anonymous041/ChEBI-Augmented huggingface dataset:
The molecule N1([O])C(C(CC1(C)C)C(=O)O)(C)C N1([O])C(C(CC1(C)C)C(=O)O)(C)C is 3-carboxy-PROXYL. Its functional parent is PROXYL . It is also related to or classified as aminoxyls , pyrrolidinecarboxylic acid .
The molecule C(=N)(NCCC[C@@H](C(=O)N1[C@H](C(N2[C@H](C(=O)NCC(N[C@H](C(N[C@H](C(=O)N3[C@H](C(=O)N[C@H](C(O)=O)CC=4C=CC=CC4)CCC3)CO)=O)CC=5C=CC=CC5)=O)CCC2)=O)CCC1)N)N C(=N)(NCCC[C@@H](C(=O)N1[C@H](C(N2[C@H](C(=O)NCC(N[C@H](C(N[C@H](C(=O)N3[C@H](C(=O)N[C@H](C(O)=O)CC=4C=CC=CC4)CCC3)CO)=O)CC=5C=CC=CC5)=O)CCC2)=O)CCC1)N)N is an eight-membered oligopeptide comprising Arg, Pro, Pro, Gly, Phe, Ser, Pro and Phe residues joined in sequence. It is an analogue of bradykinin lacking the Arg residue at position 9. It has the role of bradykinin receptor B2 agonist . It is also related to or classified as oligopeptide  .
The molecule C1=C(OC(=C1)C=O)CO is a member of the class of furans that is furan which is substituted at positions 2 and 5 by formyl and hydroxymethyl substituents, respectively. Virtually absent from fresh foods, it is naturally generated in sugar-containing foods during storage, and especially by drying or cooking. It is the causative component in honey that affects the presystemic metabolism and pharmacokinetics of GZ in-vivo. It has a role as an indicator and a Maillard reaction product. It is a member of furans, an arenecarbaldehyde and a primary alcohol.
The molecule 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@H]([C@@H](O2)N3C=NC4=C3N=C(NC4=O)N)O)O)O)O)NC(=O)C is a GDP-hexose having N-acetyl-alpha-D-perosamine as the hexose fragment. It derives from a perosamine. It is a conjugate acid of a GDP-N-acetyl-alpha-D-perosamine(2-).
The molecule O1C(C2=CC(OC)=C(OC)C(OC)=C2)=CC(=O)C3=C1C=C(O)C=C3OC O1C(C2=CC(OC)=C(OC)C(OC)=C2)=CC(=O)C3=C1C=C(O)C=C3OC is 7-hydroxy-5,3',4',5'-tetramethoxyflavone. It is also related to or classified as ether  . It is also related to or classified as flavonoids .
The molecule O[C@H]([C@@H](CC)C)C([O-])=O O[C@H]([C@@H](CC)C)C([O-])=O is A 2-hydroxy-3-methylpentanoate in which the stereocentres at positions 2 and 3 both have R-configuration. It is also related to or classified as 2-hydroxy-3-methylpentanoate  . It is also related to or classified as (2R)-2-hydroxy fatty acid anion  .
The molecule C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)CC3=CC(=CC=C3)OC)[C@@H](C)CO C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)CC3=CC(=CC=C3)OC)[C@@H](C)CO is (8R,9R)-6-[(2S)-1-hydroxypropan-2-yl]-9-[[(3-methoxyphenyl)methyl-methylamino]methyl]-8-methyl-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule CC1=C(C=C2C(=C1O)C(=O)C=C(O2)C3=CC=C(C=C3)O)OC is a monomethoxyflavone that is sideroxylin in which the methyl group at position 8 is replaced by a hydrogen. It has been found in Hydrastis canadensis and Eucalyptus species. It has a role as a plant metabolite. It is a dihydroxyflavone and a monomethoxyflavone. It derives from a sideroxylin.
The molecule C(CCN)C[C@@H](C(=O)[O-])N is an optically active form of lysinate having L-configuration. It has a role as an Escherichia coli metabolite, a Saccharomyces cerevisiae metabolite and a plant metabolite. It is a lysinate and a L-alpha-amino acid anion. It is a conjugate base of a L-lysine. It is an enantiomer of a D-lysinate.
The molecule O1[C@H](O[C@H]2[C@@H](O)[C@H](OC(O)[C@@H]2O)CO)[C@H](NC(=O)C)[C@@H](O[C@@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)CO)[C@H](O[C@@H]4O[C@H]([C@@H](O)[C@@H](O)[C@@H]4O)C)[C@H]1CO O1[C@H](O[C@H]2[C@@H](O)[C@H](OC(O)[C@@H]2O)CO)[C@H](NC(=O)C)[C@@H](O[C@@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)CO)[C@H](O[C@@H]4O[C@H]([C@@H](O)[C@@H](O)[C@@H]4O)C)[C@H]1CO is an amino tetrasaccharide that is 3-O-(2-acetamido-2-deoxy-alpha-D-glucopyranosyl)-D-galactopyranose in which the acetamidoglucosyl group has been glycosylated at positions 3 and 4 by beta-D-galactosyl and alpha-L-fucosyl groups, respectively.  It is also related to or classified as oligosaccharide  . It is also related to or classified as acetamides , amino tetrasaccharide .
The molecule C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)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)O)O is a glucotetraose consisting of an alpha-D-glucopyranosyl group, two beta-D-glucopyranosyl groups, and a further alpha-D-glucopyranosyl group joined in sequence by three (1->3) glycosidic bonds. It is an oligosaccharide and a glucotetraose.
The molecule CCCCCCCCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12 CCCCCCCCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12 is A 3-oxo-fatty acyl-CoA obtained from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-oxodocosanoic acid. It has the role of Saccharomyces cerevisiae metabolite . It has the role of human metabolite . Its functional parent is 3-oxodocosanoic acid . It is a conjugate acid of 3-oxodocosanoyl-CoA(4-) . It is also related to or classified as long-chain 3-oxo-fatty acyl-CoA  . It is also related to or classified as 11,12-saturated fatty acyl-CoA  .
The molecule C=12C(C3=C(C(C1C(=C(C=C2O)OC)O)=O)O[C@H](CC3)CC(C)O)=O C=12C(C3=C(C(C1C(=C(C=C2O)OC)O)=O)O[C@H](CC3)CC(C)O)=O is A natural pigment produced by fungi, major tautomer defined by heteronuclear multiple bond correlation (HMBC). Its functional parent is 1,4-naphthoquinone . It is also related to or classified as 1,4-naphthoquinones .
The molecule CC(=O)C1=CC(=C(C=C1)OCCCN2CCC(CC2)C3=NOC4=C3C=CC(=C4)F)OC is a member of the class of piperidines that is the 4-acetyl-2-methoxyphenyl ether of 3-(piperidin-1-yl)propan-1-ol which is substituted at position 4 of the piperidine ring by a 6-fluoro-1,2-benzoxazol-3-yl group. A member of the group of second generation antipsychotics (also known as an atypical antipsychotics), it is used for the treatment of schizophrenia. It has a role as a serotonergic antagonist, a dopaminergic antagonist and a second generation antipsychotic. It is a monoamine, an organofluorine compound, a tertiary amino compound, a methyl ketone, a member of 1,2-benzoxazoles, a member of piperidines, an aromatic ether and an aromatic ketone.
The molecule CCC1=C(C2=CC3=NC(=CC4=C(C(=C([N-]4)C=C5C(=C(C(=N5)C=C1[N-]2)CC)CC)CC)CC)C(C3=O)(CC)CC)CC.[Pt+2] is a platinum(II) porphyrin compound having a 2-keto group and eight ethyl substituents in the 3-, 3-, 7-, 8-, 12-, 13-, 17- and 18-positions. It has a role as a fluorochrome.
The molecule [203Tl] [203Tl] is the stable isotope of thallium with relative atomic mass 202.9723. The least abundant (29.524 atom percent) isotope of naturally occurring thallium. It is also related to or classified as thallium atom  .
The molecule CC(C)CCC/C(=C/CC/C(=C/CC/C(=C\\CCC(C)CCO)/C)/C)/C is any one of a group of polyprenols made up of varying numbers of cis-linked isoprene units, terminating in an alpha-saturated isoprenoid group containing an alcohol functional group. Dolichol used by archaea is is generally much shorter (C55-C60) than that used by eukaryotes and may have additional saturation positions in the chain. It is an isoprenoid and a polyprenol.
The molecule CC(=O)NC(CC1=CN=CN1)C(=O)O is a histidine derivative that is histidine in which one of the hydrogens of the alpha-amino group is substituted by an acetyl group. It is a histidine derivative and a N-acetyl-amino acid.
The molecule C1=C(N(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)C(=O)O is a pyrimidine ribonucleoside 5'-monophosphate having 6-carboxyuracil as the nucleobase. It has a role as a human metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a conjugate acid of an orotidine 5'-phosphate(3-).
The molecule C[C@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)CC3=CC4=C(C=C3)N(CCO4)C)N=N2)[C@H](C)CO C[C@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)CC3=CC4=C(C=C3)N(CCO4)C)N=N2)[C@H](C)CO is (8S,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methyl]amino]methyl]-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule C1=CC=C(C(=C1)C[C@@H](C(=O)O)N)O is a 2-hydroxyphenylalanine that has L-configuration. It has a role as a human metabolite. It is an enantiomer of a D-o-tyrosine.
The molecule C=12C(C3=C(C(C1C(=C(C=C2O)OC)O)=O)O[C@H](C[C@@H]3O)CC(C)O)=O C=12C(C3=C(C(C1C(=C(C=C2O)OC)O)=O)O[C@H](C[C@@H]3O)CC(C)O)=O is A natural pigment produced by fungi, major tautomer defined by heteronuclear multiple bond correlation (HMBC). Its functional parent is 1,4-naphthoquinone . It is also related to or classified as 1,4-naphthoquinones .
The molecule C1CC(CCC1C2=CC=CC=C2)N3CCN(CC3)C(=O)C4=CC=C(C=C4)F C1CC(CCC1C2=CC=CC=C2)N3CCN(CC3)C(=O)C4=CC=C(C=C4)F is (4-fluorophenyl)-[4-(4-phenylcyclohexyl)-1-piperazinyl]methanone. It is also related to or classified as organohalogen compound  . It is also related to or classified as carbonyl compound .
The molecule CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H](/C=C/CCCCCCCCCCCCC)O is a N-acylsphingosine in which the ceramide N-acyl group is specified as eicosanoyl. It has a role as a mouse metabolite. It is a N-acylsphingosine and a Cer(d38:1). It derives from an icosanoic acid.
The molecule N1C(N=C2C(C1=O)=NC=C(N2CCCCO)C)=O N1C(N=C2C(C1=O)=NC=C(N2CCCCO)C)=O is A pteridine that is lumazine substituted with a 4-hydroxybutyl group at position 8 and a methyl group at position 7; one of 20 modifications to the potent microbial riboflavin-based metabolite antigen 5-(2-oxopropylideneamino)-6-D-ribityl aminouracil (5-OP-RU), an activator of mucosal-associated invariant T (MAIT) cells when presented by the MR1 protein (reported in MED:32123373). Its functional parent is lumazine . It is also related to or classified as pteridines .
The molecule C[C@@H]1[C@H](C[C@H](C(O1)OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=NC3=O)N)O)O)O)O is a nucleotide-sugar oxoanion that is the dianion of CDP-3,6-dideoxy-D-glucose, arising from deprotonation of the diphosphate OH groups; major species at pH 7.3. It is a conjugate base of a CDP-3,6-dideoxy-D-glucose.
The molecule C1=CC=C2C=C(C=CC2=C1)NC(=O)[C@H](CSSC[C@@H](C(=O)NC3=CC4=CC=CC=C4C=C3)N)N is an L-cysteine derivative that is the amide obtained by formal condensation of the carboxy groups of L-cystine with the amino groups from two molecules of 2-naphthylamine. It has a role as a chromogenic compound. It is a N-(2-naphthyl)carboxamide, a L-cysteine derivative, an amino acid amide, an organic disulfide and a dicarboxylic acid diamide. It derives from a L-cystine.
The molecule CCCCC/C=C\\C[C@]1(C=C(C(=O)[C@@H]1[C@H]([C@@H]([C@H](CCCC(=O)OC)OC(=O)C)OC(=O)C)OC(=O)C)Cl)OC(=O)C is a clavulone that is a chlorinated prostanoid isolated from marine corals. It is a clavulone, a methyl ester, an acetate ester and an alpha-chloroketone.
The molecule 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[C@@H]3[C@H](OC([C@@H]([C@H]3O)O)O)CO)O)O)O)CO)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O[C@@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)O)O)O is a linear pentasaccharide consisting of two galactosyl residues, an N-acetylglucosaminyl residue, a further galactosyl residue and a glucosyl residue (at the reducing end), linked in sequence as shown.
The molecule C1=CC=CC(C(N)=[NH2+])=C1 C1=CC=CC(C(N)=[NH2+])=C1 is A carboxamidinium ion obtained by protonation of  the amidino group of benzamidine. Major species at pH 7.3. It is a conjugate acid of benzamidine . It is also related to or classified as carboxamidinium ion .
The molecule C=12C(C3=C(C(C1C(=C(C=C2O)OC)O)=O)O[C@H](CC3)CC(C)=O)=O C=12C(C3=C(C(C1C(=C(C=C2O)OC)O)=O)O[C@H](CC3)CC(C)=O)=O is A natural pigment produced by fungi, major tautomer defined by heteronuclear multiple bond correlation (HMBC). Its functional parent is 1,4-naphthoquinone . It is also related to or classified as 1,4-naphthoquinones .
The molecule C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OC(=O)[C@H](CO)N)O)O)N is a purine ribonucleoside 5'-monophosphate that is adenosine 5'-monophosphate in which one of the hydroxy groups of the phosphate has been condensed with the carboxylic acid group of L-serine. It is a purine ribonucleoside 5'-monophosphate and a L-serine derivative. It derives from an adenosine 5'-monophosphate. It is a conjugate acid of a L-seryl-AMP(1-).
The molecule C1CC2=CC=CC=C2C(C3=CC=CC=C31)NCCCCCCC(=O)O is a carbocyclic fatty acid that is 5-aminoheptanoic acid in which one of the hydrogens attached to the nitrogen is replaced by a 10,11-dihydro-5H-dibenzo[a,d][7]annulen-5-yl group. A tricyclic antidepressant, it was never approved in the US and was withdrawn from the French market in 1999 due to concerns over abuse, dependence and severe acne. It has a role as a dopamine uptake inhibitor and an antidepressant. It is a carbocyclic fatty acid, a secondary amino compound, an amino acid and an organic tricyclic compound. It derives from a hydride of a dibenzo[a,d][7]annulene.
The molecule C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)S(=O)(=O)C3=CC=CC=C3)[C@H](C)CO C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)S(=O)(=O)C3=CC=CC=C3)[C@H](C)CO is N-[[(8S,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methylbenzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule COC1=CC=C(C=C1)C2C(OC3=C(C2=O)C=CC(=C3)O)O is a hydroxyisoflavanone that is isoflavanone bearing hydroxy groups at the 2 and 7 positions, and a methoxy group at the 4' position. It is a lactol, a hydroxyisoflavanone and a methoxyisoflavanone.
The molecule C1=CC=C2C(=C1)C(=C(S2)/C=C\\C(=O)C(=O)O)[O-] is a 4-(3-hydroxy-1-benzothiophen-2-yl)-2-oxobut-3-enoate in which the acyclic double bond has Z-geometry. It is a conjugate base of a cis-4-(3-hydroxy-1-benzothiophen-2-yl)-2-oxobut-3-enoic acid.
The molecule CC(=O)N(CCCC[C@@H](C(=O)[O-])[NH3+])O is zwitterionic form of N(6)-acetyl-N(6)-hydroxy-L-lysine arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3 It is a tautomer of a N(6)-acetyl-N(6)-hydroxy-L-lysine.
The molecule [H]C(=O)Nc1cc(ccc1O)[C@@H](O)CN[C@H](C)Cc1ccc(OC)cc1 [H]C(=O)Nc1cc(ccc1O)[C@@H](O)CN[C@H](C)Cc1ccc(OC)cc1 is an N-[2-hydroxy-5-(1-hydroxy-2-{[1-(4-methoxyphenyl)propan-2-yl]amino}ethyl)phenyl]formamide in which both of the stereocentres have R configuration. The active enantiomer of formoterol, it is administered by inhalation (generally as the tartrate salt) as a direct-acting sympathomimetic and  bronchodilator for the treatment of chronic obstructive pulmonary disease (any progressive respiratory disease that makes it harder to breathe over time, such as chronic bronchitis and emphysema). It has the role of beta-adrenergic agonist . It has the role of bronchodilator agent . It has the role of anti-asthmatic drug . It is also related to or classified as N-[2-hydroxy-5-(1-hydroxy-2-{[1-(4-methoxyphenyl)propan-2-yl]amino}ethyl)phenyl]formamide  .
The molecule O([C@H]1[C@H](O[C@@H]2O[C@H]([C@@H](O)[C@@H](O)[C@@H]2O)C)[C@H](O[C@@H](O)[C@@H]1NC(=O)C)C)[C@@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)CO O([C@H]1[C@H](O[C@@H]2O[C@H]([C@@H](O)[C@@H](O)[C@@H]2O)C)[C@H](O[C@@H](O)[C@@H]1NC(=O)C)C)[C@@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)CO is A branched trisaccharide that is 2-acetamido-beta-D-quinovose (= 2-acetamido-2,6-dideoxy-beta-D-glucopyranose) which has been glycosylated at positions 3 and 4 by beta-D-galactopyranosyl and alpha-L-fucopyranosyl (= 6-deoxy-alpha-L-galactopyranosyl) groups, respectively. It is also related to or classified as glycoside  .
The molecule CCC(C)CCCCCCC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC2=C3C=C4C=C2OC5=C(C=C(C=C5)[C@H]([C@H]6C(=O)N[C@@H](C7=C(C(=CC(=C7)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C9=C(C=CC(=C9)[C@H](C(=O)N6)NC(=O)[C@@H]4NC(=O)[C@@H]1C2=CC(=CC(=C2)OC2=C(C=CC(=C2)[C@H](C(=O)N[C@H](CC2=CC(=C(O3)C=C2)Cl)C(=O)N1)N)O)O)O)C(=O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)NC(=O)C)Cl)CO)O)O is a teicoplanin A2 that has 8-methyldecanoyl as the variable N-acyl group. It has a role as a bacterial metabolite.
The molecule C=12C(C3=C(C(C1C(=C(C=C2O)OC)O)=O)O[C@H](C[C@@H]3O)CC(C)=O)=O C=12C(C3=C(C(C1C(=C(C=C2O)OC)O)=O)O[C@H](C[C@@H]3O)CC(C)=O)=O is A natural pigment produced by fungi, major tautomer defined by heteronuclear multiple bond correlation (HMBC). Its functional parent is 1,4-naphthoquinone . It is also related to or classified as 1,4-naphthoquinones .
The molecule CC1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-] is a trinitrotoluene having the nitro groups at positions 2, 4 and 6. It has a role as an explosive. It derives from a 1,3,5-trinitrobenzene.
The molecule C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2C[C@@](CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(=O)CO)O)[NH3+])O is an anthracycline cation that is the conjugate acid of doxorubicin, arising from protonation of the amino group; major species at pH 7.3. It is a conjugate acid of a doxorubicin.
The molecule Oc1ccc2c(Oc3cc(O)ccc3C22OC(=O)c3ccc(cc23)N=C=S)c1 Oc1ccc2c(Oc3cc(O)ccc3C22OC(=O)c3ccc(cc23)N=C=S)c1 is the 6-isomer of fluorescein isothiocyanate. It is also related to or classified as fluorescein isothiocyanate .
The molecule C[C@H]1/C=C/C=C/2\\CO[C@H]3[C@@]2([C@@H](C=C([C@H]3O)C)C(=O)O[C@H]4C[C@@H](C/C=C(/[C@H]1O[C@H]5C[C@@H]([C@H]([C@@H](O5)C)O[C@H]6C[C@@H]([C@H]([C@@H](O6)C)NC(=O)C)OC)OC)\\C)O[C@]7(C4)C=C[C@@H]([C@H](O7)C(C)C)C)O is an avermectin analogue that is eprinomectin B1a in which the butan-2-yl substituent of the spiroketal moiety is replaced by an isopropyl group. It is an avermectin analogue, a member of acetamides, a semisynthetic derivative, an organic heteropentacyclic compound, a spiroketal and a disaccharide derivative.
The molecule O1[C@@H](O[C@H]2[C@H](O)[C@@H](NC(=O)C)[C@@H](O[C@@H]2CO)O)[C@H](NC(=O)C)[C@@H](O)[C@H](O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@@H]3O)CO)[C@H]1CO O1[C@@H](O[C@H]2[C@H](O)[C@@H](NC(=O)C)[C@@H](O[C@@H]2CO)O)[C@H](NC(=O)C)[C@@H](O)[C@H](O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@@H]3O)CO)[C@H]1CO is an amino trisaccharide consisting of a beta-D-mannopyranose residue and two 2-acetamido-2-deoxy-beta-D-glucopyranose residues joined in sequence by (1->4) glycosidic bonds. It is also related to or classified as acetamides , glucosamine oligosaccharide , amino trisaccharide .
The molecule CCCCCCCCCN1C[C@@H]([C@H]([C@@H]([C@H]1CO)O)O)O is a hydroxypiperidine that is deoxynojirimycin (duvoglustat) in which the amino hydrogen is replaced by a nonyl group. It has a role as an EC 3.2.1.45 (glucosylceramidase) inhibitor, an EC 3.2.1.20 (alpha-glucosidase) inhibitor and an antiviral agent. It is a hydroxypiperidine and a tertiary amino compound. It derives from a duvoglustat.
The molecule C/C(=C\\CNC1=C2C(=NC=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])OP(=O)([O-])[O-])O)O)/CO is a organophosphate oxoanion that is ADP(3-) substituted at position N-6 by a (2E)-4-hydroxy-3-methylbut-2-en-1-yl group; major structure at pH 7.3. It derives from an ADP(3-). It is a conjugate base of a 9-ribosyl-trans-zeatin 5'-diphosphate.
The molecule O([C@@H]1[C@@H](O)[C@@H](O[C@@H]([C@H]1O)CO)O[C@H]2[C@H](O)[C@H](O[C@@H](O)[C@@H]2O)CO)[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO O([C@@H]1[C@@H](O)[C@@H](O[C@@H]([C@H]1O)CO)O[C@H]2[C@H](O)[C@H](O[C@@H](O)[C@@H]2O)CO)[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO is A glucotriose composed of three beta-D-glucose units joined by two (1->3)-linkages. It is also related to or classified as glucotriose .
The molecule CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCC(=O)[O-] is a polyunsaturated fatty acid anion that is the conjugate base of (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a human metabolite. It is a docosahexaenoate and a (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl derivative. It is a conjugate base of an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid.
The molecule CCCCC/C=C\\CC(=O)/C=C/C=C/C=C/[C@H](CCCC(=O)[O-])O is a leukotriene anion that is the conjugate base of 12-oxo-6-trans-leukotriene B4, obtained by deprotonation of the carboxylic acid function; major species at pH 7.3. It is a leukotriene anion, a hydroxy polyunsaturated fatty acid anion, a long-chain fatty acid anion and an oxo fatty acid anion. It derives from a 6-trans-leukotriene B4(1-). It is a conjugate base of a 12-oxo-6-trans-leukotriene B4.
The molecule 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)OCCCCCN)CO)O)OC(=O)C)O)O is a disaccharide derivative consisting of a beta-D-glucosyl residue glycosidically linked to a 5-aminopentyl group and which carries at O-3 a 2-O-acetyl-6-deoxy-alpha-L-talosyl residue. It is a disaccharide derivative and a glycoside.
The molecule CN1N=CC=C1C(=O)NC1=CC=C(C=C1C)N=NC1=C(C)C=CC=C1 CN1N=CC=C1C(=O)NC1=CC=C(C=C1C)N=NC1=C(C)C=CC=C1 is A secondary carboxamide resulting from the formal condensation of the carboxy group of 1-methyl-1H-pyrazole-5-carboxylic acid with the amino group of 2-methyl-4-[(2-methylphenyl)diazenyl]aniline. It is a potent aryl hydrocarbon receptor (AhR) antagonist (IC50 = 30 nM). It has the role of aryl hydrocarbon receptor antagonist . Its functional parent is 1-methyl-pyrazole-5-carboxylic acid . It is also related to or classified as secondary carboxamide  . It is also related to or classified as pyrazoles , toluenes , monoazo compound , aromatic amide .
The molecule C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@@H]1CN(C)CC4=CC=C(C=C4)OC)[C@@H](C)CO C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@@H]1CN(C)CC4=CC=C(C=C4)OC)[C@@H](C)CO is N-[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-2-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-(4-morpholinyl)propanamide. Its functional parent is beta-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .
The molecule Oc1cc(C([O-])=O)c(O)c2ccccc12 Oc1cc(C([O-])=O)c(O)c2ccccc12 is A hydroxy monocarboxylic acid anion that is the conjugate base of 1,4-dihydroxy-2-naphthoic acid. It has the role of Escherichia coli metabolite . Its functional parent is 2-naphthoate . It is also related to or classified as hydroxy monocarboxylic acid anion .
The molecule CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OP(=O)(O)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)NC(=O)C)OP(=O)(O)OCCCN)CO)CO)O)O is an amino sugar phosphate that is 4-O-(N-acetyl-alpha-D-glucosaminylphospho)-N-acetyl-alpha-D-glucosamine linked glycosidically to a (3-aminopropoxy)(hydroxy)phosphoryl group. It is a conjugate acid of a 4-O-(2-acetamido-2-deoxy-alpha-D-glucosylphospho)-2-acetamido-2-deoxy-alpha-D-glucosyl 3-aminopropyl phosphate(2-).
The molecule C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=C(C2=O)C(=CC(=C3CC=C(C)C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)C5=CC=C(C=C5)OC)O)O)O is a member of the class of flavonols that is kaempferol which is substituted at position 8 by a 3-methylbut-2-en-1-yl group and in which the hydroxy groups at positions 3, 4', and 7 have been converted to the corresponding 6-deoxy-alpha-L-mannopyranoside, methyl ether, and beta-D-glucopyranoside, respectively. A phoshphodiesterase-5 inhibitor, it is obtained from several species of plants in the genus Epimedium and is thought to be the main active ingredient of the Chinese herbal medicine Herba Epimedii (yinyanghuo). It has a role as a bone density conservation agent, a phytoestrogen, an EC 3.1.4.35 (3',5'-cyclic-GMP phosphodiesterase) inhibitor and an antioxidant. It is a glycosyloxyflavone and a member of flavonols.
The molecule C(C(CC([O-])=O)OC(C(C(=O)[O-])C)=O)[N+](C)(C)C C(C(CC([O-])=O)OC(C(C(=O)[O-])C)=O)[N+](C)(C)C is A dicarboxylic acid monoanion that is the conjugate base of O-methylmalonylcarnitine; major species at pH 7.3. It is also related to or classified as dicarboxylic acid monoanion .