The molecule <smiles>COC1=CC=C(C=C1)C(=O)[O-]</smiles> is a methoxybenzoate that is the conjugate base of 4-methoxybenzoic acid. It has a role as a plant metabolite. It derives from a benzoate. It is a conjugate base of a 4-methoxybenzoic acid.


The molecule <smiles>COc1cc(C=O)cc2c3ccccc3[nH]c12</smiles> <smiles>COc1cc(C=O)cc2c3ccccc3[nH]c12</smiles> is Murrayanine. It has the role of metabolite . It is also related to or classified as carbazoles .


The molecule <smiles>S1C=C1</smiles> <smiles>S1C=C1</smiles> is thiirene. It is also related to or classified as mancude organic heteromonocyclic parent , organosulfur heterocyclic compound , monocyclic heteroarene .


The molecule <smiles>O[C@@H](CC[NH2+][C@@H](CC[NH+]1CC[C@H]1C([O-])=O)C([O-])=O)C([O-])=O</smiles> <smiles>O[C@@H](CC[NH2+][C@@H](CC[NH+]1CC[C@H]1C([O-])=O)C([O-])=O)C([O-])=O</smiles> is conjugate base of 2'-deoxymugineic acid. It is also related to or classified as tricarboxylic acid trianion , amino-acid zwitterion .


The molecule <smiles>C[C@H]1CN[C@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)F)C(=O)N(C[C@H]1OC)C)C</smiles> <smiles>C[C@H]1CN[C@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)F)C(=O)N(C[C@H]1OC)C)C</smiles> is 4-fluoro-N-[(5S,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1=C(C=C(C(=C1I)[O-])I)CC(=O)C(=O)[O-]</smiles> is the conjugate base of (3,5-diiodo-4-hydroxyphenyl)pyruvic acid; major species at pH 7.3. It is a conjugate base of a (3,5-diiodo-4-hydroxyphenyl)pyruvic acid.


The molecule <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)CC4=CC(=O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C)[C@H](C)CCC([O-])=O</smiles> <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)CC4=CC(=O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C)[C@H](C)CCC([O-])=O</smiles> is conjugate base of 7alpha,12alpha-dihydroxy-3-oxochol-4-en-24-oic acid.  It is also related to or classified as carboxylic acid anion  . It is also related to or classified as steroid acid anion .


The molecule <smiles>CC(C)=CCc1c(O)c(C=O)cc2c3ccc(O)cc3[nH]c12</smiles> <smiles>CC(C)=CCc1c(O)c(C=O)cc2c3ccc(O)cc3[nH]c12</smiles> is 7-Hydroxyheptaphylline. It has the role of metabolite . It is also related to or classified as carbazoles .


The molecule <smiles>C1=CC(=C(C=C1C(CN)O)O)O</smiles> is a catecholamine in which C-1 of the aminoethyl side-chain is hydroxy-substituted. It has a role as a human xenobiotic metabolite.


The molecule <smiles>C[C@@H](C(=O)NCCOC(=O)C[C@](CC(=O)O)(C(=O)O)O)N1C(=O)CCC1(C(=O)O)O.[Fe]</smiles> is an iron coordination entity comprising equimolar amounts of iron(3+) and vibrioferrin(3-). It contains an iron(3+) and a vibrioferrin(3-).


The molecule <smiles>O([C@@H]1[C@H](O[C@]2(O[C@H]([C@H](NC(=O)C)[C@@H](O)C2)[C@H](O)[C@H](O)CO)C(O)=O)[C@@H](O)[C@@H](O[C@@H]1CO)O[C@H]3[C@H](O)[C@@H](O)C(O[C@@H]3CO)O)[C@@H]4O[C@@H]([C@H](O)[C@H](O[C@@H]5O[C@@H]([C@H](O)[C@H](O[C@]6(O[C@H]([C@H](NC(=O)C)[C@@H](O)C6)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]5O)CO)[C@H]4NC(=O)C)CO</smiles> <smiles>O([C@@H]1[C@H](O[C@]2(O[C@H]([C@H](NC(=O)C)[C@@H](O)C2)[C@H](O)[C@H](O)CO)C(O)=O)[C@@H](O)[C@@H](O[C@@H]1CO)O[C@H]3[C@H](O)[C@@H](O)C(O[C@@H]3CO)O)[C@@H]4O[C@@H]([C@H](O)[C@H](O[C@@H]5O[C@@H]([C@H](O)[C@H](O[C@]6(O[C@H]([C@H](NC(=O)C)[C@@H](O)C6)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]5O)CO)[C@H]4NC(=O)C)CO</smiles> is (2S,4S,5R,6R)-5-Acetamido-2-[(2R,3R,4S,5S,6R)-2-[(2S,3R,4R,5R,6R)-3-acetamido-2-[(2R,3S,4R,5R,6S)-4-[(2S,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-5-hydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid. It is a conjugate acid of alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->3)-GalpNAc-(1->4)-[alpha-Neup5Ac-(2->3)]-beta-D-Galp-(1->4)-D-Glcp(2-) . It is also related to or classified as neuraminic acids .


The molecule <smiles>C[N+]12CCC3=CC4=C(C(=C3[C@@H]1[C@H](C5=C(C2)C(=C(C=C5)OC)OC)O)O)OCO4</smiles> is a quaternary ammonium ion resulting from the methylation of the amino group of (S)-canadine in which the hydrogen at position 1 and the pro-S hydrogen at position 13 have been replaced by hydroxy groups. It derives from a (S)-canadine.


The molecule <smiles>COC1=CC(=C(C=C1)Cl)S(=O)(=O)NC(=O)C2=CN3C=C(C=C(C3=N2)Cl)C(F)(F)F</smiles> is a member of the class of imidazopyridines that is the amide formed from the formal condensation of the carboxy group of 8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylic acid with the sulfonamide nitrogen of 2-chloro-5-methoxybenzene-1-sulfonamide. It has a role as a nematicide and an agrochemical. It is a monocarboxylic acid amide, an aromatic amide, a monomethoxybenzene, a member of monochlorobenzenes, an organofluorine pesticide, an imidazopyridine and a N-sulfonylcarboxamide.


The molecule <smiles>Oc1cc(C=O)cc2c3ccccc3[nH]c12</smiles> <smiles>Oc1cc(C=O)cc2c3ccccc3[nH]c12</smiles> is O-Demethylmurrayanine. It has the role of metabolite . It is also related to or classified as carbazoles .


The molecule <smiles>C1=CC=C2C(=C1)C(C(=O)N2)CC(=O)N[C@@H](CC(=O)O)C(=O)O</smiles> is an N-acyl-L-aspartic acid in which the acyl group is specified as 2-oxindole-3-acetyl. It has a role as a Brassica napus metabolite. It is a member of oxindoles and a N-acyl-L-aspartic acid. It derives from a 2-oxindole-3-acetic acid.


The molecule <smiles>C(C(=O)O)(N)NC(=O)N</smiles> is allantoic acid in which one of the aminocarbonyl groups is replaced by hydrogen. It is a member of ureas and a non-proteinogenic alpha-amino acid. It is a tautomer of a 2-ureidoglycine zwitterion.


The molecule <smiles>CC(C)(C=C)C1=CC(=C2C(=C1O)C(=O)C3=C(O2)C4=C(C=C3)C=CO4)O</smiles> is an organic heteropentacyclic compound that is 6H-furo[3,2-c]xanthen-6-one substituted by hydroxy groups at positions 7 and 10 and a 2-methylbut-3-en-2-yl group at position 8. Isolated from the woods of Garcinia subelliptica, it exhibits antioxidant activity. It has a role as a metabolite and an antioxidant. It is a cyclic ether, a cyclic ketone, an organic heterotetracyclic compound and a polyphenol.


The molecule <smiles>C[C@H]1OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(N)nc2=O)[C@H](O)[C@@H](O)C1=O</smiles> <smiles>C[C@H]1OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(N)nc2=O)[C@H](O)[C@@H](O)C1=O</smiles> is CDP-4-dehydro-6-deoxy-D-glucose. Its functional parent is CDP-D-glucose . It is a conjugate acid of CDP-4-dehydro-6-deoxy-D-glucose(2-) . It is also related to or classified as CDP-sugar  . It is also related to or classified as secondary alpha-hydroxy ketone  .


The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3CCC3)C(=O)N(C[C@H]1OC)C)C)C(=O)COC</smiles> <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3CCC3)C(=O)N(C[C@H]1OC)C)C)C(=O)COC</smiles> is N-[(4S,7S,8S)-8-methoxy-5-(2-methoxy-1-oxoethyl)-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclobutanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>COc1ccc2c(c1)[nH]c1c(O)cc(C=O)cc21</smiles> <smiles>COc1ccc2c(c1)[nH]c1c(O)cc(C=O)cc21</smiles> is 3-Formyl-1-hydroxy-7-methoxycarbazole. It has the role of metabolite . It is also related to or classified as carbazoles .


The molecule <smiles>C(C(C(CCl)Cl)Cl)Cl</smiles> is a chloroalkane that is butane substituted by chloro groups at positions 1,2,3 and 4. It has a role as a human metabolite. It is a chloroalkane and a volatile organic compound.


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OCCOCC([C@@H]1[C@@H](C(CO1)OCCO)OCCO)OCCO</smiles> is a polymer composed of PEG-ylated sorbitan, where the total number of poly(ethylene glycol) units is 20 (w + x + y + z = 20) and a single terminal is capped by a palmitoyl group. It has a role as a nonionic surfactant.


The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3CCC3)C(=O)N(C[C@H]1OC)C)C)C(=O)COC</smiles> <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3CCC3)C(=O)N(C[C@H]1OC)C)C)C(=O)COC</smiles> is N-[(4S,7R,8S)-8-methoxy-5-(2-methoxy-1-oxoethyl)-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclobutanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])C=CC4=CC(=O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C)[C@H](C)CCC([O-])=O</smiles> <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])C=CC4=CC(=O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C)[C@H](C)CCC([O-])=O</smiles> is conjugate base of 12alpha-hydroxy-3-oxochola-4,6-dien-24-oic acid.  It is also related to or classified as carboxylic acid anion  . It is also related to or classified as steroid acid anion .


The molecule <smiles>COC(=O)c1cc(O)c2[nH]c3ccccc3c2c1</smiles> <smiles>COC(=O)c1cc(O)c2[nH]c3ccccc3c2c1</smiles> is Clausine E. It has the role of metabolite . It is also related to or classified as carbazoles .


The molecule <smiles>CC(=O)[C@H]([C@@H](C(=O)COP(=O)([O-])[O-])O)O</smiles> is dianion of 1-deoxy-D-threo-hexo-2,5-diulose 6-phosphate arising from deprotonation of both of the phosphate OH groups. It is a conjugate base of a 1-deoxy-D-threo-hexo-2,5-diulose 6-phosphate.


The molecule <smiles>COC1=CC=CC(=C1O)/C=N/NC2=CC=CC=N2</smiles> is a hydrazone obtained by formal condensation of the carbonyl group of 2-hydroxy-3-methoxybenzaldehyde with 2-hydrazinopyridine. It has a role as a chelator. It is a member of phenols, an aromatic ether, a member of pyridines and a hydrazone. It derives from a salicylaldehyde.


The molecule <smiles>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]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](O)[C@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H]4O)[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](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O</smiles> <smiles>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]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](O)[C@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H]4O)[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](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O</smiles> is alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->6)]-alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc. It is also related to or classified as acetamides , high-mannose oligosaccharide , amino nonasaccharide .


The molecule <smiles>CC(=O)C(=O)[C@H](CO)O</smiles> is pentane substituted at the 2- and 3-positions by oxo groups, at the 4- and 5-positions by hydroxy groups and with S stereoconfiguration at C-4. It has a role as an Escherichia coli metabolite. It is an alpha-diketone and a secondary alpha-hydroxy ketone.


The molecule <smiles>CCCNC(=O)N1C[C@@H]([C@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)CC)OC[C@H]1C)C)OC)C</smiles> <smiles>CCCNC(=O)N1C[C@@H]([C@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)CC)OC[C@H]1C)C)OC)C</smiles> is (5R,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-14-(1-oxopropylamino)-N-propyl-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-8-carboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>COc1c2C=CC(C)(C)Oc2cc2oc(=O)ccc12</smiles> <smiles>COc1c2C=CC(C)(C)Oc2cc2oc(=O)ccc12</smiles> is Xanthoxyletin. It has the role of metabolite . It is also related to or classified as coumarins .


The molecule <smiles>CCCCC[C@@H]([C@H](C/C=C\\C/C=C\\C/C=C\\CCCC(=O)O)O)O</smiles> is a (5Z,8Z,11Z)-14,15-dihydroxyicosatrienoic acid in which the two stereocentres at positions 14 and 15 both have S-configuration. It derives from an arachidonic acid. It is a conjugate acid of a (5Z,8Z,11Z,14S,15S)-14,15-dihydroxyicosatrienoate. It is an enantiomer of a (5Z,8Z,11Z,14R,15R)-14,15-dihydroxyicosatrienoic acid.


The molecule <smiles>C1=C(NC2=C(C(=C3C=C(N=C3C2=C1C(=O)[O-])C(=O)O)[O-])[O-])C(=O)O</smiles> is trianionic form of pyrroloquinoline quinol arising from deprotonation of the three carboxy groups. It is a tricarboxylic acid trianion and a pyrroloquinoline. It is a conjugate base of a pyrroloquinoline quinol. It is a conjugate acid of a pyrroloquinoline quinol(4-).


The molecule <smiles>COc1ccc2c(c1)[nH]c1c(CC=C(C)C)c(O)c(C=O)cc21</smiles> <smiles>COc1ccc2c(c1)[nH]c1c(CC=C(C)C)c(O)c(C=O)cc21</smiles> is 7-Methoxyheptaphylline. It has the role of metabolite . It is also related to or classified as carbazoles .


The molecule <smiles>CC[C@H](C)[C@@H](C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)[C@]1(CO1)C)NC(=O)[C@H]([C@@H](C)CC)N(C)C(=O)C</smiles> is a tripeptide consisting of an Ile-Ile-Thr-NH2 sequence N-substituted on the threonamide amidic nitrogen with a (2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl group and with acetyl and methyl groups on the nitrogen of the isoleucine residue distal to the threonamide; a naturally occurring selective proteasome inhibitor with anti-inflammatory activity. It has a role as a proteasome inhibitor. It is a member of morpholines and a tripeptide.


The molecule <smiles>CC[C@H](C)[C@@H](C(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)N</smiles> is a tripeptide composed of two L-glutamic acid units and L-isoleucine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-glutamic acid and a L-isoleucine.


The molecule <smiles>CCN(CC)C(C)CN1c2ccccc2Sc2ccccc12</smiles> <smiles>CCN(CC)C(C)CN1c2ccccc2Sc2ccccc12</smiles> is A member of the class of phenothiazines that is phenothiazine in which the hydrogen attached to the nitrogen is substituted by a 2-(diethylamino)propyl group. An antimuscarinic, it is used as the hydrochloride for the symptomatic treatment of Parkinson's disease. It has the role of adrenergic antagonist . It has the role of histamine antagonist . It has the role of antiparkinson drug . It has the role of muscarinic antagonist . It has the role of antidyskinesia agent . It is also related to or classified as phenothiazines , tertiary amino compound .


The molecule <smiles>O=C(N1[C@H](CN[C@H](C1)CC2=CC=CC=C2)CC3=CC=CC=C3)/C=C/C4=CC=CC=C4</smiles> <smiles>O=C(N1[C@H](CN[C@H](C1)CC2=CC=CC=C2)CC3=CC=CC=C3)/C=C/C4=CC=CC=C4</smiles> is Xenocockiamide B. Its functional parent is cinnamic acid . It is also related to or classified as olefinic compound .


The molecule <smiles>CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H]([C@@H](O[C@@H]([C@@H]3O)CO)O[C@H]4[C@H](O[C@H]([C@@H]([C@H]4O[C@@]5(C[C@@H]([C@H]([C@@H](O5)[C@@H]([C@@H](CO)O[C@@]6(C[C@@H]([C@H]([C@@H](O6)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)NC(=O)C)O)C(=O)O)O)O[C@@H]7[C@H](O[C@H]([C@@H]([C@H]7O)O)O)CO)CO)NC(=O)C)CO)O)O</smiles> is a heptasaccharide derivative corresponding to the carbohydrate portion of ganglioside GT1b. It is an amino oligosaccharide and a heptasaccharide derivative.


The molecule <smiles>Oc1ccccc1C(=O)\C=C\c1ccccc1</smiles> <smiles>Oc1ccccc1C(=O)\C=C\c1ccccc1</smiles> is A member of the class of chalcones that is trans-chalcone substituted by a hydroxy group at position 2'. It has the role of anti-inflammatory agent . Its functional parent is trans-chalcone . It is also related to or classified as chalcones  . It is also related to or classified as phenols  .


The molecule <smiles>C[C@H]1C(=O)[C@H]([C@H]([C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)O)O</smiles> is a dTDP-sugar having 4-dehydro-beta-L-rhamnose as the sugar component. It is an intermediate in dTDP-rhamnose biosynthesis. It is a conjugate acid of a dTDP-4-dehydro-beta-L-rhamnose(2-).


The molecule <smiles>CC(C)=CCc1c(O)c(C=O)cc2c3ccccc3[nH]c12</smiles> <smiles>CC(C)=CCc1c(O)c(C=O)cc2c3ccccc3[nH]c12</smiles> is Heptaphylline. It has the role of metabolite . It is also related to or classified as carbazoles .


The molecule <smiles>C[C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)O)NC(=O)C)O</smiles> is a doubly-charged nucleotide-sugar oxoanion arsing from deprotonation of the diphosphate OH groups of dTDP-3-acetamido-3,6-dideoxy-alpha-D-galactopyranose; major microspecies at pH 7.3. It is a conjugate base of a dTDP-3-acetamido-3,6-dideoxy-alpha-D-galactopyranose.


The molecule <smiles>C[C@H]1[C@@H]2CC=C3[C@@H]4CC[C@@H]([C@]4(CC[C@@H]3[C@]2(CCC1=O)C)C)[C@H](C)CCCC(C)C</smiles> is a cholestanoid that is lathosterone bearing an alpha-methyl substituent at position 4. It derives from a hydride of a 5alpha-cholestane.


The molecule <smiles>CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@@H](CN([C@H](CO2)C)CC3=NC=CS3)C)OC)C</smiles> <smiles>CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@@H](CN([C@H](CO2)C)CC3=NC=CS3)C)OC)C</smiles> is N-[(5S,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(2-thiazolylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>NC(Cc1c[nH]c2c(O)cccc12)C(O)=O</smiles> <smiles>NC(Cc1c[nH]c2c(O)cccc12)C(O)=O</smiles> is A hydroxytryptophan substituted by a hydroxy group at position 7 on the indole ring. It has the role of human urinary metabolite . It is also related to or classified as hydroxytryptophan .


The molecule <smiles>N=[N-]</smiles> <smiles>N=[N-]</smiles> is diazenide. It is a conjugate acid of dinitride(2-) . It is also related to or classified as nitrogen hydride .


The molecule <smiles>O=C1N2C=3C(=C4C2=CC=CC4=O)C=CNC3C=C1</smiles> <smiles>O=C1N2C=3C(=C4C2=CC=CC4=O)C=CNC3C=C1</smiles> is Amalorin. It is also related to or classified as alkaloid  . It is also related to or classified as organic heterotetracyclic compound .


The molecule <smiles>Cc1cc2c3ccccc3[nH]c2c2C=CC(C)(C)Oc12</smiles> <smiles>Cc1cc2c3ccccc3[nH]c2c2C=CC(C)(C)Oc12</smiles> is Girinimbine. It has the role of metabolite . It is also related to or classified as carbazoles .


The molecule <smiles>O[AsH][O-]</smiles> is an arsenic oxoanion. It is a conjugate base of an arsonous acid. It is a conjugate acid of an arsonite(2-).


The molecule <smiles>CC(=O)NCCCCC(=O)C(=O)O</smiles> is a member of the class of acetamides that is the acetyl derivative of 6-amino-2-oxohexanoic acid. It has a role as a metabolite. It is a 2-oxo monocarboxylic acid and a member of acetamides. It derives from a 6-amino-2-oxohexanoic acid. It is a conjugate acid of a 6-acetamido-2-oxohexanoate.


The molecule <smiles>[H]C(CCCCCCCCCCCCC)=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</smiles> <smiles>[H]C(CCCCCCCCCCCCC)=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</smiles> is A hexadecenoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of hexadec-2-enoic acid. It has the role of Saccharomyces cerevisiae metabolite .  It is also related to or classified as 11,12-saturated fatty acyl-CoA  . It is also related to or classified as hexadecenoyl-CoA .


The molecule <smiles>CC1=NC=C(C(=C1O)C(=O)O)CO</smiles> is a methylpyridine that is 2-methylpyridine substituted by a hydroxy group at C-3, a carboxy group at C-4, and a hydroxymethyl group at C-5. It is the catabolic product of vitamin B6 and is excreted in the urine. It has a role as a human metabolite and a mouse metabolite. It is a member of methylpyridines, a hydroxymethylpyridine, a monohydroxypyridine and a vitamin B6. It derives from an isonicotinic acid. It is a conjugate acid of a 4-pyridoxate.


The molecule <smiles>C1CCC(CC1)N=C=NCCN2CCOCC2</smiles> is a carbodiimide having cyclcohexyl and 2-(4-morpholinyl)ethyl as the two N-substituents. It has a role as a cross-linking reagent. It is a carbodiimide and a member of morpholines.


The molecule <smiles>CC1(C)Oc2ccc3[nH]c4cc(O)c(C=O)cc4c3c2C=C1</smiles> <smiles>CC1(C)Oc2ccc3[nH]c4cc(O)c(C=O)cc4c3c2C=C1</smiles> is Clauraila D. It has the role of metabolite . It is also related to or classified as carbazoles .


The molecule <smiles>CCCCC[C@@H]1[C@@H](C2=C(C=CC(=C2)OC)C(=O)O1)OC(=O)C</smiles> is a member of the class of isochromanes that is 3,4-dihydroisocoumarin substituted by an acetoxy group at position 4, a methoxy group at position 6 and a pentyl group at position 3. Isolated from Xyris pterygoblephara, it exhibits activity against dermatophyte fungi. It has a role as a metabolite and an antifungal agent. It is a member of isochromanes, an acetate ester and an aromatic ether. It derives from a 3,4-dihydroisocoumarin.


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](NC(C)=O)[C@H](O[C@@H]3[C@@H](O)[C@H](O)O[C@H](CO)[C@@H]3O)O[C@@H]2CO)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> <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](NC(C)=O)[C@H](O[C@@H]3[C@@H](O)[C@H](O)O[C@H](CO)[C@@H]3O)O[C@@H]2CO)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> is A linear amino tetrasaccharide consisting of alpha-neuraminyl, beta-D-galactosyl and N-acetyl-beta-D-glucosaminyl residues with at the reducing end beta-D-galactose linked in a (2->3), (1->3) and (1->4) sequence. It is also related to or classified as neuraminic acids .


The molecule <smiles>COC(=O)c1ccc2[nH]c3ccc4OC(C)(C)C=Cc4c3c2c1</smiles> <smiles>COC(=O)c1ccc2[nH]c3ccc4OC(C)(C)C=Cc4c3c2c1</smiles> is Clauraila C. It has the role of metabolite . It is also related to or classified as carbazoles .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC=O</smiles> is a long-chain fatty aldehyde resulting from the formal oxidation of the hydroxy group of hexacosan-1-ol. It is a minor component of barley leaf wax. It has a role as a plant metabolite. It is a long-chain fatty aldehyde and a 2,3-saturated fatty aldehyde. It derives from a hydride of a hexacosane.


The molecule <smiles>C(C[C@@H](C(=O)N)N)C[NH+]=C(N)N</smiles> is a guanidinium ion resulting from the protonation of the guanidinyl group of L-arginine amide. It is a conjugate acid of a L-arginine amide.


The molecule <smiles>O=C(N1[C@H](CN[C@H](C1)CC2=CC=CC=C2)CC3=CC(OC)=C4OCOC4=C3)/C=C/C5=CC=CC=C5</smiles> <smiles>O=C(N1[C@H](CN[C@H](C1)CC2=CC=CC=C2)CC3=CC(OC)=C4OCOC4=C3)/C=C/C5=CC=CC=C5</smiles> is Hancockiamide G. Its functional parent is cinnamic acid . It is also related to or classified as olefinic compound .


The molecule <smiles>OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](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)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](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)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A glucotetraose consisting of three alpha-D-glucopyranosyl residues and a beta-D-glucopyranosyl residue joined in sequence by (1->4) glycosidic bonds.  It is also related to or classified as oligosaccharide  . It is also related to or classified as glucotetraose .


The molecule <smiles>C(CCCCCCC[C@@H]([C@H](CCCCCCCC)O)O)([O-])=O</smiles> <smiles>C(CCCCCCC[C@@H]([C@H](CCCCCCCC)O)O)([O-])=O</smiles> is A hydroxy fatty acid anion that is the conjugate base of (S,S)-9,10-dihydroxyoctadecanoic acid. It is also related to or classified as hydroxy fatty acid anion , hydroxy monocarboxylic acid anion .


The molecule <smiles>Cc1cc2c3cccc(O)c3[nH]c2c2C=CC(C)(C)Oc12</smiles> <smiles>Cc1cc2c3cccc(O)c3[nH]c2c2C=CC(C)(C)Oc12</smiles> is Clauraila B. It has the role of metabolite . It is also related to or classified as carbazoles .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC[C@H](C(=O)O)O</smiles> is a 2-hydroxy fatty acid that is the (R)-2-hydroxy derivative of octacosanoic acid. It is a conjugate acid of a (R)-2-hydroxyoctacosanoate.


The molecule <smiles>C(CC(=O)O)CNC(=O)CC[C@@H](C(=O)O)N</smiles> is an N-acyl-gamma-aminobutyric acid resulting from the formal condensation of the amino group of 4-aminobutanoic acid with the gamma-carbxy group of L-glutamic acid. It has a role as an Escherichia coli metabolite. It is an amino dicarboxylic acid and a N-acyl-gamma-aminobutyric acid. It contains a L-gamma-glutamyl group. It is a conjugate acid of a 4-(L-gamma-glutamylamino)butanoate.


The molecule <smiles>O1C(C=C2C=3C=C4NC=5[C@@]6([C@@]7([C@](O)([C@@]89O[C@@H]8[C@@H](O)[C@H](O[C@H]9CC7)C(=C)C)CC[C@H]6CC5C4=CC3[C@H]([C@@H]2C1(C)C)O)C)C)(C)C</smiles> <smiles>O1C(C=C2C=3C=C4NC=5[C@@]6([C@@]7([C@](O)([C@@]89O[C@@H]8[C@@H](O)[C@H](O[C@H]9CC7)C(=C)C)CC[C@H]6CC5C4=CC3[C@H]([C@@H]2C1(C)C)O)C)C)(C)C</smiles> is Janthitrem A. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>CC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)[O-]</smiles> is the conjugate base of N-acetyl-L-phenylalanine; major species at pH 7.3. It derives from a L-phenylalaninate. It is a conjugate base of a N-acetyl-L-phenylalanine. It is an enantiomer of a N-acetyl-D-phenylalaninate.


The molecule <smiles>COc1ccc2c(c1)[nH]c1c(OC)cc(C=O)cc21</smiles> <smiles>COc1ccc2c(c1)[nH]c1c(OC)cc(C=O)cc21</smiles> is Clauraila A. It has the role of metabolite . It is also related to or classified as carbazoles .


The molecule <smiles>CCOC(=O)CCCCCCCC=C</smiles> is the fatty acid ethyl ester of dec-9-enoic acid. It has a role as a metabolite. It derives from a dec-9-enoic acid.


The molecule <smiles>CSCCCCC/C=N/O</smiles> is a 6-methylthiohexanal oxime in which the oxime moiety has E configuration. It is an omega-(methylsulfanyl)-(E)-alkanal oxime and a 6-(methylsulfanyl)hexanal oxime.


The molecule <smiles>CCCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@H]([C@H](CN(C2=O)C)OC)C)CCC(F)(F)F)C</smiles> <smiles>CCCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@H]([C@H](CN(C2=O)C)OC)C)CCC(F)(F)F)C</smiles> is N-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(3,3,3-trifluoropropyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C/C(=C\\CC/C(=C/C[C@]12[C@H](O1)[C@@H](C(=CC2=O)COC(=O)CC(C)(CC(=O)O)O)O)/C)/CCCC(C)(C)O</smiles> is a class I yanuthone that is yanuthone E in which the sesquiterpenoid double bond furthest from the epoxycyclohexenone ring has undergone formal addition of water to give the corresponding tertiary alcohol. It has a role as an Aspergillus metabolite. It is a class I yanuthone, a tertiary alcohol, a dicarboxylic acid monoester, a secondary alcohol and a triol. It derives from a yanuthone E and a 3-hydroxy-3-methylglutaric acid.


The molecule <smiles>CC(C)C[C@@H](NC(=O)c1nc(C(C)C)c(=O)[nH]c1C)C(=O)N[C@@H](C)C(O)=O</smiles> <smiles>CC(C)C[C@@H](NC(=O)c1nc(C(C)C)c(=O)[nH]c1C)C(=O)N[C@@H](C)C(O)=O</smiles> is JBIR-57. It has the role of metabolite . It is also related to or classified as peptide  .


The molecule <smiles>COC1=CC(=CC(=C1)OC)OC</smiles> is a methoxybenzene carrying methoxy groups at positions 1, 3 and 5. It has been found to be a biomarker of flavonoid consumption in humans. It has a role as a biomarker and a human xenobiotic metabolite.


The molecule <smiles>CC1=NC=CC2=C1NC3=CC(=C(C=C23)Br)OC</smiles> is a member of the class of beta-carbolines that is 9H-beta-carboline substituted by a bromo group at position 6, a methoxy group at position 7 and a methyl group at position 1. It is semisynthetic derivative of harmine and has been shown to exhibit significant anti-HIV activity. It has a role as an anti-HIV agent. It is an aromatic ether, an organobromine compound and a semisynthetic derivative. It derives from a harmine. It is a conjugate base of a 6-bromoharminium(1+).


The molecule <smiles>C1C(=O)C([C@@]2(CC[C@@]3([C@](CC=C4[C@]3(CC[C@@]5([C@@]4(C[C@@](C[C@@H]5O)(C)C(O)=O)[H])C)C)([C@]2(C1)C)[H])C)[H])(C)C</smiles> <smiles>C1C(=O)C([C@@]2(CC[C@@]3([C@](CC=C4[C@]3(CC[C@@]5([C@@]4(C[C@@](C[C@@H]5O)(C)C(O)=O)[H])C)C)([C@]2(C1)C)[H])C)[H])(C)C</smiles> is A pentacyclic triterpenoid with formula C30H46O4, originally isolated from Tripterygium wilfordii. It has the role of plant metabolite . Its functional parent is ursane .  It is also related to or classified as secondary alcohol  . It is also related to or classified as pentacyclic triterpenoid , hydroxy monocarboxylic acid , cyclic ketone .


The molecule <smiles>C[C@@H]1CN[C@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C</smiles> <smiles>C[C@@H]1CN[C@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C</smiles> is N-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC1=C(C(C[C@@H](C1)O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\\C)/C=C/C=C(\\C)/C=O)/C)/C</smiles> is an apo carotenoid triterpenoid compound consisting of 8'-apo-beta-carotene having an aldehyde group in the 8'-position and an (R)-hydroxy substituent at the 3-position. It has a role as a plant metabolite. It is an enal and an apo carotenoid triterpenoid.


The molecule <smiles>CC1(C)[C@@H]2CC[C@@](C)(C2)C1=O</smiles> <smiles>CC1(C)[C@@H]2CC[C@@](C)(C2)C1=O</smiles> is A fenchone that has 1S,4R stereochemistry. A colourless, oily liquid found in fennel oil, it is used in perfumery and as flavour in foods. It is also related to or classified as fenchone  .


The molecule <smiles>CCc1[nH]c(=O)c(nc1C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](C)C(O)=O)C(C)C</smiles> <smiles>CCc1[nH]c(=O)c(nc1C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](C)C(O)=O)C(C)C</smiles> is JBIR-56. It has the role of metabolite . It is also related to or classified as peptide  .


The molecule <smiles>C(CC(=O)N)[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)N)N</smiles> is a dipeptide composed of L-asparagine and L-glutamine joined by a peptide linkage. It has a role as a metabolite. It derives from a L-asparagine and a L-glutamine.


The molecule <smiles>C1=C(C=C(C(=C1O)O)O)C(=O)OC2=CC(=CC(=C2O)O)C(=O)OC[C@@H]3[C@H]([C@@H]([C@H](C(O3)OC(=O)C4=CC(=C(C(=C4)OC(=O)C5=CC(=C(C(=C5)O)O)O)O)O)OC(=O)C6=CC(=C(C(=C6)OC(=O)C7=CC(=C(C(=C7)O)O)O)O)O)OC(=O)C8=CC(=C(C(=C8)OC(=O)C9=CC(=C(C(=C9)O)O)O)O)O)OC(=O)C1=CC(=C(C(=C1)OC(=O)C1=CC(=C(C(=C1)O)O)O)O)O</smiles> is a gallotannin obtained by acylation of the five hydroxy groups of D-glucose by 3,4-dihydroxy-5-[(3,4,5-trihydroxybenzoyl)oxy]benzoic acid (a gallic acid dimer). It has a role as a carcinogenic agent and a metabolite. It is a gallotannin, a D-glucoside and a monosaccharide derivative. It derives from a gallic acid.


The molecule <smiles>COC(=O)CCCCC(=O)O</smiles> is a dicarboxylic acid monoester that is the monomethyl ester of adipic acid. It has a role as a metabolite and a plasticiser.


The molecule <smiles>CCCNC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@H](CN([C@@H](CO2)C)C(=O)C)C)OC)C</smiles> <smiles>CCCNC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@H](CN([C@@H](CO2)C)C(=O)C)C)OC)C</smiles> is 1-[(5R,6S,9R)-8-acetyl-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C(=O)(N)NN</smiles> is a monocarboxylic acid amide that is urea where one of the amino groups has been replaced with hydrazine. It is a monocarboxylic acid amide, a one-carbon compound, a member of ureas and a carbohydrazide.


The molecule <smiles>[H][C@@]1(OC(=O)c2c(OC)c(OC)ccc12)[C@]1([H])N(C)CCc2cc3OCOc3cc12</smiles> <smiles>[H][C@@]1(OC(=O)c2c(OC)c(OC)ccc12)[C@]1([H])N(C)CCc2cc3OCOc3cc12</smiles> is Hydrastine. It has the role of metabolite . It is also related to or classified as isoquinolines .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCC(C(=O)N[C@@H](COP(=O)(O)O[C@@H]1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1OC2[C@H]([C@H]([C@@H]([C@H](O2)COP(=O)(O)OC3[C@@H]([C@H](C([C@H]([C@H]3O)O)O)O)O)O)O)O)O)O)O)O)[C@@H](C(CCCCCCCCCCCCCCCC)O)O)O</smiles> is an inositol phosphomannosylinositol phosphoceramide compound having an inositol 1-phosphoryl group linked to the mannose residue (at the 6-position) and a hexacosanoyl group amide-linked to a C20 phytosphingosine base, with hydroxylation at C-2 of the C26 very-long-chain fatty acid. It derives from a Man-beta1-2-Ins-1-P-Cer(t20:0/2-OH-26:0).


The molecule <smiles>CC(=O)O[C@H]1CCC2=CC(=C(C=C2)OC)C3=C(C=CC(=C3)CC[C@H]4C[C@H]5CCC[C@H](C1)N5CO4)O</smiles> is a piperidine alkaloid that is lythranidine with the hydroxy group C-10 esterified into an acetate and a methylene bridge formed between the hydroxy at C-9 and the piperidine nitrogen. It derives from a lythranidine.


The molecule <smiles>CCCCCCCCCCCCC/C=C/[C@H]([C@H](COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCC/C=C\\CCCCCC)O</smiles> is a N-hexadecenoylsphingosine-1-phosphocholine in which the amino group of sphingosine is in amide linkage with a 9Z-hexadecenoyl fatty acid. It has a role as a mouse metabolite.


The molecule <smiles>CCCCC\C=C/CC(O)CCCCCCCCC([O-])=O</smiles> <smiles>CCCCC\C=C/CC(O)CCCCCCCCC([O-])=O</smiles> is A hydroxy monounsaturated fatty acid anion that is the conjugate base of (12Z)-10-hydroxyoctadec-12-enoic acid, resulting from the deprotonation of the carboxy group; major species at pH 7.3.  It is also related to or classified as octadecenoate  . It is also related to or classified as hydroxy monounsaturated fatty acid anion .


The molecule <smiles>[C@]12([C@]([C@]3([C@](CC1)([C@@]4([C@](C[C@H](CC4)O)([C@H](C3)O)[H])C)[H])[H])(CC[C@@]2([C@@](CCCC(C)C)(C)[H])[H])[H])C</smiles> <smiles>[C@]12([C@]([C@]3([C@](CC1)([C@@]4([C@](C[C@H](CC4)O)([C@H](C3)O)[H])C)[H])[H])(CC[C@@]2([C@@](CCCC(C)C)(C)[H])[H])[H])C</smiles> is A sterol that is cholestanol in which the hydrogen at the 6alpha position has been replaced by a hydroxy group. It is also related to or classified as sterol  . It is also related to or classified as diol  . It is also related to or classified as 3beta-hydroxy steroid  . It is also related to or classified as 6alpha-hydroxy steroid .


The molecule <smiles>CC\\1=C(/C(=C/C2=C(C(=C(N2)/C=C\\3/C(=C(C(=O)N3)C)C=C)C)CCC(=O)O)/N/C1=C\\C4=NC(=O)C(=C4C)C=C)CCC(=O)O.Cl</smiles> is a hydrochloride obtained by combining biliverdin with one molar equivalent of hydrogen chloride. It has a role as a human metabolite and a mouse metabolite. It contains a biliverdin.


The molecule <smiles>COc1cc(O)c2c(oc(cc2=O)-c2ccc(O)cc2)c1C</smiles> <smiles>COc1cc(O)c2c(oc(cc2=O)-c2ccc(O)cc2)c1C</smiles> is A  monomethoxyflavone that is sideroxylin in which the methyl group at position 6 has been replaced by a hydrogen. It has been isolated from Hydrastis canadensis and Dracaena cochinchinensis. It has the role of plant metabolite . Its functional parent is sideroxylin . It is also related to or classified as monomethoxyflavone  . It is also related to or classified as dihydroxyflavone .


The molecule <smiles>C[NH+]1C2CC3=CC(=C(C=C3C1CC4=CC(=C(C=C24)OC)OC)OC)OC</smiles> is an organic cation obtained by protonation of the amino function of argemonine; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate base of an argemonine.


The molecule <smiles>CCCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@@H]([C@H](CN(C2=O)C)OC)C)C(=O)CC3CC3)C</smiles> <smiles>CCCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@@H]([C@H](CN(C2=O)C)OC)C)C(=O)CC3CC3)C</smiles> is N-[(4R,7S,8R)-5-(2-cyclopropyl-1-oxoethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>COc1cc2oc(cc(=O)c2c(O)c1C)-c1ccc(O)cc1</smiles> <smiles>COc1cc2oc(cc(=O)c2c(O)c1C)-c1ccc(O)cc1</smiles> 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 the role of plant metabolite . Its functional parent is sideroxylin . It is also related to or classified as monomethoxyflavone  . It is also related to or classified as dihydroxyflavone .


The molecule <smiles>CCN\\1C2=C(C3=C(C=C2)C(=CC(=C3)S(=O)(=O)[O-])S(=O)(=O)[O-])C(/C1=C\\C=C\\C=C\\C4=[N+](C5=C(C4(C)C)C=C(C=C5)NC(=O)CI)C)(C)C</smiles> is an anionic unsymmetrical C5 cyanine dye having differentially substituted indoleinine groups at each end. It has a role as a fluorochrome. It is a cyanine dye, an indolium ion and an organosulfonate oxoanion.


The molecule <smiles>CC(CO)(C=C)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N</smiles> is a glutathione derivative in which the thiol hydrogen of glutathione is replaced by a 1-hydroxy-2-methylbut-3-en-2-yl group. It is a conjugate acid of a S-(1-hydroxy-2-methylbut-3-en-2-yl)glutathione(1-).


The molecule <smiles>C[C@@](Cc1ccc(O)c(O)c1)(NN)C(O)=O</smiles> <smiles>C[C@@](Cc1ccc(O)c(O)c1)(NN)C(O)=O</smiles> is 3-(3,4-Dihydroxyphenyl)propanoic acid in which the hydrogens alpha- to the carboxyl group are substituted by hydrazinyl and methyl groups (S-configuration). Carbidopa is a dopa decarboxylase inhibitor, so prevents conversion of levodopa to dopamine. It has no antiparkinson activity by itself, but is used (commonly as its hydrate) in the management of Parkinson's disease to reduce peripheral adverse effects of levodopa. It has the role of antiparkinson drug . It has the role of dopaminergic agent . It has the role of EC 4.1.1.28 (aromatic-L-amino-acid decarboxylase) inhibitor . It is also related to or classified as hydrazines  .  It is also related to or classified as catechols  . It is also related to or classified as monocarboxylic acid .


The molecule <smiles>CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)NC(=O)C)OC[C@@H]4[C@H]([C@@H]([C@@H]([C@H](O4)OC[C@@H]5[C@H]([C@@H]([C@@H]([C@@H](O5)O[C@@H]6[C@H](O[C@H]([C@@H]([C@H]6O)NC(=O)C)O[C@@H]7[C@H](O[C@H]([C@@H]([C@H]7O)NC(=O)C)O)CO)CO)O)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]([C@H](O9)CO)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O[C@@]1(C[C@@H]([C@H]([C@@H](O1)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)O)NC(=O)C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)NC(=O)C)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[C@@]1(C[C@@H]([C@H]([C@@H](O1)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)O)NC(=O)C)O)O)CO)CO)O)O</smiles> is a branched amino oligosaccharide that is a pentadecasaccharide comprising a linear trisaccharide of beta-D-mannose and two N-acetyl-beta-D-glucosamine residues all linked in sequence (1->4), to the mannosyl residue of which are linked an N-acetyl-beta-D-glucosaminyl residue [via a (1->4) linkage], an N-acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-[N-acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->6)]-alpha-D-mannosyl branched heptasaccharide unit [linked (1->6)], and an N-acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl linear tetrasaccharide unit [linked (1->3)]. It is a glucosamine oligosaccharide and an amino oligosaccharide.


The molecule <smiles>O=C1C2=C(C=3C=CC(=C4C3[C@@]1(OC[C@H]4OC)O)C)CCCC2(C)C</smiles> <smiles>O=C1C2=C(C=3C=CC(=C4C3[C@@]1(OC[C@H]4OC)O)C)CCCC2(C)C</smiles> is Aspergiloid H. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>CCCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@@H]([C@@H](CN(C2=O)C)OC)C)CCC(F)(F)F)C</smiles> <smiles>CCCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@@H]([C@@H](CN(C2=O)C)OC)C)CCC(F)(F)F)C</smiles> is N-[(4R,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(3,3,3-trifluoropropyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide. 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@H]1[C@H](C=CC1=O)CCCCCC(=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 a fatty acyl-CoA(4) arising from deprotonation of phosphate and diphosphate functions of (9S,13S)-1a,1b-dinor-12-oxo-10,15-phytodienoyl-CoA; major species at pH 7.3. It is a conjugate base of a (9S,13S)-1a,1b-dinor-12-oxo-10,15-phytodienoyl-CoA.


The molecule <smiles>C(C(C(=O)O)O)C(=O)C(=O)O</smiles> is an oxo dicarboxylic acid comprising glutaric acid having oxo- and hydroxy substituents at the 2- and 4-positions respectively. It derives from a glutaric acid. It is a conjugate acid of a 4-hydroxy-2-oxoglutarate(1-).


The molecule <smiles>COc1c(C)c(O)c2c(oc(cc2=O)-c2ccc(O)cc2)c1C</smiles> <smiles>COc1c(C)c(O)c2c(oc(cc2=O)-c2ccc(O)cc2)c1C</smiles> is A  monomethoxyflavone that is flavone substituted by a methoxy group at position 7, hydroxy groups at positions 5 and 4' and methyl groups at positions 6 and 8. It has been isolated from Hydrastis canadensis and Eucalyptus species. It has the role of plant metabolite . Its functional parent is flavone . It is also related to or classified as monomethoxyflavone  . It is also related to or classified as dihydroxyflavone .


The molecule <smiles>[NH4+]</smiles> is an onium cation obtained by protonation of ammonia. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a cofactor. It is a nitrogen hydride, an onium cation and a monovalent inorganic cation. It is a conjugate acid of an ammonia.


The molecule <smiles>[H][C@@]12[C@H](O)C(C)=C[C@@]3([H])[C@]4([H])C(C)(C)[C@]4(OC(=O)C(C)C)[C@H](OC(=O)c4ccccc4)[C@@H](C)[C@]3(O)[C@]1([H])C=C(C)C2=O</smiles> <smiles>[H][C@@]12[C@H](O)C(C)=C[C@@]3([H])[C@]4([H])C(C)(C)[C@]4(OC(=O)C(C)C)[C@H](OC(=O)c4ccccc4)[C@@H](C)[C@]3(O)[C@]1([H])C=C(C)C2=O</smiles> is Euphodendriane A, (rel)-. It has the role of metabolite . It is also related to or classified as diterpenoid  .


The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H](C(=O)O1)O)O)O)S(=O)(=O)[O-]</smiles> is an organosulfonate oxoanion that is the conjugate base of 6-deoxy-6-sulfoglucono-1,5-lactone, obtained by deprotonation of the sulfo group; major species at pH 7.3. It is a conjugate base of a 6-deoxy-6-sulfoglucono-1,5-lactone.


The molecule <smiles>CCOC(=O)C1=C(C)NC(C)=C(C1c1cccc(Cl)c1Cl)C(=O)OC</smiles> <smiles>CCOC(=O)C1=C(C)NC(C)=C(C1c1cccc(Cl)c1Cl)C(=O)OC</smiles> is the mixed (methyl, ethyl) diester of 4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid. A calcium-channel blocker, it lowers blood pressure by reducing peripheral vascular resistance through a highly selective action on smooth muscle in arteriolar resistance vessels. It is used in the management of hypertension and angina pectoris. It has the role of vasodilator agent . It has the role of antihypertensive agent . It has the role of anti-arrhythmia drug . It has the role of calcium channel blocker . It is also related to or classified as dichlorobenzene  . It is also related to or classified as ethyl ester  . It is also related to or classified as methyl ester  . It is also related to or classified as dihydropyridine  .


The molecule <smiles>[H][Se][H]</smiles> <smiles>[H][Se][H]</smiles> is selane. It has the role of mouse metabolite . It has the role of Escherichia coli metabolite . It is a conjugate acid of selanide . It is also related to or classified as selenium hydride , mononuclear parent hydride .


The molecule <smiles>C[C@H]1[C@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2O)OCCCCCN)CO)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O</smiles> is a trisaccharide derivative consisting of a beta-D-glucosyl residue glycosidically linked to a 5-aminopentyl group and which carries at O-3 a beta-D-glucosyl-(1->3)-6-deoxy-alpha-L-talosyl disaccharide unit. It is a trisaccharide derivative and a glycoside.


The molecule <smiles>[H][C@@]12\C=C(COC(C)=O)\[C@H](OC(=O)C(C)C)[C@@H](OC(C)=O)[C@@H](OC(=O)c3cccnc3)C(C)(C)\C=C\[C@@H](C)C(=O)[C@]1(C[C@@](C)(OC(C)=O)[C@@H]2OC(C)=O)OC(C)=O</smiles> <smiles>[H][C@@]12\C=C(COC(C)=O)\[C@H](OC(=O)C(C)C)[C@@H](OC(C)=O)[C@@H](OC(=O)c3cccnc3)C(C)(C)\C=C\[C@@H](C)C(=O)[C@]1(C[C@@](C)(OC(C)=O)[C@@H]2OC(C)=O)OC(C)=O</smiles> is Euphodendrophane F, (rel)-. It has the role of metabolite . It is also related to or classified as diterpenoid  .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CC)COP(=O)(O)OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O</smiles> is a 1-phosphatidyl-1D-myo-inositol in which the phosphatidyl acyl groups at positions 1 and 2 are specified as (8Z,11Z,14Z,17Z)-icosatetraenoyl and arachidoyl (icosanoyl) respectively. It has a role as a human metabolite. It derives from an all-cis-8,11,14,17-icosatetraenoic acid and an icosanoic acid.


The molecule <smiles>C([C@H]([C@@H]1[C@H]([C@@H]([C@@H](O1)O)O)O)O)O</smiles> is a D-altrofuranose in which the carbon bearing the anomeric hydroxy group has beta configuration. It is an enantiomer of a beta-L-altrofuranose.


The molecule <smiles>CCCNC(=O)N1C[C@@H]([C@H](CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C)OC[C@@H]1C)C)OC)C</smiles> <smiles>CCCNC(=O)N1C[C@@H]([C@H](CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C)OC[C@@H]1C)C)OC)C</smiles> is (4S,7S,8R)-14-(methanesulfonamido)-8-methoxy-4,7,10-trimethyl-11-oxo-N-propyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(C1=CC(=CC=C1)OC2=CC=CC=C2)C(=O)[O-].CC(C1=CC(=CC=C1)OC2=CC=CC=C2)C(=O)[O-].O.O.[Ca+2]</smiles> is the dihydrate form of the calcium salt of fenoprofen. A non-steroidal anti-inflammatory drug, it is used for the management of mild to moderate pain and for the relief of pain and inflammation associated with disorders such as arthritis. It is pharmacologically similar to aspirin, but causes less gastrointestinal bleeding. It has a role as a non-steroidal anti-inflammatory drug, a cyclooxygenase 2 inhibitor, a cyclooxygenase 1 inhibitor, an antipyretic and a non-narcotic analgesic. It contains a fenoprofen calcium (anhydrous).


The molecule <smiles>COC1=CC(=C2C=CC3=C(C=C(C4=C3C2=C1C=C4)S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-]</smiles> is the arenesulfonate oxoanion that is 8-methoxypyrene-1,3,6-trisulfonic acid deprotonated at each of the three sulfonic acid substituents. It is a conjugate base of an 8-methoxypyrene-1,3,6-trisulfonic acid.


The molecule <smiles>C([C@H](COP(=O)([O-])OCC(CO)O)O)O</smiles> is a glycerophosphoglycerol(1-) obtained by deprotonation of the phosphate OH group of sn-glycero-3-phosphoglycerol; major species at pH 7.3. It is a conjugate base of a sn-glycero-3-phosphoglycerol.


The molecule <smiles>[H][C@]12[C@@H](OC(=O)CC)[C@@H](C)C[C@]1(O)C(=O)[C@H](C)\C=C\C(C)(C)[C@H](OC(C)=O)[C@H](OC(=O)c1ccccc1)[C@@H](OC(=O)C(C)C)C(=C)[C@@H]2OC(C)=O</smiles> <smiles>[H][C@]12[C@@H](OC(=O)CC)[C@@H](C)C[C@]1(O)C(=O)[C@H](C)\C=C\C(C)(C)[C@H](OC(C)=O)[C@H](OC(=O)c1ccccc1)[C@@H](OC(=O)C(C)C)C(=C)[C@@H]2OC(C)=O</smiles> is Euphodendrophane E, (rel)-. It has the role of metabolite . It is also related to or classified as diterpenoid  .


The molecule <smiles>C1=CC(=CC=C1CC2=CC=C(C=C2)N)N</smiles> is an aromatic amine that is diphenylmethane substituted at the 4-position of each benzene ring by an amino group. It has a role as a carcinogenic agent and an allergen. It derives from a hydride of a diphenylmethane.


The molecule <smiles>C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1N)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CN)O)O)N)O)O)N.OS(=O)(=O)O.OS(=O)(=O)O</smiles> is an aminoglycoside sulfate salt that is the sulfate salt of neamine; a component of neomycin sulfate. It contains a neamine.


The molecule <smiles>[H][C@]12[C@@H](OC(=O)C(C)C)[C@@H](C)C[C@]1(O)C(=O)[C@H](C)\C=C\C(C)(C)[C@H](OC(C)=O)[C@H](OC(=O)c1ccccc1)[C@@H](OC(C)=O)C(=C)[C@@H]2OC(C)=O</smiles> <smiles>[H][C@]12[C@@H](OC(=O)C(C)C)[C@@H](C)C[C@]1(O)C(=O)[C@H](C)\C=C\C(C)(C)[C@H](OC(C)=O)[C@H](OC(=O)c1ccccc1)[C@@H](OC(C)=O)C(=C)[C@@H]2OC(C)=O</smiles> is Euphodendrophane D, (rel)-. It has the role of metabolite . It is also related to or classified as diterpenoid  .


The molecule <smiles>CC1=C[C@@H]([C@H]([C@]2([C@H]1CC(=O)[C@]34[C@@H]2[C@H]([C@H]5[C@]([C@@H]3C(=O)O5)(OC4)C)O)C)O)O</smiles> is a quassinoid isolated from Quassia indica and has been shown to exhibit antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a bridged compound, a cyclic ether, a lactone, a triol, a secondary alcohol, an organic heteropentacyclic compound, a quassinoid and a cyclic ketone.


The molecule <smiles>CCCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@H]([C@H](CN(C2=O)C)OC)C)C(=O)CC3CC3)C</smiles> <smiles>CCCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@H]([C@H](CN(C2=O)C)OC)C)C(=O)CC3CC3)C</smiles> is N-[(4R,7R,8R)-5-(2-cyclopropyl-1-oxoethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)CN(C)C)C(=O)N(C[C@H]1OC)C)C)C(=O)C3CCOCC3</smiles> <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)CN(C)C)C(=O)N(C[C@H]1OC)C)C)C(=O)C3CCOCC3</smiles> is 2-(dimethylamino)-N-[(5S,6R,9R)-5-methoxy-3,6,9-trimethyl-8-[4-oxanyl(oxo)methyl]-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(C)CCCO</smiles> <smiles>CC(C)CCCO</smiles> is A primary alcohol that is pentan-1-ol bearing an additional methyl substituent at position 4. It has the role of metabolite . It is also related to or classified as primary alcohol  . It is also related to or classified as alkyl alcohol .


The molecule <smiles>C[C@@]12CC[C@@H]([C@H]1CC[C@H]3[C@]2(CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C(=C)C/C=C/C(C)(C)O</smiles> is a tetracyclic triterpenoid (dammarane type) isolated from the stems of Aglaia abbreviata. It has a role as a plant metabolite. It is a cyclic terpene ketone, a tetracyclic triterpenoid and a tertiary alcohol.


The molecule <smiles>Cc1ccc(cc1S(O)(=O)=O)[N+]([O-])=O</smiles> <smiles>Cc1ccc(cc1S(O)(=O)=O)[N+]([O-])=O</smiles> is the arenesulfonic acid that is toluene-2-sulfonic acid bearing a nitro substituent at C-4. It is also related to or classified as arenesulfonic acid , C-nitro compound .


The molecule <smiles>CCCCC[C@@H]1O\C1=C/C=C\CCCCCCCC([O-])=O</smiles> <smiles>CCCCC[C@@H]1O\C1=C/C=C\CCCCCCCC([O-])=O</smiles> is A long-chain unsaturated fatty acid anion that is the conjugate base of (9Z,13S)-12,13-epoxyoctadeca-9,11-dienoic acid arising from deprotonation of the carboxylic acid function. It is also related to or classified as long-chain fatty acid anion  . It is also related to or classified as polyunsaturated fatty acid anion .


The molecule <smiles>[Fe+3]</smiles> <smiles>[Fe+3]</smiles> is iron(3+). It has the role of cofactor . It has the role of mouse metabolite . It has the role of Escherichia coli metabolite . It has the role of human metabolite .  It is also related to or classified as monoatomic trication  . It is also related to or classified as iron cation .


The molecule <smiles>C(CN(CC(=O)O)CC(=O)[O-])N(CC(=O)O)CC(=O)O.[Na+].[Fe]</smiles> is an iron chelate resulting from the deprotonation of all four carboxy groups of ethylenediaminetetraacetic acid and the addition of an iron(3+) and a sodium ion. It is used for the treatment of iron deficiency anaemia. It is an iron chelate and an organic sodium salt. It contains an iron(3+).


The molecule <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C</smiles> <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C</smiles> is A 3-oxo Delta(5)-steroid that is cholesterol in which the alcoholic hydroxy group has been oxidised to the corresponding ketone. It has the role of metabolite . It is also related to or classified as 3-oxo-Delta(5)-steroid  . It is also related to or classified as cholestanoid .


The molecule <smiles>CN(C1=CC=C(C=C1)O)C2=NC(=CS2)C3=CC=CS3</smiles> <smiles>CN(C1=CC=C(C=C1)O)C2=NC(=CS2)C3=CC=CS3</smiles> is 4-[methyl-(4-thiophen-2-yl-2-thiazolyl)amino]phenol. It is also related to or classified as aromatic amine , tertiary amino compound .


The molecule <smiles>C[C@H]1[C@@H](N(C2=C(N1)N=C(NC2=O)N)C)[C@@H](C)NC3=CC=C(C=C3)C[C@@H]([C@@H]([C@@H](CO[C@@H]4[C@@H]([C@@H]([C@H](O4)COP(=O)([O-])O[C@@H](CCC(=O)[O-])C(=O)[O-])O)O)O)O)O</smiles> is trianion of 5-methyl-5,6,7,8-tetrahydromethanopterin arising from deprotonation of carboxy and phosphate OH groups; major species at pH 7.3. It is an organophosphate oxoanion and a dicarboxylic acid dianion. It is a conjugate base of a 5-methyl-5,6,7,8-tetrahydromethanopterin.


The molecule <smiles>OC[C@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H](O)[C@H]1O</smiles> <smiles>OC[C@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H](O)[C@H]1O</smiles> is A UDP-D-galactose in which the anomeric centre of the galactose moiety has alpha-configuration. It has the role of mouse metabolite . It is a conjugate acid of UDP-alpha-D-galactose(2-) . It is also related to or classified as UDP-D-galactose  .


The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)CC(CCC/C=C\CCCCCCCCCC)=O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)CC(CCC/C=C\CCCCCCCCCC)=O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> is 3-oxo-(7Z)-octadec-7-enoyl-CoA(4-). It is also related to or classified as long-chain 3-oxo-fatty acyl-CoA(4-)  . It is also related to or classified as monounsaturated fatty acyl-CoA(4-)  .


The molecule <smiles>C(CC=O)C[C@@H](C(=O)[O-])[NH3+]</smiles> is an amino acid zwitterion arising from transfer of a proton from the carboxy to the amino group of L-allysine; major species at pH 7.3. It is a tautomer of a L-allysine.


The molecule <smiles>O=C1N(O)[C@](ON=C1[C@H](CC)C)(C(=O)OCC)[C@H](CC)C</smiles> <smiles>O=C1N(O)[C@](ON=C1[C@H](CC)C)(C(=O)OCC)[C@H](CC)C</smiles> is Conflamide E. 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(C=C1)S(=O)(=O)NCC23C=CC(O2)C4C3C(=O)N(C4=O)C5=CC=CC=C5</smiles> <smiles>CC1=CC=C(C=C1)S(=O)(=O)NCC23C=CC(O2)C4C3C(=O)N(C4=O)C5=CC=CC=C5</smiles> is N-[(1,3-dioxo-2-phenyl-7,7a-dihydro-3aH-octahydro-1H-4,7-epoxyisoindol-4-yl)methyl]-4-methylbenzenesulfonamide. Its functional parent is delta-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C=C1C=Nc2ccccc12</smiles> <smiles>C=C1C=Nc2ccccc12</smiles> is an indole that consists of 3H-indole bearing a methylene substituent at position 3. It has the role of metabolite . It is also related to or classified as indoles .


The molecule <smiles>CCCCCCCCCCCCC/C=C/[C@H]([C@H](COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCC/C=C\\CCCCCCCC)O</smiles> is a N-octadecenolsphingosine-1-phosphocholine in which the acyl group specified is 9Z-octadecenoyl. It has a role as a mouse metabolite. It derives from an oleic acid.


The molecule <smiles>[H][C@]1(O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](O)[C@H]1O)[C@H](O)CO</smiles> <smiles>[H][C@]1(O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](O)[C@H]1O)[C@H](O)CO</smiles> is A UDP-D-galactofuranose in which the anomeric centre of the galactofuranose moiety has alpha-configuration. It is a conjugate acid of UDP-alpha-D-galactofuranose(2-) . It is also related to or classified as UDP-D-galactofuranose  .


The molecule <smiles>NCCC[N+]1=CCCC1</smiles> <smiles>NCCC[N+]1=CCCC1</smiles> is an organic cation that is 1-pyrroline bearing an N-(3-aminopropyl) substituent. It is also related to or classified as organic cation .


The molecule <smiles>CC[C@H]1C[C@@H]2C[C@@H]3[C@H]1[NH+](C2)CCC4=C3NC5=C4C=C(C=C5)OC</smiles> is a tertiary ammonium ion resulting from the protonation of the tertiary amino group of ibogaine. It derives from a noribogaine(1+). It is a conjugate acid of an ibogaine.


The molecule <smiles>O([C@@H]1[C@@H](O[C@@H]2O[C@H]([C@H](O)[C@H]2O)CO)[C@@H](OC[C@@H]1O)O)[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO</smiles> <smiles>O([C@@H]1[C@@H](O[C@@H]2O[C@H]([C@H](O)[C@H]2O)CO)[C@@H](OC[C@@H]1O)O)[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO</smiles> is A trisaccharide consisting of alpha-L-arabinofuranose and alpha-L-arabinopyranose residues joined in sequence by a (1->2) glycosidic bond, and in which a beta-D-glucopyranose residue has been attached to the arabinopyranose residue by a (1->3) glycosidic bond. Its functional parent is beta-D-Glcp-(1->3)-alpha-L-Arap . It is also related to or classified as trisaccharide .


The molecule <smiles>O1C2=C(C(C3CCC=CC3)C(=C1N)C#N)C(=O)CC(C2)(C)C</smiles> <smiles>O1C2=C(C(C3CCC=CC3)C(=C1N)C#N)C(=O)CC(C2)(C)C</smiles> is A member of the class of chromenes that is 7,7-dimethyl-5-oxo-5,6,7,8-tetrahydrochromene carrying additional amino, cyano and 3-cyclohexen-1-yl substituents at positions 2, 3 and 4 respectively.   It is also related to or classified as enamine  . It is also related to or classified as enone  . It is also related to or classified as aliphatic nitrile  . It is also related to or classified as chromenes , cyclic ketone .


The molecule <smiles>OCCCCCCCCCCCCCC(O)CC([O-])=O</smiles> <smiles>OCCCCCCCCCCCCCC(O)CC([O-])=O</smiles> is A hydroxy fatty acid anion that is the conjugate base of 3,16-dihydroxyhexadecanoic acid, arising from deprotonation of the carboxy group; major species at pH 7.3. Its functional parent is hexadecanoate . It is also related to or classified as long-chain fatty acid anion  . It is also related to or classified as hydroxy fatty acid anion .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC</smiles> is a phosphatidylcholine 36:0 where the acyl substituents at positions 1 and 2 are icosanoyl and palmitoyl respectively. It is a phosphatidylcholine 36:0 and a 1-acyl-2-hexadecanoyl-sn-glycero-3-phosphocholine. It derives from a 1-icosanoyl-sn-glycero-3-phosphocholine and an icosanoic acid.


The molecule <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP(O)(=O)O[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O</smiles> <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP(O)(=O)O[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O</smiles> is A polyprenyl glycosyl phosphate consisting of beta-D-ribose-5-phosphate attached at the 1-position to trans,octacis-decaprenyl phosphate via a glycosyl phosphate linkage. It is a conjugate acid of trans,octacis-decaprenylphospho-beta-D-ribofuranose 5-phosphate(3-) . It is also related to or classified as polyprenyl glycosyl phosphate .


The molecule <smiles>CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](COC(=O)C)O)O)(C(=O)O)O)O</smiles> is a member of the class of N-acetylneuraminic acids that is alpha-neuraminic acid which has acetylated on N-5 and O-9. It derives from an alpha-neuraminic acid.


The molecule <smiles>[Cl-].NC(N)=[NH2+]</smiles> <smiles>[Cl-].NC(N)=[NH2+]</smiles> is guanidinium chloride. It has the role of protein denaturant . It is also related to or classified as organic chloride salt , one-carbon compound .


The molecule <smiles>O1[C@H](OC[C@H]2OC(O)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO</smiles> <smiles>O1[C@H](OC[C@H]2OC(O)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO</smiles> is A disaccharide consisting of alpha-D-glucopyranose and D-galactopyranose residues joined in sequence by a (1->6) glycosidic bond. It is also related to or classified as glycosylgalactose .


The molecule <smiles>[H][C@@]12C[C@@]1(C[C@@H](O)[C@H]2C)C(C)C</smiles> <smiles>[H][C@@]12C[C@@]1(C[C@@H](O)[C@H]2C)C(C)C</smiles> is A thujane monoterpenoid in which which a (1R,4S,5S)-thujane skeleton is substituted at C-3 with a hydroxy group, with the new asymmetric centre at C-3 having R-configuration. It is also related to or classified as secondary alcohol  . It is also related to or classified as thujane monoterpenoid .


The molecule <smiles>CC(C)C[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)O)N</smiles> is a dipeptide formed from two L-leucine residues. It has a role as a human metabolite and a Mycoplasma genitalium metabolite. It derives from a L-leucine.


The molecule <smiles>Nc1ccc(cc1N)[N+]([O-])=O</smiles> <smiles>Nc1ccc(cc1N)[N+]([O-])=O</smiles> is the primary amino compound that is 1,2-phenylenediamine (o-phenylenediamine) substituted at the 4- (para-) position by a nitro group. Its functional parent is 1,2-phenylenediamine . It is also related to or classified as C-nitro compound , primary amino compound .


The molecule <smiles>C([C@H]1[C@@H]([C@H](C(=O)O1)O)O)OP(=O)([O-])[O-]</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of L-arabino-1,4-lactone-5-phosphate. Major microspecies at pH 7.3. It is a conjugate base of a L-arabino-1,4-lactone-5-phosphate.


The molecule <smiles>OCCCCCCCCCCCCCC(O)CC(O)=O</smiles> <smiles>OCCCCCCCCCCCCCC(O)CC(O)=O</smiles> is A dihydroxy monocarboxylic acid that consists of palmitic acid bearing two hydroxy substituents at positions 3 and 16. Its functional parent is 16-hydroxyhexadecanoic acid . It is a conjugate acid of 3,16-dihydroxyhexadecanoate . It is also related to or classified as omega-hydroxy-long-chain fatty acid  .  It is also related to or classified as 3-hydroxy fatty acid  . It is also related to or classified as dihydroxy monocarboxylic acid .


The molecule <smiles>CC1CCC2=NN(C=C2C1)CC(=O)NC3=CC=C(C=C3)NC(=O)C</smiles> <smiles>CC1CCC2=NN(C=C2C1)CC(=O)NC3=CC=C(C=C3)NC(=O)C</smiles> is N-(4-acetamidophenyl)-2-(5-methyl-4,5,6,7-tetrahydroindazol-2-yl)acetamide. It is also related to or classified as anilide  . It is also related to or classified as acetamides .


The molecule <smiles>CC(C)[C@@H](C(=O)NCC(=O)[O-])[NH3+]</smiles> is a dipeptide zwitterion obtained by transfer of a proton from the carboxy to the amino terminus of Val-Gly. It has a role as a metabolite. It is a tautomer of a Val-Gly.


The molecule <smiles>[H][C@]12CC[C@]([H])([C@H](C(=O)C1)C(=O)OC)N2C</smiles> <smiles>[H][C@]12CC[C@]([H])([C@H](C(=O)C1)C(=O)OC)N2C</smiles> is the methyl ester of (1R,2R,5S)-8-methyl-3-oxo-8-azabicyclo[3.2.1]octane-2-carboxylic acid (ecgonone). It is also related to or classified as methyl ester  . It is also related to or classified as tropane alkaloid , cyclic ketone , tertiary amino compound , organic heterobicyclic compound .


The molecule <smiles>C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2N=CNC3=O)COP(=O)([O-])OP(=O)([O-])[O-])O</smiles> is a 2'-deoxyribonucleoside 5'-diphosphate obtained by deprotonation of the diphosphate OH groups of 2'-deoxyinosine 5'-diphosphate; major species at pH 7.3. It is a conjugate base of a 2'-deoxyinosine-5'-diphosphate.


The molecule <smiles>CCOC(=O)C1=C(C(=C(S1)NC(=O)C=CC2=C(N(N=C2)C)C)C(=O)OC(C)C)C</smiles> <smiles>CCOC(=O)C1=C(C(=C(S1)NC(=O)C=CC2=C(N(N=C2)C)C)C(=O)OC(C)C)C</smiles> is 5-[[3-(1,5-dimethyl-4-pyrazolyl)-1-oxoprop-2-enyl]amino]-3-methylthiophene-2,4-dicarboxylic acid O2-ethyl ester O4-propan-2-yl ester. It is also related to or classified as secondary carboxamide  . It is also related to or classified as ethyl ester  .   It is also related to or classified as isopropyl ester  . It is also related to or classified as pyrazoles , thiophenes .


The molecule <smiles>Cc1cccc(N=C=O)c1C</smiles> <smiles>Cc1cccc(N=C=O)c1C</smiles> is an isocyanate that consists of phenyl isocyanate bearing two additional methyl substituents at positions 2 and 3. It has the role of hapten . It is also related to or classified as isocyanates .


The molecule <smiles>COCC(=O)N1[C@H]([C@H]([C@H]1C#N)C2=CC=C(C=C2)C#CCC3CCCC3)CO</smiles> <smiles>COCC(=O)N1[C@H]([C@H]([C@H]1C#N)C2=CC=C(C=C2)C#CCC3CCCC3)CO</smiles> is (2S,3S,4R)-3-[4-(3-cyclopentylprop-1-ynyl)phenyl]-4-(hydroxymethyl)-1-(2-methoxy-1-oxoethyl)-2-azetidinecarbonitrile. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C[N+](=C(N)NP(=O)([O-])[O-])CC(=O)[O-]</smiles> is dianion of N-phosphocreatine arising from deprotonation of the phospho and carboxy groups and protonation of the guanidino group; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of a N-phosphocreatine.


The molecule <smiles>C=1(N(N=C(C1)Br)C=2C(=CC=CN2)Cl)C(NC=3C(=CC(=CC3C(=O)NC)Cl)C)=O</smiles> <smiles>C=1(N(N=C(C1)Br)C=2C(=CC=CN2)Cl)C(NC=3C(=CC(=CC3C(=O)NC)Cl)C)=O</smiles> is A carboxamide resulting from the formal condensation of the carboxylic acid group of 3-bromo-1-(3-chloropyridin-2-yl)-1H-pyrazole-5-carboxylic acid with the primary amino group of 2-amino-5-chloro-N,3-dimethylbenzamide. The first of the anthranilic diamide insecticides, it is a ryanodine receptor activator and is used to protect a wide variety of crops, including corn, cotton, grapes, rice and potatoes. It has the role of ryanodine receptor agonist . It is also related to or classified as secondary carboxamide  .   It is also related to or classified as organobromine compound  . It is also related to or classified as pyrazole insecticide , pyridines , monochlorobenzenes , pyrazoles .


The molecule <smiles>CCN[C@@H](CC(=O)N)C(=O)O</smiles> is an optically active form of N-ethylasparagine having L-configuration. It is a N-ethylasparagine, a L-asparagine derivative and a non-proteinogenic L-alpha-amino acid.


The molecule <smiles>CC/C=C\\CC(/C=C/C=C\\CCCCCCCC(=O)O)OO</smiles> is a hydroperoxyoctadecatrienoic acid that is (9Z,11E,15Z)-octadecatrienoic acid which is substituted at position 13 by a hydroperoxy group. It is a conjugate acid of a (9Z,11E,15Z)-13-hydroperoxyoctadecatrienoate.


The molecule <smiles>O([C@H]1[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)CO[C@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)CO</smiles> <smiles>O([C@H]1[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)CO[C@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)CO</smiles> is A galactotriose consisting of two alpha-D-galactopyranose residues and a beta-D-galactopyranose residue joined in sequence by (1->6) and (1->3) glycosidic bonds. Its functional parent is alpha-D-Galp-(1->3)-beta-D-Galp . It is also related to or classified as galactotriose .


The molecule <smiles>Cc1c(cccc1N=C=S)N=C=S</smiles> <smiles>Cc1c(cccc1N=C=S)N=C=S</smiles> is A toluene meta-diisothiocyanate in which the isothiocyanato groups are at positions 2 and 6 relative to the methyl group on the benzene ring. It has the role of hapten . It is also related to or classified as toluene meta-diisothiocyanate .


The molecule <smiles>C12C(C3C1N(C(N=C3N)=O)[C@@H]4O[C@@H]([C@H](C4)O)CO)C(=NC(N2[C@@H]5O[C@@H]([C@H](C5)O)CO)=O)N</smiles> <smiles>C12C(C3C1N(C(N=C3N)=O)[C@@H]4O[C@@H]([C@H](C4)O)CO)C(=NC(N2[C@@H]5O[C@@H]([C@H](C5)O)CO)=O)N</smiles> is A nucleoside analogue obtained by formal cyclodimerisation of 2'-deoxycytidine. It has the role of Mycoplasma genitalium metabolite . It is also related to or classified as cyclobutadipyrimidine , nucleoside analogue .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@@H]1O[C@H]2[C@H]([C@@H]([C@H](O[C@@H]2OC[C@@H]3[C@H]([C@@H]([C@H]([C@H](O3)O[C@@H]4[C@@H]([C@H]([C@H](O[C@@H]4C(=O)O)O[C@H]5[C@@H]([C@H](O[C@@H]([C@H]5O)O[C@@H]6[C@@H]([C@H](O[C@@H]([C@H]6O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)[C@H](CO)O)O[C@@H]8[C@@H](C[C@@](O[C@@H]8[C@@H](CO[C@@H]9[C@@H]([C@H]([C@H](CO9)N)O)O)O)(C(=O)O)O)O[C@@]1(C[C@H]([C@H]([C@H](O1)[C@@H](CO)O)O)O)C(=O)O)O)[C@H](CO[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)[C@H](CO)O)O)O)O)OP(=O)(O)OCCN)O)O[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)[C@@H](CO)O)O)O)O[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)[C@H](CO)O)O)O)O)O)NC(=O)CN)O)O)[C@@H](CO)O)O)O)CO)O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O</smiles> is an oligosaccharide derivative that is a tetradecasaccharide derivative, the oligosaccharide portion of the Proteus penneri strains 7, 14 and 21 lipopolysaccharide (LPS) core region.


The molecule <smiles>[Fe+3].[O-]P([O-])(=O)[O-].O.O.O.O</smiles> <smiles>[Fe+3].[O-]P([O-])(=O)[O-].O.O.O.O</smiles> is A hydrate that is the tetrahydrate form of iron(3+) phosphate. It is also related to or classified as hydrate .


The molecule <smiles>C1=CC(=CC=C1[C@H]2[C@@H](C(=O)C3=C(C=C(C=C3O2)O)O)C4=C(C=C(C5=C4OC(=CC5=O)C6=CC(=C(C=C6)O)O)O)O)O</smiles> is a biflavonoid found in Rheedia edulis and Garcinia livingstonei. It has a role as a plant metabolite. It is a biflavonoid, a hydroxyflavone and a hydroxyflavanone.


The molecule <smiles>O[As](O)[O-]</smiles> <smiles>O[As](O)[O-]</smiles> is an arsenite ion resulting from the removal of a proton from one of the hydroxy groups of arsenous acid. It is a conjugate acid of arsenite(2-) . It is also related to or classified as arsenite ion , monovalent inorganic anion .


The molecule <smiles>NC(C[Se][Se]CC(N)C(O)=O)C(O)=O</smiles> <smiles>NC(C[Se][Se]CC(N)C(O)=O)C(O)=O</smiles> is selenocystine. Its functional parent is selenocysteine .  It is also related to or classified as diselenide  . It is also related to or classified as selenoamino acid .


The molecule <smiles>O([C@H]1[C@H](O)[C@@H](NC(=O)C)[C@@H](O[C@@H]1CO)OC[C@@H](O)[C@H](O)[C@H](O)[C@@H](NC(=O)C)CO)[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO</smiles> <smiles>O([C@H]1[C@H](O)[C@@H](NC(=O)C)[C@@H](O[C@@H]1CO)OC[C@@H](O)[C@H](O)[C@H](O)[C@@H](NC(=O)C)CO)[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO</smiles> is A glycosyl alditol derivative consisting of N-acetyllactosamine and N-acetyl-D-galactosaminitol joined in sequence by a (1->6) glycosidic bond. Its functional parent is N-acetyllactosamine . Its functional parent is N-acetyl-D-galactosaminitol .  It is also related to or classified as glycoside  . It is also related to or classified as acetamides , glycosyl alditol derivative .


The molecule <smiles>Cc1ccc(cc1N=C=S)N=C=S</smiles> <smiles>Cc1ccc(cc1N=C=S)N=C=S</smiles> is A toluene meta-diisothiocyanate in which the isothiocyanato groups are at positions 2 and 4 relative to the methyl group on the benzene ring. It has the role of hapten . It is also related to or classified as toluene meta-diisothiocyanate .


The molecule <smiles>CCOC(=O)c1ccc(N)cc1</smiles> <smiles>CCOC(=O)c1ccc(N)cc1</smiles> is A benzoate ester having 4-aminobenzoic acid as the acid component and ethanol as the alcohol component. A surface anaesthetic, it is used to suppress the gag reflex, and as a lubricant and topical anaesthetic on the larynx, mouth, nasal cavity, respiratory tract, oesophagus, rectum, urinary tract, and vagina. It has the role of sensitiser . It has the role of topical anaesthetic . It has the role of allergen . It has the role of antipruritic drug . It is also related to or classified as benzoate ester , substituted aniline .


The molecule <smiles>C[C@@]12CC[C@@H]3[C@]4(C=CC(=O)C([C@@H]4C[C@H]([C@]3([C@@]15[C@H](O5)C(=O)O[C@H]2C6=COC=C6)C)OC(=O)C7=CC=CC=C7)(C)C)C</smiles> is a limonoid that is gedunin in which the acetoxy group at position 7 is replaced by a benzoyloxy group. Isolated from Azadirachta indica, it exhibits cytotoxic activity against HL60 leukemia cells. It has a role as an antineoplastic agent and a plant metabolite. It is a delta-lactone, a cyclic terpene ketone, an enone, an epoxide, a member of furans, a pentacyclic triterpenoid, a limonoid and a benzoate ester. It derives from a gedunin.


The molecule <smiles>CC/C=C\\C[C@@H](/C=C/C=C\\C/C=C\\C/C=C\\CCCCCC(=O)O)OO</smiles> is a (7Z,10Z,13Z,15E,19Z)-17-hydroperoxydocosapentaenoic acid in which the chiral centre at position 17 has S-configuration. An intermediate of specialised proresolving mediators. It has a role as a human xenobiotic metabolite. It is a long-chain fatty acid, a hydroperoxy fatty acid and a docosanoid. It derives from a (7Z,10Z,13Z,16Z,19Z)-docosapentaenoic acid. It is a conjugate acid of a (7Z,10Z,13Z,15E,17S,19Z)-17-hydroperoxydocosapentaenoate.


The molecule <smiles>O1[C@@H]([C@H](O)[C@H](O)[C@@H](O)C1O)CO[C@@H]2O[C@@H]([C@@H](O)[C@H](O[C@@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)CO)[C@H]2NC(=O)C)CO</smiles> <smiles>O1[C@@H]([C@H](O)[C@H](O)[C@@H](O)C1O)CO[C@@H]2O[C@@H]([C@@H](O)[C@H](O[C@@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)CO)[C@H]2NC(=O)C)CO</smiles> is an amino trisaccharide consisting of beta-D-galactopyranose, 2-acetamido-2-deoxy-beta-D-glucoypranose and D-galactopyranose residues joined in sequence by (1->3) and (1->6) glycosidic bonds. Its functional parent is beta-D-GlcpNAc-(1->6)-D-Galp . Its functional parent is beta-D-Galp-(1->3)-beta-D-GlcpNAc . It is also related to or classified as acetamides , glucosamine oligosaccharide , amino trisaccharide .


The molecule <smiles>C\C1=C/CC(C)(C)\C=C\C(O)\C(C)=C\CC1</smiles> <smiles>C\C1=C/CC(C)(C)\C=C\C(O)\C(C)=C\CC1</smiles> is A sesquiterpenoid that is (1E,4E,8E)-alpha-humulene which is substituted by a hydroxy group at the carbon atom attached to two double bonds (position 8).  It is also related to or classified as secondary alcohol  . It is also related to or classified as sesquiterpenoid .


The molecule <smiles>[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC(O)C(C)C(O)=O</smiles> <smiles>[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC(O)C(C)C(O)=O</smiles> is 3alpha,7alpha,24-trihydroxy-5beta-cholestan-26-oic acid. It has the role of bile acid metabolite .  It is also related to or classified as 3alpha-hydroxy steroid  . It is also related to or classified as 7alpha-hydroxy steroid  . It is also related to or classified as hydroxy monocarboxylic acid , 24-hydroxy steroid .


The molecule <smiles>C1[C@@H]([C@@H]([C@H]([C@@H](O1)O)O[C@H]2[C@@H]([C@H]([C@@H](O2)CO)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O</smiles> is a trisaccharide consisting of alpha-L-arabinofuranose and alpha-L-arabinopyranose residues joined in sequence by a (1->2) glycosidic bond, and in which a beta-D-glucopyranose residue has been attached to the arabinopyranose residue by a (1->3) glycosidic bond. It derives from a 3-O-beta-D-Glcp-(1->3)-alpha-L-Arap.


The molecule <smiles>[H]C(=O)\C=C/C=C(/O)C(O)=O</smiles> <smiles>[H]C(=O)\C=C/C=C(/O)C(O)=O</smiles> is A 2-hydroxy-6-oxohexa-2,4-dienoic acid having (2E,4Z)-configuration. It is a conjugate acid of (2E,4Z)-2-hydroxy-6-oxohexa-2,4-dienoate . It is also related to or classified as 2-hydroxy-6-oxohexa-2,4-dienoic acid  .


The molecule <smiles>C1CC=[NH+]C1</smiles> <smiles>C1CC=[NH+]C1</smiles> is 1-pyrrolinium. It has the role of human metabolite . It is a conjugate acid of 1-pyrroline . It is also related to or classified as pyrroline  .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)OCCN)[C@@H](/C=C/C=C/CCCCCCC)O</smiles> is a ceramide phosphoethanolamine (35:2) in which the specified spingoid base and acyl group specified are (4E,6E)-tetradecasphingadienine and heneicosanoyl respectively. It derives from a henicosanoic acid.


The molecule <smiles>C\C1=C/CC(C)(C)\C=C\C(=O)\C(C)=C\CC1</smiles> <smiles>C\C1=C/CC(C)(C)\C=C\C(=O)\C(C)=C\CC1</smiles> is A sesquiterpenoid and cyclic ketone that is (1E,4E,8E)-alpha-humulene which is substituted by an oxo group at the carbon atom attached to two double bonds. It is obtained by steam distillation from a type of edible ginger, Zingiber zerumbet Smith,  grown particularly in southeast Asia. It has the role of glioma-associated oncogene inhibitor . It has the role of anti-inflammatory agent . It has the role of plant metabolite . It is also related to or classified as sesquiterpenoid , cyclic ketone .


The molecule <smiles>C[C@H]([C@@H](C(=O)O)NC(=O)[C@H](CCCCN)N)O</smiles> is a dipeptide formed from L-lysine and L-threonine residues. It has a role as a metabolite. It derives from a L-lysine and a L-threonine.


The molecule <smiles>CCCCCCCCCCCCCCC[C@@H](O)[C@H](C)[NH3+]</smiles> <smiles>CCCCCCCCCCCCCCC[C@@H](O)[C@H](C)[NH3+]</smiles> is A cationic sphingoid obtained by protonation of the amino group of 1-deoxysphinganine; major species at pH 7.3. It is a conjugate acid of 1-deoxysphinganine . It is also related to or classified as Deoxysphingoid base , cationic sphingoid .


The molecule <smiles>OC(C(O)\C=N\OC)/C(=N\OC)/C(O)CO</smiles> <smiles>OC(C(O)\C=N\OC)/C(=N\OC)/C(O)CO</smiles> is an oxime ether that is 3,6-bis(methoxyimino)hexane carrying four hydroxy substituents at positions 1, 2, 4 and 5.  It is also related to or classified as oxime O-ether  . It is also related to or classified as tetrol .


The molecule <smiles>C1=CC(=C(C=C1C[C@@H](C(=O)O)N)Cl)O</smiles> is a chloroamino acid comprising a tyrosine core with a chloro- substituent ortho to the phenolic hydroxy group. It has a role as a biomarker and a human metabolite. It is a chloroamino acid, a member of monochlorobenzenes, a L-tyrosine derivative and a non-proteinogenic L-alpha-amino acid.


The molecule <smiles>O([C@H]1[C@H](O)[C@@H](O)[C@@H](O[C@@H]1CO)OC[C@H]2O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO</smiles> <smiles>O([C@H]1[C@H](O)[C@@H](O)[C@@H](O[C@@H]1CO)OC[C@H]2O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO</smiles> is A glucotriose consisting of an alpha-D-glucopyranose residue and two beta-D-glucopyranose residues joined in sequence by (1->4) and (1->6) glycosidic bonds. Its functional parent is beta-maltose . Its functional parent is beta-D-Glcp-(1->6)-beta-D-Glcp . It is also related to or classified as glucotriose .


The molecule <smiles>CCCCCCCC\C=C/CCCCCCCC(=O)OCC(CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> <smiles>CCCCCCCC\C=C/CCCCCCCC(=O)OCC(CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> is A beta-D-galactopyranosyl diglyceride in which the acyl groups at the 1- and 2-positions are both oleoyl. It is also related to or classified as beta-D-galactopyranosyl diglyceride  .


The molecule <smiles>C[NH+](C)CCCN1C2=CC=CC=C2CCC3=C1C=C(C=C3)Cl</smiles> is an ammonium ion resulting from the protonation of the dimethyl-substituted amino group of clomipramine. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a clomipramine.


The molecule <smiles>CCCCCCCCCCCCCCC[C@@H](O)C[NH3+]</smiles> <smiles>CCCCCCCCCCCCCCC[C@@H](O)C[NH3+]</smiles> is A cationic sphingoid obtained by the protonation of the amino group of 1-deoxymethylsphinganine. It is a conjugate acid of 1-deoxymethylsphinganine . It is also related to or classified as Deoxymethylsphingoid base , cationic sphingoid .


The molecule <smiles>O=C1C=C2[C@](OC)(CC[C@]3([C@@]2(O)CC[C@@H]4[C@@]3(C=5NC=6C=CC=CC6C5C4)C)C)O[C@@H]1C(O)(C)C</smiles> <smiles>O=C1C=C2[C@](OC)(CC[C@]3([C@@]2(O)CC[C@@H]4[C@@]3(C=5NC=6C=CC=CC6C5C4)C)C)O[C@@H]1C(O)(C)C</smiles> is 7-methoxypaxilline. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>CC1(C)N=C(CC(C=2C=C(C=CC2O)Br)N1)C=3C=CC=C(C3)OC</smiles> <smiles>CC1(C)N=C(CC(C=2C=C(C=CC2O)Br)N1)C=3C=CC=C(C3)OC</smiles> is 4-bromo-2-[4-(3-methoxyphenyl)-2,2-dimethyl-5,6-dihydro-1H-pyrimidin-6-yl]phenol. It has the role of EC 2.5.1.18 (glutathione transferase) inhibitor . It is also related to or classified as organic molecular entity .


The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O[C@H](CO)C(=O)O)O)O)O)O</smiles> is a D-mannosyl-D-glyceric acid where an alpha-D-mannosyl residue is attached at the 2-position. It has a role as an Escherichia coli metabolite. It derives from an alpha-D-mannose. It is a conjugate acid of a 2-(alpha-D-mannosyl)-D-glycerate.


The molecule <smiles>OC(CC=C)C1=CC=CC=C1</smiles> <smiles>OC(CC=C)C1=CC=CC=C1</smiles> is an aromatic alcohol that is (but-3-en-1-yl)benzene in which one of the benzylic methylene hydrogens has been replaced by a hydroxy group. It is also related to or classified as aromatic alcohol  . It is also related to or classified as secondary alcohol  . It is also related to or classified as olefinic compound .


The molecule <smiles>CCOC(=O)C1=C(SC=C1C2=CC=C(C=C2)C)NC(=O)CCN3CCOCC3</smiles> <smiles>CCOC(=O)C1=C(SC=C1C2=CC=C(C=C2)C)NC(=O)CCN3CCOCC3</smiles> is 4-(4-methylphenyl)-2-[[3-(4-morpholinyl)-1-oxopropyl]amino]-3-thiophenecarboxylic acid ethyl ester. Its functional parent is beta-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>Oc1c(N=Nc2ccccc2S(O)(=O)=O)c(cc2cc(cc(Nc3nc(Cl)nc(Nc4ccc(Nc5nc(Cl)nc(Nc6cc(cc7cc(c(N=Nc8ccccc8S(O)(=O)=O)c(O)c67)S(O)(=O)=O)S(O)(=O)=O)n5)cc4)n3)c12)S(O)(=O)=O)S(O)(=O)=O</smiles> <smiles>Oc1c(N=Nc2ccccc2S(O)(=O)=O)c(cc2cc(cc(Nc3nc(Cl)nc(Nc4ccc(Nc5nc(Cl)nc(Nc6cc(cc7cc(c(N=Nc8ccccc8S(O)(=O)=O)c(O)c67)S(O)(=O)=O)S(O)(=O)=O)n5)cc4)n3)c12)S(O)(=O)=O)S(O)(=O)=O</smiles> is A bis(azo) compound that consists of a benzene core having two (4-amino-6-chloro-1,3,5-triazin-2-yl)amino groups attached at positions 1 and 4 and which in turn have 5-hydroxy-6-[(2-sulfophenyl)diazenyl]-2,7-disulfonaphthalen-4-yl groups attached to their 4-amino functions. It has the role of dye . It is also related to or classified as azobenzenes  . It is also related to or classified as naphthalenesulfonic acid , chloro-1,3,5-triazine , diamino-1,3,5-triazine , bis(azo) compound .


The molecule <smiles>C[C@@H]([C@@H](/C=C/C=C/C1=C(C(=CC=C1)O)C=O)O)O</smiles> is a member of the class of benzaldehydes that is salicylaldehyde which is substituted at position 6 by a (1E,3E,5R,6S)-5,6-dihydroxyhepta-1,3-dien-1-yl group. An isomer of pyriculol. It has a role as a fungal metabolite. It is a heptaketide, a member of benzaldehydes, a homoallylic alcohol, a member of phenols, a secondary allylic alcohol and a triol.


The molecule <smiles>CC(CCC(C)OS(C)(=O)=O)OS(C)(=O)=O</smiles> <smiles>CC(CCC(C)OS(C)(=O)=O)OS(C)(=O)=O</smiles> is A methanesulfonate ester that is hexane-2,5-diol in which the hydrogens of the hydroxy groups are replaced by methanesulfonyl groups. It has the role of alkylating agent . It has the role of mutagen . It is also related to or classified as methanesulfonate ester  .


The molecule <smiles>S([C@@]1(N(C(=O)[C@](OC)([C@H](SC)C=2C3=C(C=CC=C3)NC2)NC1=O)C)C(C)C)C</smiles> <smiles>S([C@@]1(N(C(=O)[C@](OC)([C@H](SC)C=2C3=C(C=CC=C3)NC2)NC1=O)C)C(C)C)C</smiles> is Phaeosphaone D. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C1=CC(=CN=C1)C2=CC=C(O2)CN</smiles> is a member of the class of furans that is furan which is substituted by aminomethyl and pyridy-3-yl groups at positions 2 and 5 respectively. It is a member of furans and a member of pyridines.


The molecule <smiles>S1[C@]2(N(C(=O)[C@@H]([C@]13C(=O)NC4=C3C=CC=C4)NC2=O)C)C</smiles> <smiles>S1[C@]2(N(C(=O)[C@@H]([C@]13C(=O)NC4=C3C=CC=C4)NC2=O)C)C</smiles> is Pseudellone A. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>CC[NH3+].[O-]C(=O)C(F)(F)F</smiles> <smiles>CC[NH3+].[O-]C(=O)C(F)(F)F</smiles> is an organoammonium salt resulting from the mixing of equimolar amounts of trifluoroacetic acid and ethylamine. It is also related to or classified as organoammonium salt .


The molecule <smiles>COCC1=C2C(=NN1)OC(=C(C23CCSCC3)C#N)N</smiles> <smiles>COCC1=C2C(=NN1)OC(=C(C23CCSCC3)C#N)N</smiles> is 6-amino-3-(methoxymethyl)-5-spiro[2H-pyrano[2,3-c]pyrazole-4,4'-thiane]carbonitrile. It is also related to or classified as organic sulfide  . It is also related to or classified as nitrile  . It is also related to or classified as oxaspiro compound , organosulfur heterocyclic compound .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O</smiles> is a beta-D-glucosyl-N-acylsphingosine in which the acyl group is specified as tricosanoyl. It has a role as a mouse metabolite. It derives from a tricosanoic acid.


The molecule <smiles>CCCCCCCCCCCCCCC[C@@H](O)[C@H](C)N</smiles> <smiles>CCCCCCCCCCCCCCC[C@@H](O)[C@H](C)N</smiles> is A bioactive sphingoid, sphinganine, in which the terminal hydroxy group has been replaced by a hydrogen. It has the role of antineoplastic agent . Its functional parent is sphinganine .  It is also related to or classified as sphingoid  . It is also related to or classified as amino alcohol .


The molecule <smiles>[H-]</smiles> <smiles>[H-]</smiles> is the general name for the hydrogen anion H(-), to be used without regard to the hydrogen nuclear mass (either for hydrogen in its natural abundance or where it is not desired to distinguish between the isotopes). It is also related to or classified as monoatomic hydrogen  .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](OC1O)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O</smiles> is an aminotrisaccharide that is 2-acetamido-2-deoxy-D-glucopyranose in which the hydroxy groups at positions 4 and 6 have been glycosylated by a beta-D-galactopyranosyl group and a beta-D-glucopyranosyl group, respectively. It is an amino sugar, an amino trisaccharide, a member of acetamides, a beta-D-glucoside and a beta-D-galactoside. It derives from a beta-D-Galp-(1->4)-D-GlcpNAc and a beta-D-Glcp-(1->6)-D-GlcpNAc.


The molecule <smiles>CN1C2=C(C=C1C(=O)OCC(=O)NCC3=CC=CS3)SC=C2</smiles> <smiles>CN1C2=C(C=C1C(=O)OCC(=O)NCC3=CC=CS3)SC=C2</smiles> is 4-methyl-5-thieno[3,2-b]pyrrolecarboxylic acid [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] ester. It is also related to or classified as organic heterobicyclic compound , organonitrogen heterocyclic compound , organosulfur heterocyclic compound .


The molecule <smiles>CC[NH3+].CCC([O-])=O</smiles> <smiles>CC[NH3+].CCC([O-])=O</smiles> is an organoammonium salt resulting from the mixing of equimolar amounts of propanoic acid and ethylamine. It is also related to or classified as organoammonium salt .


The molecule <smiles>O([C@H]1[C@H](O)[C@@H](NC(=O)C)C(O[C@@H]1CO)O)C2O[C@@H]([C@@H](O)[C@H](O)[C@H]2NC(=O)C)CO</smiles> <smiles>O([C@H]1[C@H](O)[C@@H](NC(=O)C)C(O[C@@H]1CO)O)C2O[C@@H]([C@@H](O)[C@H](O)[C@H]2NC(=O)C)CO</smiles> is an amino disaccharide consisting of two 2-acetamido-2-deoxy-D-glucopyranose residues joined by a (1->4) glycosidic bond. The stereochemistry at the anomeric centre of each D-GlcpNAc moiety is not stated. It is also related to or classified as partially-defined glycan , acetamides , amino disaccharide .


The molecule <smiles>C(CN)CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)C(=O)[O-])O)O)O</smiles> is a carbohydrate acid derivative anion in which the anionic species formed by proton loss from the carboxy function of beta-D-galacturonic acid is linked glycosidically to a 3-aminopropyl group. It is a conjugate base of a 3-aminopropyl beta-D-galactopyranosiduronic acid.


The molecule <smiles>OC(=O)\C=C\C(=C/C(=O)C(O)=O)[N+]([O-])=O</smiles> <smiles>OC(=O)\C=C\C(=C/C(=O)C(O)=O)[N+]([O-])=O</smiles> is an oxo dicarboxylic acid that is 6-oxohepta-2,4-dienedioic acid substituted at position 4 by a nitro group. It is a conjugate acid of 4-nitro-6-oxohepta-2,4-dienedioate . It is also related to or classified as ketone  . It is also related to or classified as C-nitro compound , oxo dicarboxylic acid .


The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)CCC/C=C\CCCCCCCCCC)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)CCC/C=C\CCCCCCCCCC)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> is (5Z)-hexadec-5-enoyl-CoA(4-). It is also related to or classified as monounsaturated fatty acyl-CoA(4-)  . It is also related to or classified as long-chain 3-substituted propanoyl-CoA(4-)  .


The molecule <smiles>CCSCCSP(=S)(OC)OC</smiles> is an organic thiophosphate, an organothiophosphate insecticide and an organosulfur compound. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an acaricide and an agrochemical. It derives from a 2-(ethylsulfanyl)ethanethiol.


The molecule <smiles>OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@H](CO)[C@@H](O)[C@@H]2O)Oc2c(oc3cc(O)cc(O)c3c2=O)-c2ccc(O)cc2)[C@H](O[C@@H]2O[C@H](COC(=O)\C=C\c3ccc(O)cc3)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@H](CO)[C@@H](O)[C@@H]2O)Oc2c(oc3cc(O)cc(O)c3c2=O)-c2ccc(O)cc2)[C@H](O[C@@H]2O[C@H](COC(=O)\C=C\c3ccc(O)cc3)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O</smiles> is A trihydroxyflavone that is kaempferol  substituted at position 3 by a 6-(4-coumaroyl)-beta-D-glucosyl-(1->2)-beta-D-glucosyl-(1->2)-beta-D-glucosyl moiety via a glycosidic linkage. Its functional parent is kaempferol . Its functional parent is trans-4-coumaric acid .  It is also related to or classified as flavonol 3-O-[6-(4-coumaroyl)-beta-D-glucosyl-(1->2)-beta-D-glucosyl-(1->2)-beta-D-glucoside]s  . It is also related to or classified as trihydroxyflavone , cinnamate ester .


The molecule <smiles>CC[NH3+].CC(C)(C)C([O-])=O</smiles> <smiles>CC[NH3+].CC(C)(C)C([O-])=O</smiles> is an organoammonium salt resulting from the mixing of equimolar amounts of pivalic acid and ethylamine. It is also related to or classified as organoammonium salt .


The molecule <smiles>C1=CC(=C(C=C1Cl)Cl)OCCCC(=O)N[C@@H](CCC(=O)N)C(=O)[O-]</smiles> is an N-acyl-L-alpha-amino acid anion resulting from the deprotonation of the carboxy group of N(2)-[4-(2,4-dichlorophenoxy)butanoyl]-L-glutamine. The major species at pH 7.3. It is a conjugate base of a N(2)-[4-(2,4-dichlorophenoxy)butanoyl]-L-glutamine.


The molecule <smiles>OC(=O)\C=C\C(O)=C\C=O</smiles> <smiles>OC(=O)\C=C\C(O)=C\C=O</smiles> is A muconic semialdehyde that is hexa-2,4-dienoic acid substituted at positions 4 and 6 by hydroxy and oxo groups respectively (the 2E,4Z-isomer). It is a conjugate acid of (2E,4Z)-4-hydroxy-6-oxohexa-2,4-dienoate . It is also related to or classified as 3-oxo aldehyde  . It is also related to or classified as muconic semialdehyde .


The molecule <smiles>CCOC(=O)\C=C\C1=CC=CO1</smiles> <smiles>CCOC(=O)\C=C\C1=CC=CO1</smiles> is an ethyl 3-(2-furyl)acrylate in which the double bond adopts a trans-configuration. It has the role of flavouring agent . It is also related to or classified as ethyl 3-(2-furyl)acrylate  .


The molecule <smiles>CCCCCC/C=C\\CCCCCCCCO</smiles> is a member of the class of hexadecen-1-ols that is hexadecanol containing a double bond located at position 9 (the Z-geoisomer). It has a role as an epitope.


The molecule <smiles>O([C@@H]1[C@@H](O[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@@H]2O)CO)C(O[C@@H]([C@H]1O)CO)O)[C@@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)CO</smiles> <smiles>O([C@@H]1[C@@H](O[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@@H]2O)CO)C(O[C@@H]([C@H]1O)CO)O)[C@@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)CO</smiles> is A trisaccharide that is D-glucopyranose in which the hydroxy groups at positions 2 and 3 have been converted into the corresponding alpha-D-mannopyranosyl and beta-D-galactopyranosyl derivatives, respectively. It is also related to or classified as trisaccharide .


The molecule <smiles>CCCCCCCCCCCCCCCCOC(=O)C1=CC=CC=C1</smiles> is a benzoate ester resulting from the formal condensation of the carboxy group of benzoic acid with the hydroxy group of hexadecan-1-ol. It has a role as a bacterial xenobiotic metabolite. It derives from a hexadecan-1-ol and a benzoic acid.


The molecule <smiles>CC[NH3+].[O-][N+]([O-])=O</smiles> <smiles>CC[NH3+].[O-][N+]([O-])=O</smiles> is an organoammonium salt resulting from the mixing of equimolar amounts of nitric acid and ethylamine. First prepared in 1914, it was one of the first ionic liquids found that had a melting point below room temperature (m.p. 12degreeC). It has the role of protic solvent . It is also related to or classified as organoammonium salt , ionic liquid .


The molecule <smiles>S(OC[C@H]1OC(O)[C@H](NC(=O)C)[C@@H](O)[C@@H]1O[C@@H]2OC(=C(O)[C@H](O)[C@H]2O)C(O)=O)(O)(=O)=O</smiles> <smiles>S(OC[C@H]1OC(O)[C@H](NC(=O)C)[C@@H](O)[C@@H]1O[C@@H]2OC(=C(O)[C@H](O)[C@H]2O)C(O)=O)(O)(=O)=O</smiles> is an oligosaccharide sufate consisting of alpha-L-threo-hex-4-enopyranuronic acid and 2-acetamido-2-deoxy-6-O-sulfo-D-glucopyranose joined in sequence by a (1->4) glycosidic bond.  It is also related to or classified as enol  . It is also related to or classified as amino disaccharide , oligosaccharide sulfate , alpha,beta-unsaturated monocarboxylic acid .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1OC[C@@H](C(=O)[O-])[NH3+])CO)O)OC2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O</smiles> is zwitterionic form of O-(3-O-D-galactosyl-N-acetyl-beta-D-galactosaminyl)-L-serine arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3. It is a tautomer of an O-(3-O-D-galactosyl-N-acetyl-beta-D-galactosaminyl)-L-serine.


The molecule <smiles>NC(CO)(CO)CO.NC(CO)(CO)CO.OC(=O)\C=C/C(O)=O</smiles> <smiles>NC(CO)(CO)CO.NC(CO)(CO)CO.OC(=O)\C=C/C(O)=O</smiles> is A maleate salt resulting from the reaction of tris and maleic acid in the molar ratio tris:maleic acid = 2:1. It has the role of buffer . It is also related to or classified as maleate salt .


The molecule <smiles>CC(=O)CC(O)=O</smiles> <smiles>CC(=O)CC(O)=O</smiles> is A 3-oxo monocarboxylic acid that is butyric acid bearing a 3-oxo substituent. It has the role of metabolite . Its functional parent is butyric acid . It is a conjugate acid of acetoacetate . It is also related to or classified as 3-oxo fatty acid , ketone body .


The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)/C=C/CCC/C=C\CCCCCCCCCC)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)/C=C/CCC/C=C\CCCCCCCCCC)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> is (2E,7Z)-octadecadi-2,7-enoyl-CoA(4-). Its functional parent is (7Z)-octadecenoyl-CoA(4-) . It is also related to or classified as long-chain 2,3-trans-enoyl CoA(4-)  .


The molecule <smiles>CCCCCCCC/C=C\\CC(=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</smiles> is an acyl-CoA(4-) species arising from deprotonation of the phosphate and diphosphate OH groups of cis-dodec-3-enoyl-CoA; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of a cis-dodec-3-enoyl-CoA.


The molecule <smiles>O=C1O[C@@](N(O)N=C1[C@H](CC)C)(C(=O)OCC)[C@H](CC)C</smiles> <smiles>O=C1O[C@@](N(O)N=C1[C@H](CC)C)(C(=O)OCC)[C@H](CC)C</smiles> is Conflamide H. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>CC[NH3+].CS([O-])(=O)=O</smiles> <smiles>CC[NH3+].CS([O-])(=O)=O</smiles> is an organoammonium salt resulting from the mixing of equimolar amounts of methanesulfonic acid and ethylamine. It is also related to or classified as methanesulfonate salt .


The molecule <smiles>[H][C@@]12COc3cc(O)ccc3[C@]1([H])Oc1cc(OC)ccc21</smiles> <smiles>[H][C@@]12COc3cc(O)ccc3[C@]1([H])Oc1cc(OC)ccc21</smiles> is the (-)-enantiomer of medicarpin. It has the role of plant metabolite . It is also related to or classified as medicarpin  .


The molecule <smiles>C[C@H](CCC(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C(=O)[O-])O)O)O)[C@H]2CC[C@@H]3[C@@]2([C@H](C[C@H]4[C@H]3CC[C@H]5[C@@]4(CC[C@H](C5)O)C)O)C</smiles> is a steroid glucuronide anion that is the conjugate base of deoxycholic acid 24-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is a steroid glucosiduronic acid anion, a beta-D-glucosiduronate and a monocarboxylic acid anion. It is a conjugate base of a deoxycholic acid 24-O-(beta-D-glucuronide).


The molecule <smiles>Cc1ccc(Cl)c(Nc2ccccc2C(O)=O)c1Cl</smiles> <smiles>Cc1ccc(Cl)c(Nc2ccccc2C(O)=O)c1Cl</smiles> is an aminobenzoic acid that is anthranilic acid in which one of the hydrogens attached to the nitrogen is replaced by a 2,6-dichloro-3-methylphenyl group. A non-steroidal anti-inflammatory drug, it is used as the sodium salt for the treatment of dysmenorrhoea (painful periods), osteoarthritis and rheumatoid arthritis. It has the role of non-steroidal anti-inflammatory drug . It has the role of analgesic . It has the role of antipyretic . It has the role of EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor . It has the role of antineoplastic agent . It has the role of anticonvulsant . It has the role of antirheumatic drug . It has the role of EC 1.13.11.34 (arachidonate 5-lipoxygenase) inhibitor . It is a conjugate acid of meclofenamic acid(1-) .  It is also related to or classified as organochlorine compound  . It is also related to or classified as aminobenzoic acid , secondary amino compound .


The molecule <smiles>CC(=O)C1=C2C(=CC(=N1)C(=O)N/C=C/C(=O)OC)C3=CC=CC=C3N2</smiles> is a beta-carboline alkaloid isolated from Stellaria dichotoma var. lanceolata. S It has a role as a plant metabolite. It is a beta-carboline alkaloid, an organic heterotricyclic compound, a monocarboxylic acid amide, an aromatic ketone and a methyl ester.


The molecule <smiles>CC(=O)OC1=CC(=NC2=CC=CC=C21)C=CC3=CC(=CC(=C3OC(=O)C)[N+](=O)[O-])OC</smiles> <smiles>CC(=O)OC1=CC(=NC2=CC=CC=C21)C=CC3=CC(=CC(=C3OC(=O)C)[N+](=O)[O-])OC</smiles> is acetic acid [2-[2-(2-acetyloxy-5-methoxy-3-nitrophenyl)ethenyl]-4-quinolinyl] ester. It is also related to or classified as aromatic ether , C-nitro compound .


The molecule <smiles>CN(C)C1=CC2=C(C=C1)NC3=C(O2)C(=O)C(=O)C=C3C(=O)[NH3+]</smiles> is an organic cation that is 3,4-dihydroxyphenoxazin-5-ium carrying additional carbamoyl and dimethylamino groups at positions 1 and 7 respectively. The chloride salt is the histological dye 'Gallamin blue'. It has a role as a fluorochrome and a histological dye.


The molecule <smiles>CC[NH3+].[H]C([O-])=O</smiles> <smiles>CC[NH3+].[H]C([O-])=O</smiles> is an organoammonium salt resulting from the mixing of equimolar amounts of formic acid and ethylamine. It is also related to or classified as organoammonium salt .


The molecule <smiles>CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)N=CCCCC=NC3=CC=C(C=C3)N)C(=O)O)C</smiles> is penicillanic acid carrying a (p-aminophenyl)imino]pentylidene}amino substituent at the 6beta position. It has been used as a hapten in the production of a generic monoclonal antibody for determining penicillin residues in milk. It has a role as a hapten.