anonymous041/ChEBI-Augmented huggingface dataset:
The molecule CC1=CC(=C(C=C1)N=NC2=C3C=CC(=CC3=CC(=C2O)S(=O)(=O)[O-])S(=O)(=O)[O-])C.[Na+].[Na+] is an organic sodium salt that is the disodium salt of 4-[(2,4-dimethylphenyl)diazenyl]-3-hydroxynaphthalene-2,7-disulfonic acid. Its use is largely confined to Masson's trichrome, where it gives a slight orange shading to the red of the cytoplasmic structures. It has a role as a histological dye, a cardiotoxic agent and a carcinogenic agent. It contains a 4-[(2,4-dimethylphenyl)diazenyl]-3-hydroxynaphthalene-2,7-disulfonate.
The molecule N1C2=C(C=CC=C2)C=CC2=C1C=CC=C2 N1C2=C(C=CC=C2)C=CC2=C1C=CC=C2 is A mancude organic heterotricyclic parent that consists of a seven-membered nitrogen hetrocycle fused with two benzene rings. It has the role of marine xenobiotic metabolite .  It is also related to or classified as dibenzoazepine  . It is also related to or classified as mancude organic heterotricyclic parent .
The molecule C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCCCCCCCCC(=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)O)O is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate groups of oscr#28-CoA; major species at pH 7.3. It is a conjugate base of an oscr#28-CoA.
The molecule O1[C@@H]([C@@H](O)[C@H](O)[C@H](O)[C@H]1OC[C@H]2O[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]3NC(=O)C)CO O1[C@@H]([C@@H](O)[C@H](O)[C@H](O)[C@H]1OC[C@H]2O[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]3NC(=O)C)CO is an amino trisaccharide consisting of a 2-acetamido-2-deoxy-beta-D-glucopyranose residue and two alpha-D-mannopyranose residues joined in sequence by (1->6) glycosidic bonds. Its functional parent is beta-D-GlcpNAc-(1->6)-alpha-D-Manp . Its functional parent is alpha-D-Manp-(1->6)-alpha-D-Manp . It is also related to or classified as acetamides , amino trisaccharide .
The molecule O1[C@@H]([C@H](O)[C@@H]([C@H]([C@@H]1OP(=O)(O)OC\C=C(\C)/CC\C=C(\C)/CC\C=C(\C)/CC\C=C(\C)/CC/C=C(\CC\C=C(\C)/CC\C=C(\C)/CC\C=C(\C)/CC\C=C(\C)/CC\C=C(\CC\C=C(\CCC=C(C)C)/C)/C)/C)O)O)C(O)=O O1[C@@H]([C@H](O)[C@@H]([C@H]([C@@H]1OP(=O)(O)OC\C=C(\C)/CC\C=C(\C)/CC\C=C(\C)/CC\C=C(\C)/CC/C=C(\CC\C=C(\C)/CC\C=C(\C)/CC\C=C(\C)/CC\C=C(\C)/CC\C=C(\CC\C=C(\CCC=C(C)C)/C)/C)/C)O)O)C(O)=O is A galactosiduronic acid resulting from the formal condensation of the anomeric hydroxy group of beta-D-galactopyranuronic acid with the phosphate group of ditrans,polycis-dodecaprenyl phosphate. Its functional parent is ditrans,polycis-dodecaprenyl phosphate . It is a conjugate acid of ditrans,polycis-dodecaprenyl phosphate-GalA(2-) . It is also related to or classified as galactosiduronic acid .
The molecule [NH3+]CCCC[NH2+]CCC[NH2+]CCC[NH3+] [NH3+]CCCC[NH2+]CCC[NH2+]CCC[NH3+] is tetraanion of thermospermine arising from protonation of all four amino groups; major species at pH 7.3. It is a conjugate acid of thermospermine . It is also related to or classified as ammonium ion derivative .
The molecule C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C(=O)NC3=C(ON=C3C)C)[C@H](C)CO C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C(=O)NC3=C(ON=C3C)C)[C@H](C)CO is 3-(3,5-dimethyl-4-isoxazolyl)-1-[[(8R,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]-1-methylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule CC(C)C[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)N)C(=O)O)N is a tripeptide composed of L-leucine, L-aspartic acid and L-glutamine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-leucine, a L-aspartic acid and a L-glutamine.
The molecule CC1=CC2=CC3=CC(=CC(=C3C(=C2C(=O)O1)O)O)O is a naphtho-gamma-pyrone that is 1H-benzo[g]isochromen-1-one substituted by a methyl group at position 3 and hydroxy groups at positions 7, 9 and 10. It has a role as a fungal metabolite. It is a heptaketide, a member of phenols, a lactone and a naphtho-alpha-pyrone.
The molecule [C@H]1([C@H](CC(O1)O)O)COP([O-])(=O)[O-] [C@H]1([C@H](CC(O1)O)O)COP([O-])(=O)[O-] is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of 2-deoxy-D-ribose 5-monophosphate; major microspecies at pH 7.3. It is also related to or classified as organophosphate oxoanion .
The molecule 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)NC4=CC=CC5=CC=CC=C54 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)NC4=CC=CC5=CC=CC=C54 is N-[(3R,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[(1-naphthalenylamino)-oxomethyl]amino]methyl]-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 C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)C3=CC4=C(C=C3)C=CN4C)[C@H](C)CO C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)C3=CC4=C(C=C3)C=CN4C)[C@H](C)CO is N-[[(8S,9R)-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,1-dimethyl-6-indolecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule CC1CN(CCN1)C2=C(C=C3C(=C2)N(C=C(C3=O)C(=O)O)C4=C(C=C(C=C4)F)F)F is a quinolone that is 4-oxo-1,4-dihydroquinoline-3-carboxylic acid which is substituted at positions 1, 6, and 7 by 2,4-difluorophenyl, fluorine, and 3-methylpiperazin-1-yl groups, respectively. It is a quinolone, an amino acid, a monocarboxylic acid, an organofluorine compound, a secondary amino compound, a tertiary amino compound, a N-arylpiperazine and a quinolone antibiotic.
The molecule C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CCCCC3)O[C@@H]1CN(C)C(=O)C4=CC=C(C=C4)F)[C@H](C)CO C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CCCCC3)O[C@@H]1CN(C)C(=O)C4=CC=C(C=C4)F)[C@H](C)CO is N-[[(4R,5S)-8-(1-cyclohexenyl)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-4-fluoro-N-methylbenzamide. It is also related to or classified as organohalogen compound  . It is also related to or classified as carbonyl compound .
The molecule C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OC(=O)CCC(=O)O)C)C is a dicarboxylic acid monoester resulting from the formal condensation of the hydroxy group of cholesterol with one of the carboxy groups of succinic acid. A detergent that is often used to replace cholesterol in protein crystallography, biochemical studies of proteins, and pharmacology. It has a role as a detergent. It is a cholestane ester, a dicarboxylic acid monoester and a hemisuccinate. It derives from a cholesterol.
The molecule [H][C@]12CC[C@]3(C)C(=O)CC[C@@]3([H])[C@]1([H])CCc1cc(OS(O)(=O)=O)ccc21 [H][C@]12CC[C@]3(C)C(=O)CC[C@@]3([H])[C@]1([H])CCc1cc(OS(O)(=O)=O)ccc21 is A steroid sulfate that is the 3-sulfate of estrone. It has the role of mouse metabolite . It has the role of human metabolite . Its functional parent is estrone . It is a conjugate acid of estrone 3-sulfate(1-) .  It is also related to or classified as 17-oxo steroid  . It is also related to or classified as steroid sulfate .
The molecule Oc1ccc(cc1)[C@H]1Oc2cc(O)cc(O)c2C(=O)[C@@H]1[C@H]1[C@@H](Oc2cc(O)cc(O)c2C1=O)c1ccc(O)cc1 Oc1ccc(cc1)[C@H]1Oc2cc(O)cc(O)c2C(=O)[C@@H]1[C@H]1[C@@H](Oc2cc(O)cc(O)c2C1=O)c1ccc(O)cc1 is A biflavonoid that consists of two units of 5,7,4'-trihydroxyflavanone joined together at position 3 and 3''. It has the role of plant metabolite . It is also related to or classified as hydroxyflavone , biflavonoid .
The molecule O=C1O[C@@H](CC=2C1=C(O)C3=C(O)C=C(OC)C=C3C2)CC(O)CC(O)CC(O)CC(O)C O=C1O[C@@H](CC=2C1=C(O)C3=C(O)C=C(OC)C=C3C2)CC(O)CC(O)CC(O)CC(O)C is Monapinone C. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .
The molecule CC[C@@H]1[C@@H](C[C@H]2[C@H]1C=C[C@H]3[C@@H]2C[C@@H]/4[C@@H]3C/C=C\\C(=O)NCCC[C@H]5C(=O)/C(=C(\\C=C4)/O)/C(=O)N5)C is a polyketide macrolactam containing a tetramic acid (pyrrolidine-2,4-dione) ring system. It is isolated from Streptomyces as an antibiotic with antiprotozoal and cytotoxic activities. It has a role as an antimicrobial agent, an antiprotozoal drug, an antineoplastic agent, an apoptosis inducer and a bacterial metabolite. It is a lactam, an azamacrocycle, an enone, a polyketide and an organic heteropentacyclic compound.
The molecule CC(=O)N1CCN(CC1)c1ccc(OC[C@H]2CO[C@@](Cn3ccnc3)(O2)c2ccc(Cl)cc2Cl)cc1 CC(=O)N1CCN(CC1)c1ccc(OC[C@H]2CO[C@@](Cn3ccnc3)(O2)c2ccc(Cl)cc2Cl)cc1 is A cis-1-acetyl-4-(4-{[2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)piperazine which dioxolane moiety has (2R,4S)-configuration. It is also related to or classified as cis-1-acetyl-4-(4-{[2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)piperazine .
The molecule O1C=2C(C(=O)C(OC)=C1C3=CC(OC)=C(OC)C=C3)=C(O)C(OC)=C(OC)C2OC O1C=2C(C(=O)C(OC)=C1C3=CC(OC)=C(OC)C=C3)=C(O)C(OC)=C(OC)C2OC is 5-Hydroxy-3,3',4',6,7,8-hexamethoxyflavone. It is also related to or classified as ether  . It is also related to or classified as flavonoids .
The molecule C[C@H](N)P(=O)(O)O is an optically active phosphonic acid having a 1-aminoethyl group attached to the phosphorus. It is a member of phosphonic acids and a primary amino compound. It derives from a phosphonic acid. It is an enantiomer of a (S)-(1-aminoethyl)phosphonic acid.
The molecule C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc4c([O-])cc(O)cc4[o+]c3-c3ccc(O)c(O)c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc4c([O-])cc(O)cc4[o+]c3-c3ccc(O)c(O)c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O is an oxonium betaine that is the conjugate base of cyanidin 3-O-rutinoside, arising from selective deprotonation of the 5-hydroxy group on the chromene ring; major species at pH 7.3. It is also related to or classified as oxonium betaine .
The molecule OC(=O)CCc1ccccc1O OC(=O)CCc1ccccc1O is A monocarboxylic acid that is propionic acid in which one of the hydrogens at position 3 is substituted by a 2-hydroxyphenyl group. It has the role of plant metabolite . It has the role of human xenobiotic metabolite . It has the role of fungal xenobiotic metabolite . It has the role of bacterial xenobiotic metabolite . Its functional parent is propionic acid . It is a conjugate acid of 3-(2-hydroxyphenyl)propanoate .  It is also related to or classified as phenols  . It is also related to or classified as monocarboxylic acid .
The molecule [C@H](C)(C1=C2C(=CC=C1)C=CC=C2)N3CCC(CC3)C(=O)NCC4=CC5=C(C=C4)OCO5 [C@H](C)(C1=C2C(=CC=C1)C=CC=C2)N3CCC(CC3)C(=O)NCC4=CC5=C(C=C4)OCO5 is N-(1,3-Benzodioxol-5-ylmethyl)-1-[(1S)-1-naphthalen-1-ylethyl]piperidine-4-carboxamide. It has the role of anticoronaviral agent . It is also related to or classified as naphthalenes .
The molecule [C@H]1(C([C@@H](C(=O)C(C1=O)O)O)O)O is a beta-diketone obtained by formal oxidation of the 2 and 4 hydroxy groups of scyllo-inositol to the corresponding ketones. It has a role as a bacterial metabolite and a marine metabolite. It is a tetrahydroxycyclohexanone and a beta-diketone. It derives from a scyllo-inositol.
The molecule C1C[C@H](N(C1)C(=O)[C@H](CCCN=C(N)N)N)C(=O)O is a dipeptide obtained by formal condensation of the carboxy group of L-arginine with the amino group of L-proline. It derives from a L-arginine and a L-proline.
The molecule CCC(/C=C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)O)O is a hydroxyicosapentaenoic acid that consists of 5Z,8Z,11Z,14Z,16E-icosapentaenoic acid with the hydroxy group located at position 18. It has a role as a human xenobiotic metabolite. It is a conjugate acid of a 18-HEPE(1-).
The molecule CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5NC(C)=O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5NC(C)=O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5NC(C)=O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5NC(C)=O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O is an amino oligosaccharide in which two N-acetyl-beta-D-galactosaminyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl units are linked alpha(1->3) and alpha(1->6) to the mannose residue of a beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosyl-(1->4)-N-acetyl-beta-D-glucose trisaccharide. It has the role of epitope . It is also related to or classified as beta-D-GalpNAc-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-[beta-D-GalpNAc-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-D-GlcpNAc  . It is also related to or classified as galactosamine oligosaccharide , glucosamine oligosaccharide , amino oligosaccharide .
The molecule O=C1C2=CC(=O)CC[C@@]2([C@@]3(O)C=C[C@]4([C@]5(C3=C1)O[C@@]6(OC(C)(C)[C@H]([C@H]6O)C)[C@@H](C)[C@H]4CC5)C)C O=C1C2=CC(=O)CC[C@@]2([C@@]3(O)C=C[C@]4([C@]5(C3=C1)O[C@@]6(OC(C)(C)[C@H]([C@H]6O)C)[C@@H](C)[C@H]4CC5)C)C is Blazeispirol Y. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .
The molecule C([C@@H](C(=O)[O-])[NH3+])OP(=O)([O-])OCC(CO)O is a organophosphate oxoanion that is the conjugate base of glycerol 1-phosphoserine; major species at pH 7.3. It is a conjugate base of a glycerol 1-phosphoserine.
The molecule COc1c(cc(O)c2C(=O)C=CC(=O)c12)[C@H](CC=C(C)C)OC(C)=O COc1c(cc(O)c2C(=O)C=CC(=O)c12)[C@H](CC=C(C)C)OC(C)=O is Echinone.  It is also related to or classified as acetate ester  . It is also related to or classified as hydroxy-1,4-naphthoquinone .
The molecule CC1=CC(=C2C(=C1)O[C@@]3([C@@H](C=CC=C3C2=O)OC(=O)C)C(=O)OC)O is a member of the class xanthones which consists of a dihydroxanthone skeleton substituted by a acetyloxy group at position 4, a hydroxy group at position 8, a methyl group at position 6 and a methoxycarbonyl group at position 4a (the 4R,4aS stereoisomer). It is isolated from Penicillium and exhibits potent antitumour activity against both human and murine tumour cell lines. It has a role as an antineoplastic agent, an antimicrobial agent and a Penicillium metabolite. It is a diester, a member of xanthones, a member of phenols, an acetate ester and a methyl ester.
The molecule CCCCCCCCCCCCCCCCCC(=O)CC(O)=O CCCCCCCCCCCCCCCCCC(=O)CC(O)=O is A long-chain fatty acid that is icosanoic acid in which the hydrogens at the beta-position are replaced by an oxo group. Its functional parent is icosanoic acid . It is also related to or classified as long-chain fatty acid  . It is also related to or classified as 3-oxo monocarboxylic acid .
The molecule C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC(C)C)C(=O)N(C[C@@H]1OC)C)C)CC3=CC=CC=C3 C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC(C)C)C(=O)N(C[C@@H]1OC)C)C)CC3=CC=CC=C3 is 1-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(phenylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-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 CSC/C=N/O is an aliphatic aldoxime resulting from the formal condensation of 2-(methylsulfanyl)acetaldehyde with hydroxylamine. It is an aliphatic aldoxime and a methyl sulfide. It derives from a (methylsulfanyl)acetaldehyde.
The molecule CCCCCCCCC/C=C/CCC[C@H]([C@H]([C@H](CO)[NH3+])O)O is a cationic sphingoid that is the conjugate acid of 4-hydroxysphing-8-enine, obtained by protonation of the primary amino function; major species at pH 7.3. It is a conjugate base of a 4-hydroxy-8-sphingenine.
The molecule CC(CN1C=CC2=CC(=C(C=C21)Cl)F)N CC(CN1C=CC2=CC(=C(C=C21)Cl)F)N is A member of the class of indoles that is 6-chloro-5-fluoroindole in which the hydrogen attached to the nitrogen has been replaced by a 2-aminopropyl group.  It is also related to or classified as organochlorine compound  . It is also related to or classified as organofluorine compound  . It is also related to or classified as indoles , primary amino compound .
The molecule CN1CCC(=CC1)c1ccccc1 CN1CCC(=CC1)c1ccccc1 is A tetrahydropyridine that is 1,2,3,6-tetrahydropyridine substituted by a methyl group at position 1 and a phenyl group at position 4. It has the role of neurotoxin . It is also related to or classified as methylpyridines , tetrahydropyridine , phenylpyridine .
The molecule O=C1N[C@@H](C(=O)N[C@H]1CC(C)C)CCC(=O)NCCC2=CC=CC=C2 O=C1N[C@@H](C(=O)N[C@H]1CC(C)C)CCC(=O)NCCC2=CC=CC=C2 is 3-[(2R,5S)-5-(2-methylpropyl)-3,6-dioxopiperazin-2-yl]-N-(2-phenylethyl)propanamide. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .
The molecule N[C@@H](CCCCn1cccc2nc(NCCC[C@H](N)C(O)=O)nc12)C(O)=O N[C@@H](CCCCn1cccc2nc(NCCC[C@H](N)C(O)=O)nc12)C(O)=O is an imidazopyridine having norleucine and ornithine residues attached via their side-chains at the 4- and 2-positions respectively. It has the role of cross-linking reagent . It has the role of biomarker . It is also related to or classified as imidazopyridine , non-proteinogenic L-alpha-amino acid .
The molecule C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)NC3=C(ON=C3C)C)[C@H](C)CO C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)NC3=C(ON=C3C)C)[C@H](C)CO is 3-(3,5-dimethyl-4-isoxazolyl)-1-[[(8S,9R)-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]-1-methylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule CC(C)CCCC(C)CCCC(C)CCCC(C)C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O is a multi-methyl-branched fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of pristanic acid. It has a role as a human metabolite. It is a long-chain fatty acyl-CoA, a multi-methyl-branched fatty acyl-CoA and an 11,12-saturated fatty acyl-CoA. It derives from a pristanic acid. It is a conjugate acid of a pristanoyl-CoA(4-).
The molecule O=C1C(OC)=CC(=O)C2=C1C=C3C[C@@H]4[C@@H](O[C@@H]5O[C@@H]([C@@H](O[C@@H]6O[C@H]([C@@H](O[C@@H]7O[C@H]([C@@H](O[C@@H]8O[C@H]([C@@H](OC(=O)C(C(=O)O)(C)C)CC8)C)CC7)C)CC6)C)CC5)C)C(=O)C(=C([C@@]4(C(C3=C2O)=O)O[C@@H]9O[C@@H]([C@@H](O[C@@H]%10O[C@@H]([C@@H](O)CC%10)C)CC9)C)O)C(=O)C O=C1C(OC)=CC(=O)C2=C1C=C3C[C@@H]4[C@@H](O[C@@H]5O[C@@H]([C@@H](O[C@@H]6O[C@H]([C@@H](O[C@@H]7O[C@H]([C@@H](O[C@@H]8O[C@H]([C@@H](OC(=O)C(C(=O)O)(C)C)CC8)C)CC7)C)CC6)C)CC5)C)C(=O)C(=C([C@@]4(C(C3=C2O)=O)O[C@@H]9O[C@@H]([C@@H](O[C@@H]%10O[C@@H]([C@@H](O)CC%10)C)CC9)C)O)C(=O)C is Cervimycin A.  It is also related to or classified as glycoside  . It is also related to or classified as anthraquinone .
The molecule CC(C)C[C@H]1COCC2=CN(CC[C@H](C(=O)N1)CC3=CC=C(C=C3)OC)N=N2 CC(C)C[C@H]1COCC2=CN(CC[C@H](C(=O)N1)CC3=CC=C(C=C3)OC)N=N2 is (4R,7S)-4-[(4-methoxyphenyl)methyl]-7-(2-methylpropyl)-9-oxa-1,6,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-dien-5-one. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)C1OC=2C3=C4C(OC2C5=CC(OC)=C(O)C(OC)=C5)=CC(=[OH+])C=C4OC(=C3)C(O)=O)COC(=O)/C=C/C6=CC=C(O)C=C6 O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)C1OC=2C3=C4C(OC2C5=CC(OC)=C(O)C(OC)=C5)=CC(=[OH+])C=C4OC(=C3)C(O)=O)COC(=O)/C=C/C6=CC=C(O)C=C6 is P-Coumaroyl vitisin A. It is also related to or classified as glycoside  . It is also related to or classified as flavonoid  .
The molecule C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(C(=C3C(=C2)OC(=CC3=O)C4=CC(=C(C=C4)O)O)O)OC)O)O)O is a glycosyloxyflavone that is luteolin substituted by a methoxy group at position 6 and an alpha-L-rhamnosyl moiety at position 7 via a glycosidic linkage. It is an alpha-L-rhamnoside, a trihydroxyflavone, a monomethoxyflavone, a monosaccharide derivative and a glycosyloxyflavone. It derives from a luteolin.
The molecule [H][C@]12CC[C@]3(C)[C@H](O)CC[C@@]3([H])[C@]1([H])CCc1cc(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)ccc21 [H][C@]12CC[C@]3(C)[C@H](O)CC[C@@]3([H])[C@]1([H])CCc1cc(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)ccc21 is A steroid glucosiduronic acid that is 17alpha-estradiol having a single beta-D-glucuronic acid residue attached at position 3. Its functional parent is 17alpha-estradiol . It is a conjugate acid of 17alpha-estradiol 3-glucosiduronate . It is also related to or classified as steroid glucosiduronic acid .
The molecule NC(=O)CNC(=O)[C@H](CS)NC(=O)CC[C@H]([NH3+])C([O-])=O NC(=O)CNC(=O)[C@H](CS)NC(=O)CC[C@H]([NH3+])C([O-])=O is zwitterionic form of glutathione amide having an anionic carboxy group and a protonated amino group; major species at pH 7.3. It is also related to or classified as amino-acid zwitterion .
The molecule C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)C3=NOC(=C3)C4=CC=CC=C4)[C@@H](C)CO C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)C3=NOC(=C3)C4=CC=CC=C4)[C@@H](C)CO is N-[[(8S,9R)-6-[(2S)-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-methyl-5-phenyl-3-isoxazolecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule C1=C(C(=O)NC(=C1C2=C(NC(=O)C(=C2)O)O)O)O is a bipyridine that is 3,3'-bipyridine bearing six hydroxy groups at positions 2, 2', 5, 5', 6 and 6'. It derives from a 2,3,6-trihydroxypyridine.
The molecule COC1=CC=C(C=C1)C2=COC3=CC(=CC(=C3C2=O)[O-])O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)CC(=O)[O-])O)O)O is a flavonoid oxoanion that is a dianionic form of biochanin A 7-O-(6-O-malonyl-beta-D-glucoside). It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a flavonoid oxoanion and a 3-oxo monocarboxylic acid anion. It is a conjugate base of a biochanin A 7-O-beta-D-glucoside 6''-O-malonate.
The molecule O(C1=CC(=CC(OC)=C1O)C)C O(C1=CC(=CC(OC)=C1O)C)C is 2,6-Dimethoxy-4-methylphenol. It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .
The molecule NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(OC(CCCCCCC)=O)[O-])[C@@H](O)[C@H]3O NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(OC(CCCCCCC)=O)[O-])[C@@H](O)[C@H]3O is A fatty acyl-AMP(1-) obtained by deprotonation of the phosphate OH group of octanoyl-AMP; the major species at pH 7.3. It is also related to or classified as saturated fatty acyl-AMP(1-)  . It is also related to or classified as medium-chain fatty acyl-AMP(1-)  .
The molecule OC[C@H]1O[C@H](C[C@@H]1O)n1cc(CO)c(=O)[nH]c1=O OC[C@H]1O[C@H](C[C@@H]1O)n1cc(CO)c(=O)[nH]c1=O is A pyrimidine 2'-deoxyribonucleoside composed of 2'-deoxyuridine having a 5-hydroxymethyl substituent. Its functional parent is 5-hydroxymethyluracil . It is also related to or classified as pyrimidine 2'-deoxyribonucleoside .
The molecule CCCCCCCCCCCCCCCCCCCCCCCC[C@H]([C@@H](CCCCCCCCCCCCCCCC1CC1CCCCCCCCCCC2CC2CCCCCCCCCCCCCCCCCC)O)C(=O)O is a C76 mycolic acid having a C50 meromycolic chain and a saturated C26 alpha-branch. It is produced by Mycobacterium tuberculosis H37Ra. It has a role as a bacterial metabolite. It is a mycolic acid and a hydroxy fatty acid. It is a conjugate acid of a 2R-2-[(1R)-1-hydroxy-16-{2-[10-(2-octadecylcyclopropyl)decyl]cyclopropyl}hexadecyl]hexacosanoate.
The molecule O=C1C2=C(O)C3=C([C@@H](O[C@@H]4O[C@H]([C@@H](O[C@@H]5O[C@H]([C@@H](O[C@@H]6O[C@H]([C@@H](O)CC6)C)CC5)C)[C@H](C4)N(C)C)C)[C@@](O)(CC)CC3)C(=C2C(=O)C=7C1=C(O)C=CC7)O O=C1C2=C(O)C3=C([C@@H](O[C@@H]4O[C@H]([C@@H](O[C@@H]5O[C@H]([C@@H](O[C@@H]6O[C@H]([C@@H](O)CC6)C)CC5)C)[C@H](C4)N(C)C)C)[C@@](O)(CC)CC3)C(=C2C(=O)C=7C1=C(O)C=CC7)O is Cosmomycin A. It is also related to or classified as quinone  . It is also related to or classified as tetracenes .