mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>O=C1OC(C2=CN=CC=C2)=CC3=C1[C@H](O)[C@@]4(C(=C[C@H](O)[C@H]5[C@]4(CC[C@@H]6[C@@]57CO[C@@](C6(C)C)(O)CC7)C)C)O3</smiles> is 18-hydroxydecaturin B. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>O=C1NC(C(=O)N2C1(O)CCC2)C(O)C</smiles> is Soboliferamide. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>CC1=CC[C@@]23[C@H]1[C@@H]4[C@@H](CC[C@@]2(O3)C)C(=C)C(=O)O4</smiles> is an organic heterotetracyclic compound and guaianolide sesquiterpene lactone that is acrylic acid which is substituted at position 2 by a 4-hydroxy-3,8-dimethyl-1,3a,4,5,6,7-hexahydroazulen-5-yl group in which the double bond in the 7-membered ring has been epoxidised and in which the hydroxy group and the carboxy group have undergone formal condensation to give the corresponding gamma-lactone. It is found in Artemisia glabella. Arglabin-DMA HCl, the hydrochloride salt of the adduct resulting from the conjugate addition of dimethylamine to the ene-lactone moiety, has been successfully used in Khazakhstan for the treatment of breast, colon, ovarian and lung cancers. It has a role as an antineoplastic agent and a metabolite. It is an organic heterotetracyclic compound, a gamma-lactone, an epoxide and a sesquiterpene lactone.
The molecule <smiles>[NH3+]\C(=C/c1c[nH]c2ccccc12)C([O-])=O</smiles> is an amino acid zwitterion resulting from a transfer of a proton from the carboxy group to the amino group of alpha,beta-didehydrotryptophan; major species at pH 7.3. It is also related to or classified as amino-acid zwitterion.
The molecule <smiles>C(CCCCC)(=O)N[C@H](C(O)=O)O</smiles> is an N-acyl-(2S)-hydroxyglycine resulting from the formal condensation of hexanoic acid (caproic acid) with the amino group of (2S)-hydroxyglycine. Its functional parent is hexanoic acid. It is a conjugate acid of N-hexanoyl-(2S)-hydroxyglycinate. It is also related to or classified as N-acyl-(2S)-hydroxyglycine .
The molecule <smiles>OC1N=C(c2ccccc2F)c2cc(Cl)ccc2N(CCC#N)C1=O</smiles> is A 1,4-benzodiazepinone compound having a 2-cyanoethyl substituent at the 1-position, a hydroxy substituent at the 3-position, a 2-fluorophenyl group at the 5-position and a chloro substituent at the 7-position, it has general properties similar to those of diazepam and has been used for the short-term management of sleep disorders. It has the role of anticonvulsant. It has the role of sedative.  It is also related to or classified as organochlorine compound . It is also related to or classified as 1,4-benzodiazepinone.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1OC[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)O)NC(=O)C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COS(=O)(=O)O)O)O)O)O)CO)O)O</smiles> is a branched amino trisaccharide consisting of N-acetyl-beta-D-galactosamine having 6-O-sulfo-beta-D-glucopyranosyl and N-acetyl-beta-D-galactosaminyl residues attached at the 3- and 6-positions respectively. It is an oligosaccharide sulfate and an amino trisaccharide. It is a conjugate acid of a N-acetyl-beta-D-galactosaminyl-(1->6)-[6-O-sulfonato-beta-D-glucosyl-(1->3)]-N-acetyl-beta-D-galactosamine.
The molecule <smiles>C(CCCCC)(=O)N[C@H](C([O-])=O)O</smiles> is an N-acyl-(2S)-hydroxyglycinate resulting from the deprotonation of the carboxy group of N-hexanoyl-(2S)-hydroxyglycine. The major species at pH 7.3. It is also related to or classified as N-acyl-(2S)-hydroxyglycinate .
The molecule <smiles>C[C@H](OP(O)(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)Cn1c2cc(O)ccc2cc2c1nc(=O)[nH]c2=O)C(O)=O</smiles> is the fragment of coenzyme F420 remaining after formal hydrolytic removal of all of the glutamate residues. Its functional parent is 2-phospho-L-lactic acid. It is a conjugate acid of F420-0(2-). It is a conjugate acid of F420-0(3-). It is also related to or classified as dialkyl phosphate, monocarboxylic acid, ribitol phosphate, pyrimidoquinolines.
The molecule <smiles>CCCCCC(=O)O[C@H]1CC(C[C@@H]2[C@@]13[C@@H](C[C@@]4([C@@]2(CC[C@H]5[C@]4(CC[C@@H]6[C@@]5(CC[C@@H](C6(C)C)O[C@H]7[C@@H]([C@H]([C@H](CO7)O[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](CO9)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)C)C)O[C@H]3O)C)O)(C)C</smiles> is a triterpenoid saponin that consists of anagalligenin A substituted by a caproyl group at position 22 and a beta-D-xylopyranosyl-(1->2)-beta-D-glucopyranosyl-(1->4)-[beta-D-glucopyranosyl-(1->2)]-alpha-L-arabinopyranosyl moiety at position 3 via a glycosidic linkage. It is isolated from the whole plants of Lysimachia capillipes and has been shown to exhibit potent cytotoxicity against human A-2780 cells. It has a role as an antineoplastic agent and a plant metabolite. It is a tetrasaccharide derivative, a hexacyclic triterpenoid, a bridged compound, a lactol, an alpha-L-arabinopyranoside, a cyclic ether, a diol, a secondary alcohol, a triterpenoid saponin and a hexanoate ester. It derives from an anagalligenin A. It derives from a hydride of an oleanane.
The molecule <smiles>CC(C)(c1ccc(O)cc1)c1ccc(O)c(O)c1</smiles> is A bisphenol (methylenediphenol) having hydroxy functions at C-3, C-4 and C-4', and gem-dimethyl groups on the methylene bridge. Its functional parent is bisphenol A. It is also related to or classified as bisphenol.
The molecule <smiles>C[C@H](OP([O-])(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)Cn1c2cc(O)ccc2cc2c1nc(=O)[nH]c2=O)C([O-])=O</smiles> is the dianion of the fragment of coenzyme F420 remaining after formal hydrolytic removal of all of the glutamate residues. Its functional parent is 2-phospho-L-lactic acid.  It is also related to or classified as monocarboxylic acid anion . It is also related to or classified as ribitol phosphate, dialkyl phosphate anion, pyrimidoquinolines.
The molecule <smiles>[O-]C(=O)C(=[NH2+])Cc1c[nH]c2ccccc12</smiles> is zwitterionic imine tautomer of alpha,beta-didehydrotryptophan. It is a conjugate acid of 2-imino-3-(indol-3-yl)propanoate. It is also related to or classified as zwitterion .
The molecule <smiles>C([C@@H](C(=O)O)N)O</smiles> is the L-enantiomer of serine. It has a role as a human metabolite, an algal metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a serine family amino acid, a proteinogenic amino acid, a L-alpha-amino acid and a serine. It is a conjugate base of a L-serinium. It is a conjugate acid of a L-serinate. It is an enantiomer of a D-serine. It is a tautomer of a L-serine zwitterion.
The molecule <smiles>C/C(=C/C=O)/CO</smiles> is an enal that is 3-methylbut-2-enal carrying a hydroxy substituent at position 4 (the Z-geoisomer. It is an enal and a primary allylic alcohol.
The molecule <smiles>C=1N(C(NC(C1)=O)=O)[C@@H]2O[C@@H]([C@H]([C@H]2O)O)COP(OP(O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)COS(=O)(=O)O)OS(=O)(=O)O)O)NC(=O)C)(=O)O)(=O)O</smiles> is A UDP-N-acetyl-D-galactosamine 4,6-bissulfate in which the anomeric centre of the galactosamine fragment has alpha-configuration. It is a conjugate acid of UDP-N-acetyl-alpha-D-galactosamine 4,6-bissulfate(4-). It is also related to or classified as UDP-N-acetyl-D-galactosamine 4,6-bissulfate .
The molecule <smiles>C1CC(=O)CC1C(=O)[O-]</smiles> is a 4-oxo monocarboxylic acid anion that is the conjugate base of 3-oxocyclopentanecarboxylic acid, obtained by deprotonation of the carboxy group. It is a conjugate base of a 3-oxocyclopentanecarboxylic acid.
The molecule <smiles>CC1=C(C(=C2C(=C1O)C(=O)C(=CO2)CC3=CC=C(C=C3)OC)C)O</smiles> is a homoisoflavonoid that is 4H-1-benzopyran-4-one substituted by hydroxy groups at positions 5 and 7, methyl groups at positions 6 and 8 and a (4-methoxyphenyl)methyl group at position 3 respectively. It has a role as a plant metabolite. It is a homoisoflavonoid, a member of resorcinols and a monomethoxybenzene.
The molecule <smiles>O=C1C=C2[C@@]3(O)[C@@]([C@]4(C=5NC=6C=CC=CC6C5C[C@@H]4CC3)C)(CC[C@@H]2OC1)C</smiles> is Penerpene F. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@@H](COP(O)(=O)O[C@H]1[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)OC(=O)CCCCCCCCCCCCCCC</smiles> is A phosphatidylinositol mannoside having two alpha-D-mannosyl residues attached at the 2- and 6-positions of the inositol and a 1,2-di-O-hexadecanoyl-sn-glycero-3-phosphono group at the 1-position. It has the role of epitope. It is also related to or classified as 2,6-O-bis(alpha-D-mannopyranosyl)-1-phosphatidyl-1D-myo-inositol .
The molecule <smiles>NCCCCNCCCNCCCN</smiles> is propane-1,3-diamine in which a hydrogen attached to one nitrogen is substituted by a 3-aminoprop-1-yl group, and a hydrogen attached to the other nitrogen is substituted by a 4-aminobut-1-yl group. A polyamine natural product, its name arises from its similarity to spermine and the fact that it was first isolated from the extreme thermophile, Thermus thermophilus. It is also related to or classified as tetramine, polyazaalkane.
The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@@H](C(O1)OC[C@@H]2[C@H]([C@@H](C(O2)O)O)O)O)O)O)O</smiles> is a glycosylarabinose consisting of D-mannopyranose and D-arabinofuranose joined in sequence by a (1->5) glycosidic bond. It is a glycosylarabinose and a partially-defined glycan. It derives from a D-mannopyranose and a D-arabinofuranose.
The molecule <smiles>[H][C@@]1(OC(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@@H](O)[C@@H]1O)[C@@H](O)CO</smiles> is dianion of ADP-L-glycero-D-manno-heptose arising from deprotonation of both free OH groups of the diphosphate. It is also related to or classified as nucleotide-sugar oxoanion.
The molecule <smiles>[H]C(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)C(O)=O</smiles> is aldehydo-D-glucuronic acid. Its functional parent is aldehydo-D-glucose. It is a conjugate acid of aldehydo-D-glucuronate. It is also related to or classified as D-glucuronic acid.
The molecule <smiles>Nc1nc(N)c2nc(CNc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cnc2n1</smiles> is 4-aminofolic acid. It has the role of mutagen. It has the role of EC 1.5.1.3 (dihydrofolate reductase) inhibitor. Its functional parent is folic acid. It is also related to or classified as dicarboxylic acid.
The molecule <smiles>OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)OC(O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O</smiles> is A glycosylmannose comprising a beta-D-galactopyranose residue in (1->4) linkage with D-mannopyranose; which can inhibit Leishmania major glycoinositol phospholipid binding by sera from patients with acute cutaneous leishmaniasis. It is also related to or classified as glycosylmannose.
The molecule <smiles>COC1=C(C2=C(C=C1O)OC=CC2=O)O</smiles> is a member of the class of chromones that is chromone substituted by hydroxy groups at positions 5 and 7 and a methoxy groups at position 6. It has been isolated from Pisonia aculeata. It has a role as a plant metabolite. It is an aromatic ether, a member of chromones and a member of resorcinols. It derives from a chromone.
The molecule <smiles>C=1N=C(N=CC1)N2CCN(CC2)CCCCN3C(CC4(CC3=O)CCCC4)=O</smiles> is an azaspiro compound that is 8-azaspiro[4.5]decane-7,9-dione substituted at the nitrogen atom by a 4-(piperazin-1-yl)butyl group which in turn is substituted by a pyrimidin-2-yl group at the N(4) position. It has the role of anxiolytic drug. It has the role of sedative. It has the role of serotonergic agonist. It has the role of EC 3.4.21.26 (prolyl oligopeptidase) inhibitor. It is also related to or classified as azaspiro compound, organic heteropolycyclic compound, pyrimidines, N-alkylpiperazine, N-arylpiperazine, piperidones.
The molecule <smiles>O=C1N2[C@H](C(=O)N[C@H]1C[C@]3(C(=O)NC4=C3C=CC(=C4)O)C(C=C)(C)C)CCC2</smiles> is Notoamide J. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>[C@H]([C@H]([C@@H]([C@H](C([H])=O)O)O)O)(C([O-])=O)O</smiles> is A D-glucuronate resulting from the deprotonation of the carboxy group of aldehydo-D-glucuronic acid; the major species at pH 7.3. It is also related to or classified as D-glucuronate .
The molecule <smiles>CCCCC\C=C/CC1OC1C\C=C/C\C=C/CCCC(O)=O</smiles> is an EET obtained by formal epoxidation of the 11,12-double bond of arachidonic acid. It has the role of mouse metabolite. It has the role of xenobiotic metabolite. It is a conjugate acid of 11,12-EET(1-). It is also related to or classified as EET.
The molecule <smiles>C[C@@H]1CCC=C([C@]12CC[C@H](C2)C(=C)C)C</smiles> is a spiro compound that is vetispirane that has been dehydrogenated to introduce a double bond position 6-7 and in which the isopropyl subsbstituent has been replaced by a prop-1-en-2-yl group (the 2R,5S,10R isomer). It has a role as a plant metabolite. It is a spiro compound and a sesquiterpene. It derives from a hydride of a vetispirane.
The molecule <smiles>OC[C@H]([C@H](CC(CO)=O)O)O</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 also related to or classified as deoxyketohexose . It is also related to or classified as alpha-hydroxy ketone, hexanone, beta-hydroxy ketone.
The molecule <smiles>COc1cc(CC=C)c(OC)c2OCOc12</smiles> is Apiole. It has the role of metabolite. It is also related to or classified as benzodioxoles.
The molecule <smiles>Cl.CC(C)(C)NC[C@H](O)c1cc(Cl)c(N)c(Cl)c1</smiles> is the monohydrochoride salt of (R)-clenbuterol. It is also related to or classified as clenbuterol hydrochloride .
The molecule <smiles>COC1=NC(=NC2=C1NC=N2)N</smiles> is a methylguanine in which the methyl group is positioned on the oxygen at position 6. Formed in DNA by alkylation of the oxygen atom of guanine, most often by N-nitroso compounds and sometimes due to methylation by other compounds such as endogenous S-adenosylmethionine, it base-pairs to thymine rather than cytidine, causing a G:C to A:T transition in DNA. It has a role as a mutagen.
The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@@H](OS([O-])(=O)=O)[C@@H](COS([O-])(=O)=O)OC1OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O</smiles> is tetraanion of UDP-N-acetyl-D-galactosamine 4,6-bissulfate arising from deprotonation of diphosphate and sulfate groups; major species at pH 7.3. It is also related to or classified as organosulfate oxoanion . It is also related to or classified as nucleotide-sugar oxoanion.
The molecule <smiles>C(N)(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC</smiles> is A fatty amide resulting from the formal condensation of the carboxy group of alpha-linolenic acid with ammonia. Its functional parent is alpha-linolenic acid. It is also related to or classified as primary fatty amide . It is also related to or classified as primary carboxamide .
The molecule <smiles>C=1N(C(NC(C1)=O)=O)[C@@H]2O[C@@H]([C@H]([C@H]2O)O)COP(OP(O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)OS(=O)(=O)O)O)NC(=O)C)(=O)O)(=O)O</smiles> is A UDP-N-acetyl-D-galactosamine 4-sulfate in which the anomeric centre of the galactosamine fragment has alpha-configuration. It is a conjugate acid of UDP-N-acetyl-alpha-D-galactosamine 4-sulfate(3-). It is also related to or classified as UDP-N-acetyl-D-galactosamine 4-sulfate .
The molecule <smiles>CC\\1=C(/C/2=C/C3=[NH+]/C(=C\\C4=C(C(=C([N-]4)/C=C\\5/C(=C(C(=[NH+]5)/C=C1\\[N-]2)C)CCC(=O)O)C(=O)CC(=O)OC)C)/C(=C3C)C=C)C=C.[Mg+2]</smiles> is a magnesium porphyrin, a methyl ester and a dicarboxylic acid monoester. It derives from a magnesium protoporphyrin 13-monomethyl ester. It is a conjugate acid of a magnesium 13(1)-oxoprotoporphyrin 13-monomethyl ester(1-).
The molecule <smiles>[Na+].[Na+].[O-][Si]([O-])=O</smiles> is an inorganic sodium salt having silicate as the counterion. It is also related to or classified as inorganic sodium salt.
The molecule <smiles>C(CCCCCCCC)CCCCCCC[C@H](C([O-])=O)O</smiles> is A 2-hydroxyoctadecanoate that has R configuration. The conjugate base of (R)-2-hydroxyoctadecanoic acid. It is also related to or classified as 2-hydroxyoctadecanoate .
The molecule <smiles>NC(=O)CCCCC</smiles> is A fatty amide of hexanoic acid. Its functional parent is hexanoic acid. It is also related to or classified as primary fatty amide . It is also related to or classified as primary carboxamide .
The molecule <smiles>CCCCCC1OC1C\C=C/C\C=C/C\C=C/CCCC(O)=O</smiles> is an EET obtained by formal epoxidation of the 14,15-double bond of arachidonic acid. It has the role of mouse metabolite. It is a conjugate acid of 14,15-EET(1-). It is also related to or classified as EET.
The molecule <smiles>C1=CC=C(C=C1)C[C@@H](C(=O)O)NC(=O)C2=CC=CC=C2</smiles> is an N-acyl-L-phenylalanine that is L-phenylalanine in which one of the hydrogens of the amino group has been replaced by a benzoyl group. It is a N-acyl-L-phenylalanine and a 2-(benzoylamino)-3-phenylpropanoic acid. It is a conjugate acid of a N-benzoyl-L-phenylalaninate. It is an enantiomer of a N-benzoyl-D-phenylalanine.
The molecule <smiles>NC(=O)CCCCCCC</smiles> is A fatty amide resulting from the formal condensation of octanoic acid with ammonia. Its functional parent is octanoic acid. It is also related to or classified as primary fatty amide . It is also related to or classified as primary carboxamide .
The molecule <smiles>[Br-].[H]O[H].[H][C@]12CC[C@]([H])(C[C@@H](C1)OC(=O)C(CO)c1ccccc1)[N@+]2(C)C(C)C</smiles> is the monohydrate form of ipratropium bromide. An anticholinergic drug, ipratropium bromide blocks the muscarinic cholinergic receptors in the smooth muscles of the bronchi in the lungs. This opens the bronchi, so providing relief in chronic obstructive pulmonary disease and acute asthma. It has the role of bronchodilator agent. It has the role of muscarinic antagonist. It is also related to or classified as hydrate.
The molecule <smiles>C[C@H](C1=CC=C(C=C1)CC(C)C)C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)([O-])[O-])O</smiles> is an acyl-CoA(4-) resulting from the removal of all four protons from the phosphate and diphosphate groups of (2R)-ibuprofenoyl-CoA; major species at pH 7.3.
The molecule <smiles>O[C@H](CCC(O)=O)C(O)=O</smiles> is the (R)-enantiomer of 2-hydroxyglutaric acid. It has the role of biomarker. It has the role of human metabolite. It has the role of algal metabolite. It is a conjugate acid of (R)-2-hydroxyglutarate(2-). It is also related to or classified as 2-hydroxyglutaric acid .
The molecule <smiles>CCCCCCCC(=O)NCC(O)=O</smiles> is an N-acylglycine that has octanoyl as the acyl group. It has the role of metabolite. Its functional parent is glycine. Its functional parent is octanoic acid. It is a conjugate acid of N-octanoylglycinate. It is also related to or classified as N-acylglycine . It is also related to or classified as fatty amide.
The molecule <smiles>O=C1N2[C@H](C(=O)O[C@H]([C@@H](C[C@H]3[C@H](O)[C@@H](OC)[C@H](O)CC3)C)CC[C@@H](C=CCCC=CC([C@@H]([C@H]4O[C@](C1=O)(O)[C@@H](CC4)C)C)=O)C)CCCC2</smiles> is Antascomicin C. It is also related to or classified as lactam . It is also related to or classified as macrolide .
The molecule <smiles>CCCCCCCCCCCCCCC[C@H]([C@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O)O)NC(=O)CCCCCCCCCCCCCCC)O</smiles> is a beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-acylsphinganine in which the acyl group specified is hexadecanoyl. It has a role as a mouse metabolite. It is a beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-acylsphinganine and a glycosyl-N-hexadecanoylsphinganine.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@]5([C@H]([C@@H]4CC=C3C2)CC[C@@H]5[C@H](C)CC[C@@H](CC)C(C)C)C)C)O)O)O</smiles> is a steroid saponin that is sitosterol attached to a 6-O-hexadecanoyl-beta-D-glucopyranosyl residue at position 3 via a glycosidic linkage. It has been isolated from Breynia fruticosa. It has a role as a plant metabolite. It is a fatty acid ester, a steroid saponin, a beta-D-glucoside and a monosaccharide derivative. It derives from a hexadecanoic acid and a sitosterol. It derives from a hydride of a stigmastane.
The molecule <smiles>C(CCCCCC(NCC(=O)[O-])=O)C</smiles> is an N-acylglycinate resulting from the deprotonation of the carboxy group of N-octanoylglycine. The conjugate base of N-octanoylglycine; major species at pH 7.3. It is also related to or classified as N-(fatty acyl)-glycine(1-) . It is also related to or classified as N-acylglycinate .
The molecule <smiles>C(=C/[C@]1([C@](C/C=C\CCCCC)(O1)[H])[H])\[C@H](C/C=C\CCCC(=O)O)O</smiles> is A hepoxilin A3 in which the stereocentre at position 8 has S-configuration. It is a conjugate acid of (8S)-hepoxilin A3(1-). It is also related to or classified as hepoxilin A3 .
The molecule <smiles>CC[C@@H](C)[C@@H]([NH3+])C(O)=O</smiles> is the D-enantiomer of isoleucinium. It has the role of Saccharomyces cerevisiae metabolite. It has the role of bacterial metabolite. It is a conjugate acid of D-isoleucine. It is also related to or classified as isoleucinium .
The molecule <smiles>CC[C@H](C)[C@H]1C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)NCCCC[C@@H](C(=O)N[C@@H](C(=O)N1)CCCN)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CSC(=N2)[C@H]([C@@H](C)CC)N)CC(=O)N)CC(=O)O)CC3=CN=CN3)CC4=CC=CC=C4</smiles> is a homodetic cyclic peptide consisting of (4R)-2-[(1S,2S)-1-amino-2-methylbutyl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid attached head-to-tail to L-leucyl,D-glutamyl, L-lysyl, D-ornityl, L-isoleucyl, D-phenylalanyl, L-histidyl. D-aspartyl and L-asparaginyl residues coupled in sequence and cyclised by condensation of the side-chain amino group of the L-lysyl residue with the C-terminal carboxylic acid group. It is the major component of bacitracin. It has a role as an antibacterial agent and an antimicrobial agent. It is a homodetic cyclic peptide and a polypeptide.
The molecule <smiles>CCCCCCCCCC(=O)NCC(O)=O</smiles> is an N-acylglycine with an acyl group that is decanoyl. It has the role of metabolite. Its functional parent is decanoic acid. It is a conjugate acid of N-decanoylglycinate. It is also related to or classified as N-acylglycine .  It is also related to or classified as secondary carboxamide . It is also related to or classified as fatty amide.
The molecule <smiles>[H]C(=CC([H])=C1Cc2cc(ccc2N1CCS(O)(=O)=O)S(O)(=O)=O)C(C)=C([H])C=C([H])C1=[N+](CCS(O)(=O)=O)c2ccc(cc2C1)S([O-])(=O)=O</smiles> is A C7-cyanine dye having symmetrically-substituted 2-indolyl units at each end. It has the role of fluorochrome. Its functional parent is C7-indocyanine. It is also related to or classified as cyanine dye.
The molecule <smiles>[H][C@@]1(C\C=C/CCCCC)O[C@@]1([H])\C=C\C(O)C\C=C/CCCC(O)=O</smiles> is A hepoxilin having (5Z,9E,14Z) double bond stereochemistry, an 8-hydroxy substituent and an 11S,12S-epoxy group. It has the role of human xenobiotic metabolite. It has the role of rat metabolite. Its functional parent is (5Z,9E,14Z)-icosa-5,9,14-trienoic acid. It is a conjugate acid of hepoxilin A3(1-).    It is also related to or classified as long-chain fatty acid . It is also related to or classified as hydroxy polyunsaturated fatty acid, hepoxilin, epoxy fatty acid.
The molecule <smiles>C1=CC(=C[N+](=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])OP(=O)([O-])OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)O)O)O)O)C(=O)N</smiles> is an anionic form of nicotinamide adenine dinucleotide arising from deprotonation of the two OH groups of the diphosphate moiety. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite, a hydrogen acceptor and a cofactor. It is a conjugate base of a NAD(+).
The molecule <smiles>C(CCCCCC(NCC(=O)[O-])=O)CCC</smiles> is an N-acylglycinate that is the conjugate base of N-decanoylglycine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as N-(fatty acyl)-glycine(1-) . It is also related to or classified as N-acylglycinate .