mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CC(=C)[C@@H](CCC(=O)C)CC(=O)[O-]</smiles> is an optically active form of 3-isopropenyl-6-oxoheptanoate having (3S)-configuration. It derives from a (4R,7S)-7-hydroxy-4-isopropenyl-7-methyloxepan-2-one and a (4S,7R)-7-hydroxy-4-isopropenyl-7-methyloxepan-2-one. It is a conjugate base of a (3S)-3-isopropenyl-6-oxoheptanoic acid. It is an enantiomer of a (3R)-3-isopropenyl-6-oxoheptanoate.
The molecule <smiles>CC(=CCC1=C2C(=C(C=C1O)O)C(=O)C[C@H](O2)C3=C(C=CC(=C3)C(C)(C)C=C)O)C</smiles> is a trihydroxyflavanone that is (2S)-flavanone substituted by hydroxy groups at positions 5, 7 and 2', a prenyl group at position 8 and a dimethylallyl group at position 5'. Isolated from Dalea boliviana, it exhibits inhibitory activity against tyrosinase. It has a role as an EC 1.14.18.1 (tyrosinase) inhibitor and a plant metabolite.
The molecule <smiles>C1=CC=C(C=C1)CC(CC(=O)[O-])C(=O)[O-]</smiles> is a dicarboxylic acid dianion that is the conjugate base of 2-benzylsuccinic acid. It has a role as a bacterial xenobiotic metabolite. It derives from a succinate(2-). It is a conjugate base of a 2-benzylsuccinic acid.
The molecule <smiles>C(CCCCCCC(=O)O)CCCCCCO</smiles> is an omega-hydroxy-long-chain fatty acid that is myristic (tetradecanoic) acid substituted at position 14 by a hydroxy group. It derives from a tetradecanoic acid. It is a conjugate acid of a 14-hydroxymyristate.
The molecule <smiles>C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@](C3)(C(=C)C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)(C)C(=O)O</smiles> is a beta-D-glucoside resulting from the formal condensation the tertiary allylic hydroxy group of steviol with beta-D-glucopyranose. It is a beta-D-glucoside, a monocarboxylic acid, a tetracyclic diterpenoid, a bridged compound, an ent-kaurane diterpenoid and a diterpene glycoside. It derives from a steviol. It is a conjugate acid of a steviolmonoside(1-).
The molecule <smiles>CC(=O)CC(=O)CCC(=O)O</smiles> is a dioxo monocarboxylic acid that is heptanoic acid in which oxo groups replace the hydrogens at positions 4 and 6. It is an abnormal metabolite of the tyrosine metabolic pathway and a marker for type 1 tyrosinaemia. It has a role as a human metabolite. It is a beta-diketone and a dioxo monocarboxylic acid.
The molecule <smiles>CC(C)[C@@H](C(=O)OCC(CO)OCN1C=NC2=C1N=C(NC2=O)N)N</smiles> is the L-valinyl ester of ganciclovir, into which it is rapidly converted by intestinal and hepatic esterases. It is a synthetic analogue of 2'-deoxyguanosine. It has a role as a prodrug and an antiviral drug. It is a member of purines and a L-valyl ester. It derives from a guanine and a ganciclovir.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)O[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O[C@@]1(C[C@@H]([C@H]([C@@H](O1)[C@@H]([C@@H](CO)O)O)NC(=O)CO)O)C(=O)O)O)O)O)NC(=O)C)O)O[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O)O)O)NC(=O)C)O)O)O)NC(=O)C)O</smiles> is an amino oligosaccharide that is a branched pentadecasaccharide derivative comprising N-glycoloylneuraminic acid, D-galactose, N-acetyl-D-glucosamine and D-mannoseD residues linked as shown. It constitutes the N-glycan moiety in bovine thyroglobulin. It is an amino oligosaccharide, a glucosamine oligosaccharide and a N-glycan derivative.
The molecule <smiles>C([C@H](COP(=O)([O-])OC[C@@H](C(=O)[O-])[NH3+])O)O</smiles> is a glycerol 1-phosphoserine(1-) in which the glycero portion has R-configuration and the serine moiety has L-configuration. It is a glycerol 1-phosphoserine(1-) and a sn-glycerophosphodiester(1-). It is a conjugate base of a sn-glycero-3-phosphoserine.
The molecule <smiles>CC1=C(OC2=CC(=C(C=C12)O)OC)C3=CC=C(C=C3)O</smiles> is a member of 1-benzofurans, an aromatic ether and a polyphenol. It has a role as a metabolite, an anti-inflammatory agent and a plant metabolite.
The molecule <smiles>CC(=O)C12N\C(=C/C3=NC(C[C@]4(C)N=C(CC5=NC1=C(CC([O-])=O)[C@@]5(C)CCC([O-])=O)C(CCC([O-])=O)=C4CC([O-])=O)=C(CCC([O-])=O)[C@]3(C)CC([O-])=O)[C@@H](CCC([O-])=O)[C@]2(C)CC([O-])=O</smiles> is octacarboxylate anion of precorrin-5. It is also related to or classified as precorrin carboxylic acid anion.
The molecule <smiles>CC1C23C4=C([C@@](C(=N4)/C=C\\5/C(=C([C@@]([N-]5)(CC6=C([C@](C(=N6)/C=C(\\[N-]2)/[C@H]([C@@]3(CC(=O)O1)C)CCC(=O)[O-])(C)CC(=O)[O-])CCC(=O)[O-])C)CC(=O)[O-])CCC(=O)[O-])(C)CCC(=O)[O-])CC(=O)[O-].[Co]</smiles> is a precorrin carboxylic acid anion obtained by deprotonation of the carboxy groups of cobalt-precorrin-5A; major species at pH 7.3. It is a conjugate base of a cobalt-precorrin-5A.
The molecule <smiles>C[C@@H]1[C@H](C[C@@H]([C@H](O1)OC2[C@@H]([C@H](C([C@@H]([C@@H]2O)O)O)O)O)N)N=C(C(=O)O)N</smiles> is an amino cyclitol glycoside that is isolated from Streptomyces kasugaensis and exhibits antibiotic and fungicidal properties. It has a role as a bacterial metabolite, a protein synthesis inhibitor and an antifungal agrochemical. It is an amino cyclitol glycoside, an aminoglycoside antibiotic, a monosaccharide derivative, a carboxamidine and an antibiotic fungicide.
The molecule <smiles>C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O)O)O)NC(=O)NC2=O</smiles> is a purine ribonucleoside 5'-diphosphate having xanthosine as the nucleobase. It has a role as an Escherichia coli metabolite. It is a xanthosine 5'-phosphate and a purine ribonucleoside 5'-diphosphate. It is a conjugate acid of a XDP(3-).
The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)CO[C@@H]2O[C@H]([C@@H](O)[C@@H](O)[C@@H]2O)C</smiles> is an alpha-L-Fucp-(1->6)-D-Glcp in which the carbon bearing the anomeric hydroxy group has alpha configuration. Its functional parent is alpha-D-glucose. Its functional parent is alpha-L-fucose. It is also related to or classified as alpha-L-Fucp-(1->6)-D-Glcp .
The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O[C@@H]3[C@H]([C@H](O[C@@H]([C@@H]3O)CO)O[C@H]4[C@H]([C@H](O[C@H]([C@@H]4O[C@H]5[C@H]([C@@H]([C@@H]([C@@H](O5)C)O)O)O)O[C@@H]6[C@H](O[C@H]([C@@H]([C@H]6O)NC(=O)C)O)CO)CO)O)NC(=O)C)CO)O)O)O)O)O</smiles> is a branched amino hexasaccharide in which an alpha-L-fucosyl-(1->2)-beta-D-galactosyl-(1->3)-N-acetyl-alpha-D-galactosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosamine linear pentasaccharide carries at the galactose residue proximal to the reducing end a second alpha-L-fucosyl residue via a (1->2) linkage. It is an amino sugar and an amino hexasaccharide.
The molecule <smiles>[H][C@@]1(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)C(=O)c2ccc(O)cc2O[C@]1([H])c1ccc(O)c(O)c1</smiles> is A flavanone glycoside that consists of fustin attached to a beta-D-galactosyl moiety at position 3 via a glycosidic linkage. Its functional parent is fustin. It is also related to or classified as 4'-hydroxyflavanones . It is also related to or classified as beta-D-galactoside . It is also related to or classified as trihydroxyflavanone, 3'-hydroxyflavanones, monosaccharide derivative, flavanone glycoside.
The molecule <smiles>S1C(=NC(=C1)C(=O)OC)C(NC(=O)C(NC(C=C)(C)C)CC)C(CC)C</smiles> is Viridisamide A. It is also related to or classified as aromatic carboxylic acid, thiazoles.
The molecule <smiles>CC1CCCCC1</smiles> is A cycloalkane that is cyclohexane substituted by a single methyl group. It has the role of aprotic solvent. It has the role of plant metabolite. It has the role of human metabolite.  It is also related to or classified as cycloalkane . It is also related to or classified as volatile organic compound.
The molecule <smiles>[C@H]1([C@H]([C@H]([C@@H]([C@H](O1)C)NC([H])=O)O)O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)C)NC([H])=O)O)O)O[C@@H]3[C@@H]([C@H](O[C@@H]([C@H]3NC([H])=O)C)OCCCCCC(OC)=O)O</smiles> is A glycoside that consists of three N-formyl-alpha-D-perosamine residues linked sequentially (1->2) and (1->3) and linked at the reducing end glycosidically to a 5-(methoxycarbonyl)pentyl group. Its functional parent is alpha-D-Rhap4NFo-(1->2)-alpha-D-Rhap4NFo-(1->3)-alpha-D-Rhap4NFo. It is also related to or classified as glycoside . It is also related to or classified as methyl ester . It is also related to or classified as trisaccharide derivative.
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=C(ON=C3C)C)[C@@H](C)CO)C)CNC</smiles> is 1-(3,5-dimethyl-4-isoxazolyl)-3-[(3R,9R,10R)-12-[(2S)-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>O=C1C2=C(O)C(OC)=C(O)C=3C2=C(C(O)=CC3C)C([C@@]1(O)C(C(=O)C)(C)C)=O</smiles> is Sculezonone A. It is also related to or classified as ortho- and peri-fused tricyclic hydrocarbon.
The molecule <smiles>O=P([O-])([O-])OCC1OC(N2C=NC=3C(S)=NC=NC32)C(O)C1O</smiles> is the ionised form of 6-Thioinosine-5'-monophosphate (Chebi:2332). It is also related to or classified as organic molecular entity.
The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=CC=C(C=C2)C)C(O)=O</smiles> is A glucosiduronic acid that is beta-D-glucuronic acid in which the anomeric hydroxyl hydrogen is replaced by a p-tolyl group. It has the role of mouse metabolite. It has the role of rat metabolite. It is a conjugate acid of p-tolyl beta-D-glucuronide(1-). It is also related to or classified as glucosiduronic acid.
The molecule <smiles>CC(C)C[C@@H](C(=O)NC1=CC2=CC=CC=C2C(=C1)OC)N</smiles> is an L-leucine derivative that is the amide obtained by formal condensation of the carboxy group of L-leucine with the amino group of 4-methoxy-2-naphthylamine. It has a role as a chromogenic compound. It is an amino acid amide, a L-leucine derivative, an aromatic amide, a member of naphthalenes and an aromatic ether.
The molecule <smiles>FC(C(F)(F)F)C(F)(F)Oc1c(Cl)cc(NC(=O)NC(=O)c2c(F)cccc2F)c(F)c1Cl</smiles> is noviflumuron. It is also related to or classified as dichlorobenzene .  It is also related to or classified as organofluorine compound . It is also related to or classified as aromatic ether, benzoylurea insecticide.
The molecule <smiles>CC1CCC(C)CC1</smiles> is A cycloalkane that is cyclohexane substituted by a methyl group at positions 1 and 4. It has the role of plant metabolite. It has the role of human metabolite. It is also related to or classified as cycloalkane .
The molecule <smiles>C(\[C@H]1[C@@H](CC([C@@H]1C/C=C\CCCC(OC(CO)CO)=O)=O)O)=C/[C@H](CCCCC)O</smiles> is A 2-monoglyceride obtained by formal condensation of the carboxy group of prostaglandin E2 with the 2-hydroxy group of glycerol. It has the role of human metabolite. Its functional parent is prostaglandin E2. It is also related to or classified as secondary allylic alcohol . It is also related to or classified as 2-monoglyceride . It is also related to or classified as prostaglandins E . It is also related to or classified as tetrol, alicyclic ketone.
The molecule <smiles>[H]C(F)(F)F</smiles> is fluoroform. It has the role of refrigerant. It is also related to or classified as fluoromethanes.
The molecule <smiles>C1CNNC1</smiles> is an azacycloalkane that is the 1,2-diaza derivative of cyclopentane. It is also related to or classified as saturated organic heteromonocyclic parent, azacycloalkane, pyrazolidines.
The molecule <smiles>O=C1C=2C(=CC(C1(OC(=O)C)C)=O)[C@H](OC(=O)/C=C/C=C/C=C/CCC)[C@]3(O[C@H](CC[C@H]3OC(=O)CCC(=O)O)C)OC2</smiles> is Decipinin A. Its functional parent is tetracarboxylic acid. It is also related to or classified as organooxygen compound.
The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=CC=C(C=C2)C)C([O-])=O</smiles> is A carbohydrate acid derivative anion resulting from the removal of a proton from the carboxy group of p-tolyl beta-D-glucuronide. It has the role of mouse metabolite. It has the role of rat metabolite. It is also related to or classified as monocarboxylic acid anion . It is also related to or classified as carbohydrate acid derivative anion.
The molecule <smiles>C/C(=C(\\CC(=O)O)/C(=O)O)/C(=O)O</smiles> is a tricarboxylic acid comprising (Z)-but-2-ene having the three carboxy groups at the 1-, 2- and 3-positions. It has a role as an Escherichia coli metabolite. It is a conjugate acid of a (Z)-but-2-ene-1,2,3-tricarboxylate.
The molecule <smiles>[Fr-]</smiles> is francide. It is also related to or classified as monoatomic monoanion . It is also related to or classified as francium molecular entity.
The molecule <smiles>C(CCC)(=O)NCCCCN</smiles> is N-butyrylputrescine. Its functional parent is putrescine. It is also related to or classified as secondary carboxamide . It is also related to or classified as primary amino compound.
The molecule <smiles>[C@](=C(\C(=C\C=C\C(=C\C=C\C=C(\C=C\C=C(\C=C\[C@@]12[C@@](C[C@H](CC1(C)C)O)(O2)C)/C)/C)\C)\C)[H])=C3C(C[C@H](O)C[C@@]3(C)O)(C)C</smiles> is A neoxanthin in which all of the double bonds have trans geometry. It has the role of biological pigment. It has the role of plant metabolite. It is also related to or classified as neoxanthin .
The molecule <smiles>O=C(O)[C@@H](N)C[N+]([O-])=NO</smiles> is L-alanosine. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>O[C@@H](C/C=C\CCCCC)\C=C\CCCCCCC(O)=O</smiles> is 10S-HODE. It is also related to or classified as hydroxy fatty acid, polyunsaturated fatty acid.
The molecule <smiles>[C@H]1([C@H]([C@H]([C@@H]([C@H](O1)C)NC([H])=O)O)O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)C)NC([H])=O)O)O)O[C@@H]3[C@@H]([C@H](O[C@@H]([C@H]3NC([H])=O)C)O[C@@H]4[C@H](O[C@@H]([C@H]([C@@H]4O)NC([H])=O)C)OCCCCCC(OC)=O)O</smiles> is A glycoside that consists of four N-formyl-alpha-D-perosamine residues linked sequentially (1->2), (1->3) and (1->2) and linked at the reducing end glycosidically to a 5-(methoxycarbonyl)pentyl group. Its functional parent is alpha-D-Rhap4NFo-(1->2)-alpha-D-Rhap4NFo-(1->3)-alpha-D-Rhap4NFo-(1->2)-alpha-D-Rhap4NFo. It is also related to or classified as glycoside . It is also related to or classified as methyl ester . It is also related to or classified as tetrasaccharide derivative.
The molecule <smiles>C[C@@H](C(=O)[O-])OP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=C(NC3=O)N)O)O</smiles> is the trianion obtained by removal of protons from the carboxylic acid and phosphate groups of L-lactyl-2-diphospho-5'-guanosine. It is a carboxylic acid trianion and an organophosphate oxoanion. It is a conjugate base of a L-lactyl-2-diphospho-5'-guanosine.
The molecule <smiles>O=C1O[C@](C(=O)OC)(CC2=C(O)C(=C(OC)C=C2)CC=C(C)C)C(=C1O)C3=CC=C(O)C=C3</smiles> is Terrephenol B. It is also related to or classified as phenols . It is also related to or classified as methoxybenzenes.
The molecule <smiles>NCC(O)CCC(N)C(O)=O</smiles> is A hydroxylysine that is lysine substituted by a hydroxy group at position 5. It is a conjugate acid of 5-hydroxylysinate. It is also related to or classified as hydroxylysine.
The molecule <smiles>CCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC/C=C\\CCCCCC</smiles> is a 1,2-diacyl-sn-glycerol with myristoyl and palmitoleoyl as 1- and 2-acyl groups respectively. It has a role as a mouse metabolite. It is a 1,2-diacyl-sn-glycerol and a tetradecanoate ester. It derives from a palmitoleic acid.
The molecule <smiles>O[C@@H]1COC(OC[C@H]2OC(Oc3c(oc4ccccc4c3=O)-c3ccccc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O</smiles> is A glycosyloxyflavone that consists of flavonol attached to a D-xylosyl-D-glucosyl residue at position 3 via a glycosidic linkage. Its functional parent is flavonol. It is also related to or classified as xylosylglucoside . It is also related to or classified as glycosyloxyflavone . It is also related to or classified as disaccharide derivative.
The molecule <smiles>O=C1C2=C(O)C3=C(C4=C(O)C(=C(C)C=C4[C@@H](C3)O)C(=O)O)C(=C2C(=O)C=5C1=C(O)C=C(O)C5)O</smiles> is Pradimicin Q. It is also related to or classified as quinone . It is also related to or classified as tetracenes.
The molecule <smiles>O=S(=O)(N1CCC[NH2+]CC1)C1=CC=CC2=C1C=CN=C2</smiles> is A secondary ammonium ion that is the conjugate acid of fasudil arising from the protonation of the diazepane ring; major species at pH 7.3. It is a conjugate acid of fasudil. It is also related to or classified as secondary ammonium ion .
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@H](C)CO)C)CN(C)C(=O)C4CCCCC4</smiles> is N-[(3R,9R,10S)-9-[[[cyclohexyl(oxo)methyl]-methylamino]methyl]-12-[(2R)-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-pyridinecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(C)C(C)C(C)C</smiles> is an alkane that is pentane substituted by a methyl group at positions 2,3 and 4. It is a constituent of gasoline. It has the role of nephrotoxic agent. It has the role of mammalian metabolite.  It is also related to or classified as alkane . It is also related to or classified as volatile organic compound.
The molecule <smiles>O(P(OP(O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)NC(=O)C)([O-])=O)([O-])=O)C/C=C(/C)\CC/C=C(/C)\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)/C)/C)/C)/C)/C)/C</smiles> is an organophosphate oxoanion obtained by deprotonation of both free diphosphate OH groups of alpha-D-mannosyl-(1->3)-alpha-D-mannosyl-(1->3)-alpha-D-mannosyl-(1->3)-N-acetyl-alpha-D-glucosaminyl-1-diphospho-ditrans,polycis-undecaprenol; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>C([C@@H]([C@@H](CO)O)O)C(=O)CO</smiles> is a deoxyketohexose that is keto-D-fructose that is lacking the hydroxy group at position 3. A metabolite of 3-deoxyglucosone, a dicarbonyl sugar synthesised through the Maillard reaction. It is a hexanone, an alpha-hydroxy ketone, a deoxyketohexose and a beta-hydroxy ketone.
The molecule <smiles>O=C1N2C(N=C3[C@]1(OC)C=CC=CO3)=C(NC([C@@H]2CC4=CC=CC=C4)=O)C(C)C</smiles> is Oxepinamide G. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C(=O)(C([NH3+])CCC(C[NH3+])O)[O-]</smiles> is an alpha-amino-acid cation obtained by deprotonation of the carboxy group and protonation of the two amino groups of 5-hydroxylysine. It is a conjugate acid of 5-hydroxylysine. It is also related to or classified as alpha-amino-acid cation.
The molecule <smiles>C([C@H](C(=O)O)O)O</smiles> is the D-enantiomer of glyceric acid. It is a conjugate acid of a D-glycerate. It is an enantiomer of a L-glyceric acid.
The molecule <smiles>CC1=CC2=C(C=CC=C2N1C3=NC=4CCOCC4/C(=N/CC5=CC=CC=C5)/N3)C(=N)O</smiles> is CB-5083. It has the role of inhibitor. It is also related to or classified as organic molecular entity.
The molecule <smiles>OC=1C=C(/C=C/C(=O)NC=2C(=CC=CC2)C(O)=O)C=CC1O</smiles> is Avenanthramide 1c. It is also related to or classified as alkaloid . It is also related to or classified as benzamides.
The molecule <smiles>CCCN(C)C[C@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCCN(C)C)O[C@H](CCCCO1)C)[C@H](C)CO)C</smiles> is 4-(dimethylamino)-N-[(3S,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)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>O(P(OP(O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)NC(=O)C)([O-])=O)([O-])=O)C/C=C(/C)\CC/C=C(/C)\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)/C)/C)/C)/C)/C)/C</smiles> is an organophosphate oxoanion obtained by deprotonation of the diphosphate OH groups of alpha-D-mannosyl-(1->3)-N-acetyl-alpha-D-glucosaminyl-1-diphospho-ditrans,polycis-undecaprenol. Major species at pH 7.3. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>O=C/1N[C@H](C(=O)N\C1=C/C=2C3=C(C=CC(=C3)C[C@H]4OC(C)(C)OC4(C)C)NC2C(C=C)(C)C)C</smiles> is Variecolorin D. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C(C(C)C)(=O)NCCCCN</smiles> is N-isobutyrylputrescine. Its functional parent is putrescine. It is also related to or classified as secondary carboxamide . It is also related to or classified as primary amino compound.
The molecule <smiles>O=C(O)[C@@H](N)CC=1C=CC(=CC1)OS(O)(=O)=O</smiles> is an O-sulfoamino acid that is L-tyrosine in which the phenolic hydrogen has been replaced by a sulfo group. It has the role of human metabolite. It is a conjugate acid of O(4')-sulfo-L-tyrosinate(1-). It is also related to or classified as L-tyrosine derivative, O-sulfoamino acid, aryl sulfate.
The molecule <smiles>CCCCCCCCCCCC(C)CCCC(C)C</smiles> is a branched alkane consisting of heptadecane bearing two methyl substituents at positions 2 and 6. It has a role as a fungal metabolite.
The molecule <smiles>[H][C@]12CC[C@@]3([H])[C@]4([H])CC[C@](O)(C(=O)CO)[C@@]4(C)C[C@H](O)[C@]3([H])[C@@]1(C)CC[C@@H](O)C2</smiles> is tetrahydrocortisol. It is also related to or classified as primary alpha-hydroxy ketone . 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 3alpha-hydroxy steroid . It is also related to or classified as glucocorticoid, 17alpha-hydroxy steroid, 21-hydroxy steroid, 20-oxo steroid.
The molecule <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O[C@@H]3[C@H](O)[C@@H](O)[C@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](O)O[C@@H]4CO)O[C@@H]3CO)[C@@H]2NC(C)=O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> is an amino pentasaccharide comprising alpha-N-acetylneuraminyl, beta-D-galactosyl, N-acetyl-beta-D-glucosaminyl, beta-D-galactosyl and beta-D-glucose residues linked sequentially (2->3), (1->3), (1->4) and (1->4). It is also related to or classified as glucosamine oligosaccharide, neuraminic acids, amino pentasaccharide.
The molecule <smiles>O=C(CCC/C=C\C/C=C\C/C=C\C/C=C\[C@H](CCCC)O)[O-]</smiles> is A 16-HETE(1-) that is the conjugate base of 16(S)-HETE, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as 16-HETE(1-) .
The molecule <smiles>CO[C@H]1[C@@H](C[C@@H]2CN3CCc4c([nH]c5ccccc45)[C@H]3C[C@@H]2[C@@H]1C(=O)OC)OC(=O)c1cc(OC)c(OC)c(OC)c1</smiles> is deserpidine. It is also related to or classified as methyl ester . It is also related to or classified as yohimban alkaloid, benzoate ester, organic heteropentacyclic compound, alkaloid ester.
The molecule <smiles>O=C1C(OC)=C(NC(C(O)CC(=O)O)CO)CC(C1)(O)CO</smiles> is Mycosporine hydroxyglutamicol. Its functional parent is gamma-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C=1(C2=C(NC1CC=3NC(C(=O)[H])=C(C)C3CC)/C(=C/4\N=C(C[C@@]5(C(C)=C(C=C)C(=O)N5)[H])[C@@H](C)[C@@H]4CCC(=O)O)/[C@@H](C(=O)OC)C2=O)C</smiles> is published in: Muhlecker W, Krautler, B, Moser D, Matile P and Hortensteiner S (2000) Breakdown of Chlorophyll: A Fluorescent Chlorophyll Catabolite from Sweet Pepper (Capsicum annuum). Helv. Chem. Acta. 83(1):278-286. It is also related to or classified as primary fluorescent chlorophyll catabolite .