=O)C(=C)C</smiles> is a bisphenol that is bisphenol A condensed with two molecules of methacrylic acid. It has a role as a metabolite. It is a bisphenol and an enoate ester. It derives from a bisphenol A and a methacrylic acid.
The molecule <smiles>C(=O)(OC)CCCCCCCCCCCCCCCCC</smiles> is Methyl stearate. It has the role of metabolite. It is also related to or classified as fatty acid methyl ester . It is also related to or classified as octadecanoate ester .
The molecule <smiles>C=12OC(C(C1C=C(C=C2OC)/C=C/C(O)=O)CO)C3=CC(=C(C=C3)O)OC</smiles> is A guaiacyl lignin that is found in Arabidopsis thaliana. It has the role of plant metabolite. Its functional parent is trans-ferulic acid. Its functional parent is coniferol. It is also related to or classified as guaiacols . It is also related to or classified as primary alcohol . It is also related to or classified as 1-benzofurans, guaiacyl lignin, alpha,beta-unsaturated monocarboxylic acid.
The molecule <smiles>O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)C(=O)C(O)=O</smiles> is A ketoaldonic acid phosphate that is the 6-phospho derivative of 2-dehydro-D-gluconic acid. It has the role of mouse metabolite. Its functional parent is 2-dehydro-D-gluconic acid. It is a conjugate acid of 6-phospho-2-dehydro-D-gluconate(1-). It is also related to or classified as ketoaldonic acid phosphate.
The molecule <smiles>C(CCN=C(N)N)CN=C(N)N</smiles> is a guanidine derivative consisting of butane having guanidino groups at the 1- and 4-positions. It is a conjugate base of a 1,4-diguanidiniumylbutane. It derives from a hydride of a butane.
The molecule <smiles>[C@H]1([C@H]([C@H](O)[C@H]([C@@H](O[C@H]2[C@H](O)[C@H]([C@@H](O[C@@H]2C(O)=O)O[C@@H]3[C@H](O[C@H](O[C@H]4[C@H](O)[C@H]([C@@H](O[C@@H]4C(O)=O)O[C@@H]5[C@H](O[C@H](O[C@H]6[C@H](O)[C@H]([C@@H](O[C@@H]6C(O)=O)O[C@@H]7[C@H](O[C@H](O[C@H]8[C@H](O)[C@H](C(O[C@@H]8C(O)=O)OC=9C=CC(=CC9)[N+]([O-])=O)O)[C@@H]([C@H]7O)NS(O)(=O)=O)COS(O)(=O)=O)OS(O)(=O)=O)[C@@H]([C@H]5O)NS(O)(=O)=O)COS(O)(=O)=O)OS(O)(=O)=O)[C@@H]([C@H]3OS(O)(=O)=O)NS(O)(=O)=O)COS(O)(=O)=O)O)O1)NS(O)(=O)=O)O)COS(O)(=O)=O</smiles> is an amino octasaccharide comprising three D-GlcNS(6S) residues, one D-GlcNS(6S) residue, two D-GlcA(2S) residues and two D-GlcA residues (with one at the reducing end joined to 4-nitrophenol via a glycosidic linkage). It is also related to or classified as oligosaccharide sulfate, carbohydrate acid derivative, amino octasaccharide.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC</smiles> is Methyl palmitate. It has the role of metabolite. It is also related to or classified as fatty acid methyl ester .
The molecule <smiles>COC1=C(C=CC(=C1)[C@H]([C@H](CO)O)O)O</smiles> is the (-)-(7R,8S)-stereoisomer of guaiacylglycerol. It has been isolated from the stems of Sinocalamus affinis. It has a role as a plant metabolite.
The molecule <smiles>[H][C@@]12C[C@]3(C)OC(=O)[C@@](O)([C@@H]3C)[C@]1(O)C(=O)C(C)=C2</smiles> is Acremostrictin, rel-. It has the role of metabolite. It is also related to or classified as gamma-lactone .
The molecule <smiles>C[NH2+]CCOP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O</smiles> is conjugate base of CDP-N-methylethanolamine having a dianionic diphosphate group and a protonated secondary amino group. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>CC1=C(N=CN1)CSCCNC(=NC)NC#N</smiles> is a member of the class of guanidines that consists of guanidine carrying a methyl substituent at position 1, a cyano group at position 2 and a 2-{[(5-methyl-1H-imidazol-4-yl)methyl]sulfanyl}ethyl group at position 3. It is a H2-receptor antagonist that inhibits the production of acid in stomach. It has a role as a H2-receptor antagonist, a P450 inhibitor, an anti-ulcer drug, an analgesic and an adjuvant. It is a member of guanidines, a member of imidazoles, an aliphatic sulfide and a nitrile.
The molecule <smiles>C[NH+]1[C@H]2CC[C@@H]1C[C@H](O)C2</smiles> is conjugate acid of tropine arising from protonation of the tertiary amino group. It is a conjugate acid of tropine. It is also related to or classified as ammonium ion derivative.
The molecule <smiles>[H][C@@]12C[C@@H](C(C)=O)[C@@]34C[C@]1([H])[C@@](OC)(C(=O)O2)C(O)=C3C(=O)c1c(O)cc(OC)c(O)c1C4=O</smiles> is JBIR-85. It has the role of metabolite. It is also related to or classified as anthraquinone.
The molecule <smiles>COc1cc(\C=C\C(O)=O)ccc1O</smiles> is A ferulic acid consisting of trans-cinnamic acid bearing methoxy and hydroxy substituents at positions 3 and 4 respectively on the phenyl ring. It has the role of antioxidant. It has the role of MALDI matrix material. It has the role of anti-inflammatory agent. It has the role of apoptosis inhibitor. It has the role of plant metabolite. It has the role of cardioprotective agent. It is a conjugate acid of trans-ferulate. It is also related to or classified as ferulic acid .
The molecule <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@@H](C)CO)C)CN(C)CC3=CC=C(C=C3)OC</smiles> is 1-[(3S,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-propan-2-ylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC1=NC(=C(N(C1=[OH+])O)CC2=CNC3=C(C=CC=C23)CC=C(C)C)OC.CC1=NC(=C(N(C1=[OH+])O)CC2=CNC3=C(C=CC=C23)CC=C(C)C)OC.CC1=NC(=C(N(C1=[OH+])O)CC2=CNC3=C(C=CC=C23)CC=C(C)C)OC.[Fe]</smiles> is an iron(III) hydroxamate based pigment isolated from Aspergillus terreus and later found in Aspergillus fumigatus. It has a role as a metabolite. It is an iron(III) hydroxamate, a member of pyrazines and a member of indoles.
The molecule <smiles>OC1O[C@@H]([C@H](O[C@@H]2OC(=C[C@H](O)[C@H]2O)C([O-])=O)[C@H](O)[C@H]1O)C([O-])=O</smiles> is dianion of 4-(4-deoxy-beta-D-gluc-4-enosyluronic acid)-D-galacturonic acid arising from deprotonation of both carboxy groups. It is also related to or classified as dicarboxylic acid dianion . It is also related to or classified as carbohydrate acid anion.
The molecule <smiles>[H][C@]12O[C@H](C\C=C/C=C/[C@H](O)C\C=C\C=C/C(=O)O[C@H](C)CCC\C=C\1)C[C@@H](O)[C@H]2O</smiles> is 13,17-Epoxy-16-hydroxy macrolactin A. It has the role of metabolite. It is also related to or classified as macrolide .
The molecule <smiles>CC1=CCC(CC1)C(C)C</smiles> is a monoterpene that is cyclohexene carrying methyl and isopropyl substituents at positions 1 and 4 respectively. It is a monoterpene and a cycloalkene. It derives from a hydride of a p-menthane.
The molecule <smiles>C1(C)(C)C(\C=C\C(=C\C=C\C(=C\CO)\C)\C)=C(C)C=CC1</smiles> is A retinoid derived from 3,4-desaturation of the beta-ionone ring of all-trans-retinol. It has the role of mouse metabolite. It has the role of human xenobiotic metabolite. It has the role of marine xenobiotic metabolite. Its functional parent is all-trans-retinol.  It is also related to or classified as retinoid . It is also related to or classified as vitamin A.
The molecule <smiles>[H][C@]12CCC[C@@H](C)OC(=O)\C=C/C=C/C[C@H](O)\C=C\C=C/C[C@H](O)C[C@@H](O)\C=C\[C@]1([H])O2</smiles> is 18,19-Epoxy macrolactin A. It has the role of metabolite. It is also related to or classified as macrolide .
The molecule <smiles>[H][C@@](CCC([O-])=O)(NC(=O)CC[C@]([H])(NC(=O)[C@H](C)OP([O-])(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)CN1c2cc(O)ccc2Cc2c1[nH]c(=O)[nH]c2=O)C([O-])=O)C([O-])=O</smiles> is tetraanion of 1,5-dihydrocoenzyme F420 arising from deprotonation of acidic OH groups from carboxylic acid and phosphate functions. It is also related to or classified as tricarboxylic acid anion.
The molecule <smiles>CCCC[C@H](C)/C=C(\\C)/C(=O)O[C@@H]1CC[C@@H]([C@@]2(C1=CC(=O)[C@@H](C2)C(=C)C=O)C)C(=O)O</smiles> is an eremophilane sesquiterpenoid with anti-HIV-1 activity. It is isolated from Xylaria sp. MF6254. It has a role as a metabolite and a HIV-1 integrase inhibitor. It is a carboxylic ester, an enone, a cyclic ketone, an eremophilane sesquiterpenoid, an enal and a dioxo monocarboxylic acid.
The molecule <smiles>OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)[n+]1cccc(c1)C([O-])=O</smiles> is conjugate base of D-ribosylnicotinic acid. It has the role of human metabolite. It is also related to or classified as ammonium betaine.
The molecule <smiles>[H][C@]12C[C@@H](O)C\C=C/C=C/[C@@H](O)C\C=C\C=C/C(=O)O[C@H](C)CCC\C=C\[C@]([H])(O1)[C@@H]2O</smiles> is 15,17-Epoxy-16-hydroxy macrolactin A. It has the role of metabolite. It is also related to or classified as macrolide .
The molecule <smiles>C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(N)[O-])O)O)N</smiles> is conjugate base of adenosine 5'-phosphoramidate; major species at pH 7.3. It is a conjugate base of an adenosine 5'-phosphoramidate.
The molecule <smiles>[H][C@@]12[C@H](OC(C)=O)[C@@]3(C)O[C@]4([C@@H](OC(C)=O)[C@@H](C)C[C@@]4([H])[C@@]1(O)[C@H](C)[C@H](OC(=O)c1ccccc1)[C@](OC(C)=O)([C@@H]2OC(C)=O)C(C)=C)[C@@H]3OC(=O)c1ccccc1</smiles> is trigochinin E. It has the role of metabolite. It is also related to or classified as diterpenoid .
The molecule <smiles>CC(C)OC1=CC=CC(=C1)C2=NC3=CC=CC=C3C(=C2)C(=O)NC4=CC=NC=C4</smiles> is a member of the class of quinolines that is the amide obtained from formal condensation of the carboxy group of 2-(2-isopropyloxyphenyl)quinoline-4-carboxylic acid with the amino group of 4-aminopyridine. It is a member of quinolines, an aromatic amide, a monocarboxylic acid amide, an aromatic ether and a member of pyridines.
The molecule <smiles>[H][C@@]12[C@H](OC(C)=O)[C@@]3(C)O[C@]4([C@@H](OC(C)=O)[C@@H](C)C[C@@]4([H])[C@@]1(O)[C@H](C)[C@H](OC(C)=O)[C@](OC(=O)c1ccccc1)([C@@H]2OC(C)=O)C(C)=C)[C@@H]3OC(=O)c1ccccc1</smiles> is trigochinin B. It has the role of metabolite. It is also related to or classified as diterpenoid .
The molecule <smiles>Cc1cc(O)cc(O)c1C(=O)Oc1cc(C)c(C([O-])=O)c(O)c1</smiles> is conjugate base of o-orsellinate depside. It is also related to or classified as hydroxy monocarboxylic acid anion.
The molecule <smiles>C1=CC=C(C=C1)C(=O)N2C=NC(=C2N)C#N</smiles> is an aminoimidazole that is 5-amino-1H-imidazole which is substituted at positions 1 and 4 by benzoyl and cyano groups, respectively. It is an aminoimidazole, a nitrile, a primary amino compound and a N-acylimidazole.
The molecule <smiles>O=C1NC2=C(C(=O)C[C@H]3[C@]1([C@@]4([C@](O)(C5=CC(=O)[C@@H]6O[C@]5(OC6(C)C)CC4)CC3)C)C)C=C7C[C@H]8C(C7=C2)=CC(OC8(C)C)(C)C</smiles> is Shearinine I. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>[H][C@@]12CCC3=C[C@](C)(CC[C@]3(O)[C@@]1(C)[C@@H](O)CCC2(C)C)C=C</smiles> is sandaracopimaradiene-1alpha,9alpha-diol. It has the role of metabolite. It is also related to or classified as diol . It is also related to or classified as tricyclic diterpenoid.
The molecule <smiles>C/C=C/C1=CC2=CC(=O)[C@@](C(=O)[C@]2(CO1)O)(C)OC(=O)C3=C(C=C(C=C3C)O)O</smiles> is an azaphilone that is 1H-isochromene-6,8(7H,8aH)-dione substituted by a prop-1-en-1-yl group at position 3, a hydroxy group at position 8a, a methyl group at position 7 and a (2,4-dihydroxy-6-methylbenzoyl)oxy group at position 7. It has been isolated from Penicillium purpurogenum. It has a role as a Penicillium metabolite. It is an azaphilone, a benzoate ester, an enone, a member of isochromenes, a polyketide and a tertiary alpha-hydroxy ketone. It derives from an o-orsellinic acid.
The molecule <smiles>C=CCN=C=S</smiles> is an isothiocyanate with the formula CH2=CHCH2N=C=S. A colorless oil with boiling point 152℃, it is responsible for the pungent taste of mustard, horseradish, and wasabi. It has a role as a lachrymator, a metabolite, an antimicrobial agent, an apoptosis inducer and an antineoplastic agent.
The molecule <smiles>[H][C@@]12CCc3cc(C)c(O)cc3C=C1CC[C@H](O)C2(C)C</smiles> is 1,2-dihydroheudelotinol. It has the role of metabolite. It is also related to or classified as hydroxytoluene .
The molecule <smiles>O1[C@H](O[C@H]2[C@H](O[C@@H]3O[C@H](CO)[C@H]([C@H]3O)O[C@H]4O[C@@H]([C@H](O)[C@H]([C@@H]4N)O)CN)[C@@H](O)[C@H](O)C[C@@H]2N)[C@H](N)[C@@H](O)[C@@H]([C@H]1CN)O</smiles> is Inosamycin A. It is also related to or classified as glycoside . It is also related to or classified as amino cyclitol.
The molecule <smiles>C(C(=O)O)N(CC(=O)O)CC(=O)O.[Fe]</smiles> is an iron chelate resulting from the combination of equimolar amounts of iron(3+) and nitrilotriacetate(3-). It has a role as a carcinogenic agent and a mutagen. It contains a nitrilotriacetate(3-) and an iron(3+).
The molecule <smiles>N[C@@H](CC(Cl)=C)C(O)=O</smiles> is an alpha-amino acid having a 2-chloro-2-propenyl group at the alpha-position and L-configuration. Its functional parent is pent-4-enoic acid. It is a conjugate acid of L-2-amino-4-chloropent-4-enoate. It is also related to or classified as organochlorine compound . It is also related to or classified as non-proteinogenic L-alpha-amino acid.
The molecule <smiles>[H][C@@]12CCC(=C)[C@H](CC[C@@](C)(O)C=C)[C@@]1(C)CCCC2(C)CO</smiles> is 18-hydroxymanool. It has the role of metabolite. It is also related to or classified as diterpenoid .
The molecule <smiles>C=12[N+]3=C(C=C4N5C(=CC6=[N+]7C(=CC=8N(C(C1)=C(C8CCC([O-])=O)C)[Fe-2]537)C(=C6C)CCC(=O)[O-])[C@H]([C@@]4(CC(=O)[O-])C)CCC([O-])=O)[C@H]([C@@]2(CC([O-])=O)C)CCC([O-])=O</smiles> is the x-ref from CHEBI:132253 to MetaCyc CPD-17068 is wrong. It is also related to or classified as cyclic tetrapyrrole anion.
The molecule <smiles>C[C@H](CC[C@@H](C(C)(C)O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C</smiles> is an oxysterol that is cholesterol which is substituted by hydroxy groups at positions 24S and 25. It has a role as a human metabolite. It is an oxysterol, a 3beta-sterol, a 25-hydroxy steroid, a 24-hydroxy steroid and a 3beta-hydroxy-Delta(5)-steroid. It derives from a cholesterol.
The molecule <smiles>[H][C@@]1(CCc2c(C=C)c(C)c(O)cc2[C@]1(C)CCC(=O)OC)C(C)=C</smiles> is 3,4-seco-sonderianol. It has the role of metabolite. It is also related to or classified as tetralins.
The molecule <smiles>C[C@@H](C/C=C/C(C)(C)OC)[C@@H]1CC[C@]2([C@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C</smiles> is a tirucallane triterpenoid that is (13alpha,14beta,17alpha,20S,23E)-lanosta-23-ene substituted by beta-hydroxy group at position 3 and a methoxy group at position 25. It has been isolated from the stem and stem barks of Cornus walteri. It has a role as a plant metabolite. It is an ether, a tirucallane triterpenoid and a secondary alcohol.
The molecule <smiles>CC(\C=C/C(O)=O)=C\C(O)=O</smiles> is A dicarboxylic acid that is cis,cis-muconic acid in which the hydrogens at position 3 is substituted by a methyl group. Its functional parent is cis,cis-muconic acid. It is also related to or classified as polyunsaturated dicarboxylic acid.
The molecule <smiles>[H][C@]1(CCC(C)=CC1=O)[C@@](C)(O)CC\C=C(/C)C(O)C(=O)C=C(C)C</smiles> is trigohetone, (rel)-. It has the role of metabolite. It is also related to or classified as sesquiterpenoid.
The molecule <smiles>N1C=C(CCNC(CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)C2=C1C=CC(O)=C2</smiles> is an N-acylserotonin obtained by formal condensation of the carboxy group of arachidonic acid with the primary amino group of serotonin. It has the role of antioxidant. It has the role of anticonvulsant. It has the role of signalling molecule. It has the role of EC 3.5.1.99 (fatty acid amide hydrolase) inhibitor. It has the role of anti-inflammatory agent. It has the role of capsaicin receptor antagonist. It has the role of human metabolite. Its functional parent is arachidonic acid. It is also related to or classified as N-acylserotonin . It is also related to or classified as phenols .
The molecule <smiles>CCCCCC/C=C/C(C)O</smiles> is a fatty alcohol that is (3E)-dec-3-ene substituted by a hydroxy group at position 2. It has a role as a human metabolite. It is a secondary allylic alcohol, an alkenyl alcohol, a volatile organic compound and a fatty alcohol.
The molecule <smiles>[H][C@@]1(CCc2cc(C)c(O)cc2[C@]1(C)CCC(=O)OC)C(C)=C</smiles> is trigoheteric acid methyl ester, (rel)-. It has the role of metabolite. It is also related to or classified as tetralins.
The molecule <smiles>CCCCC1C(=O)N(N(C1=O)C2=CC=C(C=C2)O)C3=CC=CC=C3.O</smiles> is a hydrate obtained by combining oxyphenbutazone with one molar equivalent of water. Commonly used to treat pain, swelling and stiffness associated with arthritis and gout, it was withdrawn from the market 1984 following association with blood dyscrasis and Stevens-Johnson syndrome. It has a role as a non-steroidal anti-inflammatory drug, a non-narcotic analgesic, a gout suppressant, an antipyretic, an antimicrobial agent and an antineoplastic agent. It contains an oxyphenbutazone.
The molecule <smiles>C[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)O)N(C)C)O</smiles> is a dTDP-sugar having 3,6-dideoxy-3-dimethylamino-alpha-D-glucose (alpha-D-mycaminose) as the sugar component. It derives from a dTDP-D-glucose. It is a conjugate acid of a dTDP-alpha-D-mycaminose(1-).
The molecule <smiles>[H][C@]12O[C@@]1(C)[C@@H](O)[C@]1(O)C(=O)[C@@H](C)C[C@@]1([H])[C@]13OC4(O[C@]([H])([C@]21[H])[C@@](O4)([C@@H](OC(=O)c1ccccc1)[C@H]3C)C(C)=C)c1ccccc1</smiles> is trigoheterin E, (rel)-. It has the role of metabolite. It is also related to or classified as tertiary alpha-hydroxy ketone . It is also related to or classified as diterpenoid . It is also related to or classified as epoxide .    It is also related to or classified as ortho ester . It is also related to or classified as benzoate ester, organic heterohexacyclic compound, beta-hydroxy ketone.
The molecule <smiles>O1[C@H](O[C@H]2[C@H](O[C@@H]3O[C@H](CO)[C@H]([C@H]3O)O[C@H]4O[C@H]([C@H](O)[C@H]([C@@H]4N)O)CN)[C@@H](O)[C@H](O)C[C@@H]2N)[C@H](N)[C@@H](O)[C@@H]([C@H]1CN)O</smiles> is Inosamycin B. It is also related to or classified as glycoside . It is also related to or classified as amino cyclitol.
The molecule <smiles>C1=C(OC(=C1)O)C(=O)O</smiles> is a hydroxy monocarboxylic acid that is furan substituted by a hydroxy group at position 5 and a carboxy group at position 2 respectively. It has a role as a Saccharomyces cerevisiae metabolite. It is a member of furans and a hydroxy monocarboxylic acid.
The molecule <smiles>O1[C@H](O[C@H]2[C@@H](O)[C@H](O[C@H]3[C@H](O[C@H]4O[C@@H]([C@@H](O)[C@@H]([C@H]4N)O)CN)[C@@H](N)C[C@H]([C@@H]3O)O)O[C@@H]2CO)[C@@H](N)[C@H](O)[C@H]([C@H]1CO)O</smiles> is Inosamycin D. It is also related to or classified as glycoside . It is also related to or classified as amino cyclitol.
The molecule <smiles>[H][C@]12OC3(C)O[C@]1([C@@H](OC(=O)CCc1ccccc1)[C@@H](C)[C@]1(O3)[C@]3([H])C[C@H](C)[C@H](OC(C)=O)[C@@]3(O)[C@H](O)[C@](C)(O)[C@@H](O)[C@@]21[H])C(C)=C</smiles> is trigoheterin D, (rel)-. It has the role of metabolite. It is also related to or classified as diterpenoid .
The molecule <smiles>CCCCCCCCCCC\C=C\C(O)=O</smiles> is A 2-tetradecenoic acid having trans-configuration. It is also related to or classified as 2-tetradecenoic acid .
The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\CC(C(CCCC(=O)O)O)O</smiles> is a DHET obtained by formal dihydroxylation across the 5,6-double bond of arachidonic acid. It has a role as a mouse metabolite.
The molecule <smiles>C1=C[Se]C=C1</smiles> is a five-membered monocyclic heteroarene composed of four CH units and one selenium atom. The parent of the class of selenophenes. It is a mancude organic heteromonocyclic parent, a monocyclic heteroarene and a member of selenophenes.
The molecule <smiles>Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2nc(N)[nH]c3=O)[C@@H](O)[C@H]1O</smiles> is tetraanion of P(1),P(4)-bis(5'-guanosyl) tetraphosphate arsing from deprotonation of thefour free OH groups of the tetraphosphate. It has the role of Saccharomyces cerevisiae metabolite. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>[H][C@]12OC3(O[C@]1([C@@H](OC(C)=O)[C@@H](C)[C@]1(O3)[C@]3([H])C[C@H](C)[C@H](OC(C)=O)[C@@]3(O)[C@H](OC(=O)c3ccccc3)[C@](C)(O)[C@@H](OC(C)=O)[C@@]21[H])C(C)=C)c1ccccc1</smiles> is trigoheterin C, (rel)-. It has the role of metabolite. It is also related to or classified as diterpenoid .
The molecule <smiles>O=C1N(O)[C@H](C(=O)N[C@H]1CCCN(O)C(=O)/C=C(/CCO)\C)CCCN(O)C(=O)C</smiles> is (E)-N-[3-[(2S,5S)-5-[3-[acetyl(hydroxy)amino]propyl]-4-hydroxy-3,6-dioxopiperazin-2-yl]propyl]-N,5-dihydroxy-3-methylpent-2-enamide. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C1=NC(=C(N1[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])[O-])O)O)NC=NCC(=O)[C@@H]([C@@H](COP(=O)([O-])[O-])O)O)C(=O)N</smiles> is an organophosphate oxoanion that is the tetraanionic form of 5-[(5-phospho-1-deoxy-D-ribulos-1-ylimino)methylamino]-1-(5-phospho-beta-D-ribosyl)imidazole-4-carboxamide. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a 5-[(5-phospho-1-deoxy-D-ribulos-1-ylimino)methylamino]-1-(5-phospho-beta-D-ribosyl)imidazole-4-carboxamide.