anonymous041/ChEBI-Augmented huggingface dataset:
The molecule CC(C)=CC[C@@H]1C[C@]23C[C@@H](CC=C(C)C)C(C)(C)[C@](CC=C(C)C)(C(=O)C(C(=O)c4ccc(O)c(O)c4)=C2OC1(C)C)C3=O CC(C)=CC[C@@H]1C[C@]23C[C@@H](CC=C(C)C)C(C)(C)[C@](CC=C(C)C)(C(=O)C(C(=O)c4ccc(O)c(O)c4)=C2OC1(C)C)C3=O is isoxanthochymol. It has the role of metabolite . It is also related to or classified as monoterpenoid .
The molecule Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@H]2OC3(O[C@@H]12)C(C=C(C=C3[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@H]2OC3(O[C@@H]12)C(C=C(C=C3[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O is A sprioketal resulting from the formal condensation of the 2'- and 3'- hydroxy groups of ATP with picric acid. It has the role of antagonist . Its functional parent is ATP . Its functional parent is ({[(2R,3S,4R,5R)-3,4-dihydroxy-5-(9H-purin-9-yl)oxolan-2-yl]methyl phosphonato}oxy)(phosphonatooxy)phosphinate . Its functional parent is picric acid . It is a conjugate acid of TNP-ATP(5-) . It is also related to or classified as C-nitro compound , spiroketal .
The molecule CC1=NC(=CC=C1)C2=NN3CCCC3=C2C4=C5C=C(C=CC5=NC=C4)C(=O)N is a pyrrolopyrazole that is 5,6-dihydro-4H-pyrrolo[1,2-b]pyrazole which is substituted at positions 2 and 3 by 6-methylpyridin-2-yl and 6-(aminocarbonyl)quinolin-4-yl groups, respectively. A Transforming growth factor-betaRI (TGF-betaRI) kinase inhibitor, it blocks TGF-beta-mediated tumor growth in glioblastoma. It has a role as a TGFbeta receptor antagonist and an antineoplastic agent. It is a member of quinolines, a pyrrolopyrazole, a member of methylpyridines, an aromatic amide and a monocarboxylic acid amide.
The molecule C(C[NH3+])C(C[C@@H](C(=O)[O-])[NH3+])O is an alpha-amino-acid cation obtained by deprotonation of the carboxy group and protonation of the amino groups of 4-hydroxy-L-lysine: major species at pH 7.3. It is a conjugate acid of a 4-hydroxy-L-lysine.
The molecule NC(=N)c1ccc(cc1)-c1cc2ccc(cc2[nH]1)C(N)=N NC(=N)c1ccc(cc1)-c1cc2ccc(cc2[nH]1)C(N)=N is DAPI. It has the role of fluorochrome . It is also related to or classified as indoles .
The molecule CCOCCOCCOCC CCOCCOCCOCC is A polyether that consists of undecane in which the carbon atoms at positions 3, 6 and 9 are replaced by oxygen atoms. It is also related to or classified as polyether  .
The molecule C/C=C/C=C/C(=O)N1C[C@@H](N(C[C@H]1C)C)C is an enamide obtained by formal condensation of the carboxy group of (2E,4E)-hexa-2,4-dienoic acid with the secondary amino group of (2S,5R)-1,2,5-trimethylpiperazine. It has a role as an Aspergillus metabolite. It is a N-acylpiperazine, a N-alkylpiperazine, an enamide, an alkaloid and a tertiary carboxamide. It derives from a (2E,4E)-hexa-2,4-dienoic acid.
The molecule CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5NC(C)=O)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5NC(C)=O)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O is A branched amino oligosaccharide that is beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-beta-D-GlcNAc in which the mannosyl group is substituted at position 6 by a beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-alpha-D-Man group and at position 3 by a beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-[beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->6)]-alpha-D-Man group. It is also related to or classified as beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-[beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)]-alpha-D-Manp-(1->3)-[beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-D-GlcpNAc  . It is also related to or classified as glucosamine oligosaccharide , amino oligosaccharide .
The molecule [77Se] is the stable isotope of selenium with relative atomic mass 76.919915, 7.60 atom percent natural abundance and nuclear spin 1/2.
The molecule CC(C)=CC[C@H](C[C@]12C[C@H](CC=C(C)C)C(C)(C)[C@](CC=C(C)C)(C(=O)C(C(=O)c3ccc(O)c(O)c3)=C1O)C2=O)C(C)=C CC(C)=CC[C@H](C[C@]12C[C@H](CC=C(C)C)C(C)(C)[C@](CC=C(C)C)(C(=O)C(C(=O)c3ccc(O)c(O)c3)=C1O)C2=O)C(C)=C is guttiferone E. It has the role of metabolite . It is also related to or classified as monoterpenoid .
The molecule Oc1cc(O)cc(c1)C1CC(=O)c2c(O)cc(O)cc2O1 Oc1cc(O)cc(c1)C1CC(=O)c2c(O)cc(O)cc2O1 is A tetrahydroxyflavanone that is flavanone substituted by hydroxy groups at positions 5, 7, 3' and 5' respectively. It has been isolated from Cyperus teneriffae. It has the role of plant metabolite . Its functional parent is flavanone . It is also related to or classified as tetrahydroxyflavanone .
The molecule O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC=2C=C(C=CC2O)/C=C/C(=O)C3=C(O)C=C(O)C=C3)CO O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC=2C=C(C=CC2O)/C=C/C(=O)C3=C(O)C=C(O)C=C3)CO is Monospermoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .
The molecule CC(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)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C(=O)c1ccccc1 CC(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)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C(=O)c1ccccc1 is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of phenylglyoxylic acid. Its functional parent is coenzyme A . Its functional parent is phenylglyoxylic acid . It is a conjugate acid of phenylglyoxylyl-CoA(4-) . It is also related to or classified as acyl-CoA  .
The molecule C1[C@H]([C@@H](C([C@@H]([C@H]1[NH3+])O)O)O)[NH3+] is an organic cation obtained by protonation of the two free amino groups of 2-deoxystreptamine; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a 2-deoxystreptamine(1+).
The molecule C1CC(c2ccccc2)c2ccccc2O1 C1CC(c2ccccc2)c2ccccc2O1 is the simplest member of the class of neoflavans, that is 3,4-dihydro-2H-1-benzopyran substituted by a phenyl group at position 4. It is also related to or classified as neoflavans  .
The molecule C1=CC=C2C(=C1)C(=CN2)CC(=O)NC(CCC(=O)[O-])C(=O)[O-] is a dicarboxylic acid dianion obtained by deprotonation of the carboxy groups of N-(indole-3-acetyl)glutamic acid. It has a role as a plant metabolite. It is a conjugate base of a N-(indole-3-acetyl)glutamic acid.
The molecule CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@H](CN([C@@H](CO2)C)CCC(F)(F)F)C)OC)C CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@H](CN([C@@H](CO2)C)CCC(F)(F)F)C)OC)C is N-[(5S,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(3,3,3-trifluoropropyl)-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 C1=CC(=CC=C1C[C@@H](C(=O)O)NC(=O)[C@H](CCC(=O)N)N)O is a dipeptide obtained by formal condensation of the carboxy group of L-glutamine with the amino group of L-tyrosine. It derives from a L-glutamine and a L-tyrosine.
The molecule C[C@H](O)[C@@H](O)[C@@H](O)C(=O)COP(O)(O)=O C[C@H](O)[C@@H](O)[C@@H](O)C(=O)COP(O)(O)=O is the 1-O-phospho derivative of L-fuculose. Its functional parent is L-fuculose . It is a conjugate acid of L-fuculose 1-phosphate(2-) . It is also related to or classified as deoxyketohexose phosphate .
The molecule CC(=O)ONc1ccc(cc1)-c1ccccc1 CC(=O)ONc1ccc(cc1)-c1ccccc1 is an N-acetoxyarylamine having 1,1'-biphenyl-4-amine as the arylamine component. Its functional parent is biphenyl-4-amine . It is also related to or classified as N-acetoxyarylamine  .
The molecule [C@H]1([C@H](C(=O)O[C@H]1[C@@H](C(=O)O)O)O)O is a delta-lactone that is D-galactono-1,4-lactone in which the hydroxy group at position 6 has been oxidised to the corresponding carboxylic acid. It is a delta-lactone and an aldarolactone. It derives from a D-galactono-1,4-lactone. It is a conjugate acid of a D-galactaro-1,4-lactone(1-).
The molecule CC1=CC[C@H]2C(C)(C)[C@@H](O)CC[C@]2(C)[C@H]1CC[C@H]1C(=C)CC[C@H]2C(C)(C)[C@@H](O)CC[C@]12C CC1=CC[C@H]2C(C)(C)[C@@H](O)CC[C@]2(C)[C@H]1CC[C@H]1C(=C)CC[C@H]2C(C)(C)[C@@H](O)CC[C@]12C is A triterpenoid  isolated from Lansium domesticum. It has the role of plant metabolite .  It is also related to or classified as diol  . It is also related to or classified as triterpenoid  . It is also related to or classified as octahydronaphthalenes .
The molecule COc1ccc(cc1O)-c1oc2cc(O)cc(O)c2c(=O)c1O COc1ccc(cc1O)-c1oc2cc(O)cc(O)c2c(=O)c1O is A monomethoxyflavone that is quercetin methylated at position O-4'. Isolated from Cyperus teneriffae. It has the role of antioxidant . It has the role of metabolite . Its functional parent is quercetin . It is also related to or classified as monomethoxyflavone  . It is also related to or classified as tetrahydroxyflavone  . It is also related to or classified as 7-hydroxyflavonol  .
The molecule O1C(C(O)C(O)C(O)C1OC2=C(O)C=3OC(CC(=O)C3C(O)=C2)C4=CC=CC=C4)CO O1C(C(O)C(O)C(O)C1OC2=C(O)C=3OC(CC(=O)C3C(O)=C2)C4=CC=CC=C4)CO is 5,7,8-Trihydroxyflavanone 7-glucoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .
The molecule C1=C(C=[N+](C=C1C(=O)[S-])[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])[O-])O)O)C(=O)[S-] is an organophosphate oxoanion obtained by deprotonation of the carboxy and phosphate OH groups of pyridinium-3,5-bisthiocarboxylic acid mononucleotide; major species at pH 7.3. It is an organophosphate oxoanion and an organic sulfur anion. It is a conjugate base of a pyridinium-3,5-bisthiocarboxylic acid mononucleotide.
The molecule C[C@](CO)([C@@H](COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=CC(=NC2=O)N)O)O)O)OP(=O)([O-])[O-] is tetraanion of 4-CDP-2-C-methyl-D-erythritol 2-phosphate arising from deprotonation of phosphate and diphosphate groups; major species at pH 7.3. It is a conjugate base of a 4-CDP-2-C-methyl-D-erythritol 2-phosphate.
The molecule c1cc[o+]cc1 c1cc[o+]cc1 is the simplest member of the class of pyryliums that is pyran with a protonated oxygen. It is also related to or classified as pyryliums .
The molecule CC(C)=CCC[C@@]1(C)[C@H](CC=C(C)C)C[C@@]2(CC=C(C)C)C(=O)[C@]1(CC=C(C)C)C(=O)C(C(=O)c1ccc(O)c(O)c1)=C2O CC(C)=CCC[C@@]1(C)[C@H](CC=C(C)C)C[C@@]2(CC=C(C)C)C(=O)[C@]1(CC=C(C)C)C(=O)C(C(=O)c1ccc(O)c(O)c1)=C2O is guttiferone A, (rel-(+))-. It has the role of metabolite . It is also related to or classified as monoterpenoid .
The molecule C1CN(C2=CC=CC=C21)C(=S)NC(=O)C3=CC=CC=C3Br C1CN(C2=CC=CC=C21)C(=S)NC(=O)C3=CC=CC=C3Br is 2-bromo-N-[2,3-dihydroindol-1-yl(sulfanylidene)methyl]benzamide. It is also related to or classified as organohalogen compound  . It is also related to or classified as carbonyl compound .
The molecule CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C(=O)NC2=CC=C(C=C2)O)/C)/C is a retinoid obtained by formal condensation of the carboxy group of all-trans retinoic acid and the anilino group of 4-hydroxyaniline. Synthetic retinoid agonist. Antiproliferative, antioxidant and anticancer agent with a long half-life in vivo. Apoptotic effects appear to be mediated by a mechanism distinct from that of 'classical' retinoids. It has a role as an antineoplastic agent and an antioxidant. It is a retinoid and a monocarboxylic acid amide. It derives from an all-trans-retinoic acid.
The molecule C1CC1C2=NC(=C(C(=N2)N)Cl)C(=O)[O-] is the monocarboxylic acid anion that is the conjugate base of aminocyclopyrachlor formed by loss of a proton from thecarboxy group. It is a conjugate base of an aminocyclopyrachlor.
The molecule C(C(COP(=O)([O-])[O-])O)O is a polyanionic polymer obtained by global deprotonation of the phosphate OH groups of poly(glycerol phosphate). It has a role as a bacterial metabolite. It is a polyanionic polymer and an organophosphate oxoanion. It is a conjugate base of a poly(glycerol phosphate) macromolecule.
The molecule COc1cc2oc(C)cc(=O)c2c(O)c1C COc1cc2oc(C)cc(=O)c2c(O)c1C is eugenitin. It has the role of metabolite . It is also related to or classified as chromones .
The molecule S(O)(=O)(=O)C1=CC=C(C=C1)C.O(CC1=CC=CC=C1)C(=O)CN S(O)(=O)(=O)C1=CC=C(C=C1)C.O(CC1=CC=CC=C1)C(=O)CN is Benzyl glycinate 4-methylbenzenesulfonate salt. It is also related to or classified as alpha-amino acid ester  .
The molecule CC(C)=CC[C@@H]1C[C@@]2(CC=C(C)C)C(=O)[C@](CC=C(C)C)(C(=O)C(C(=O)c3ccccc3)=C2O)C1(C)C CC(C)=CC[C@@H]1C[C@@]2(CC=C(C)C)C(=O)[C@](CC=C(C)C)(C(=O)C(C(=O)c3ccccc3)=C2O)C1(C)C is 6-epi-clusianone, (rel)-. It has the role of metabolite . It is also related to or classified as monoterpenoid .
The molecule C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)NC(=O)C)O[C@H]4[C@H]([C@H](O[C@H]([C@@H]4O)O[C@@H]5[C@H](OC([C@@H]([C@H]5O)O)O)CO)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)O)O[C@H]8[C@H]([C@@H]([C@@H]([C@@H](O8)C)O)O)O)NC(=O)C)O)CO)O)O)O is a branched amino octasaccharide consisting of a beta-D-galactosyl-(1->4)-D-glucose moiety with the galactosyl residue having an alpha-L-fucosyl-(1->3)-[beta-D-galactosyl-(1->3)]-N-acetyl-beta-D-glucosaminyl group attached at the 3-position and an alpha-L-fucosyl-(1->3)-[beta-D-galactosyl-(1->4)]-N-acetyl-beta-D-glucosaminyl group at the 6-position. It is a glucosamine oligosaccharide and an amino octasaccharide.
The molecule C1COCCN1C(=O)CN2C(=O)CSC3=C2C=CC=N3 C1COCCN1C(=O)CN2C(=O)CSC3=C2C=CC=N3 is 1-[2-(4-morpholinyl)-2-oxoethyl]-2-pyrido[2,3-b][1,4]thiazinone. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .
The molecule C1=CC(=O)C=CC1=NC2=CC=C(C=C2)O is a quinone imine obtained by formal condensation of one of the keto groups of benzoquinone with the amino group of 4-hydroxyaniline. It has a role as a dye.
The molecule [Cl-].OC[C@H]1O[C@@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O [Cl-].OC[C@H]1O[C@@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O is A member of the class of anthocyanin chlorides that has pelargonidin 3-O-beta-D-glucoside as the cationic counterpart. It is also related to or classified as anthocyanin chlorides .
The molecule CCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@H]([C@@H](CN(C2=O)C)OC)C)CC3=CC=CC=C3OC)C CCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@H]([C@@H](CN(C2=O)C)OC)C)CC3=CC=CC=C3OC)C is N-[(4R,7R,8S)-8-methoxy-5-[(2-methoxyphenyl)methyl]-4,7,10-trimethyl-11-oxo-2-oxa-5,10-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 C1=CC=C(C=C1)CC2=NC(=CN3C2=NC(=C3O)CC4=CC=C(C=C4)OS(=O)(=O)[O-])C5=CC=C(C=C5)OS(=O)(=O)[O-] is a doubly-charged organosulfate oxoanion arising from deprotonation of both sulfo groups of Watasenia luciferin; major species at pH 7.3. It is a conjugate base of a Watasenia luciferin.
The molecule CC(C)=CCC[C@@]1(C)[C@@H](CC=C(C)C)C[C@]2(CC=C(C)C)C(=O)[C@@]1(CC=C(C)C)C(=O)C(C(=O)c1cccc(O)c1)=C2O CC(C)=CCC[C@@]1(C)[C@@H](CC=C(C)C)C[C@]2(CC=C(C)C)C(=O)[C@@]1(CC=C(C)C)C(=O)C(C(=O)c1cccc(O)c1)=C2O is 6-epi-guttiferone J. It has the role of metabolite . It is also related to or classified as monoterpenoid .
The molecule COc1cc(O)c(CC=C(C)C)c(O)c1C(C)=O COc1cc(O)c(CC=C(C)C)c(O)c1C(C)=O is Preremirol. It has the role of metabolite . Its functional parent is phloroglucinol . It is also related to or classified as carboxylic ester  .
The molecule C(=O)(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O is a fluoroalkanoic acid that is perfluorinated heptanoic acid. It has a role as a xenobiotic and an environmental contaminant. It derives from a perfluoroheptane and a heptanoic acid.
The molecule [H][C@@]12C[C@H](O)CC[C@]1(C)C1C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CC[C@@H](O)C(CO)COS(O)(=O)=O [H][C@@]12C[C@H](O)CC[C@]1(C)C1C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CC[C@@H](O)C(CO)COS(O)(=O)=O is 5beta-scymnol sulfate. Its functional parent is 5beta-scymnol . It is a conjugate acid of 5beta-scymnol sulfate(1-) . It is also related to or classified as steroid sulfate .
The molecule CCCCCCCCCCCCCCCCC(O)C([O-])=O CCCCCCCCCCCCCCCCC(O)C([O-])=O is A 2-hydroxy fatty acid anion that is the conjugate base of 2-hydroxyoctadecanoic acid (stearic acid), obtained by deprotonation of the carboxy group; major species at pH 7.3. It has the role of human metabolite . Its functional parent is octadecanoate . It is also related to or classified as 2-hydroxy fatty acid anion 18:0  . It is also related to or classified as long-chain fatty acid anion  .
The molecule C1=CC(=CC=2C(=CNC12)CCN)O C1=CC(=CC=2C(=CNC12)CCN)O is A primary amino compound that is the 5-hydroxy derivative of tryptamine. It has the role of neurotransmitter . It has the role of mouse metabolite . It has the role of human metabolite . Its functional parent is tryptamine .   It is also related to or classified as phenols  . It is also related to or classified as monoamine molecular messenger , tryptamines , primary amino compound , hydroxyindoles .
The molecule C([C@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)O is the D-enantiomer of mannitol. It has a role as an osmotic diuretic, a sweetening agent, an antiglaucoma drug, a metabolite, an allergen, a hapten, a food bulking agent, a food anticaking agent, a food humectant, a food stabiliser, a food thickening agent, an Escherichia coli metabolite and a member of compatible osmolytes.
The molecule COc1cc(O)c2c(oc(-c3cccc(Cl)c3O)c(OC)c2=O)c1OC COc1cc(O)c2c(oc(-c3cccc(Cl)c3O)c(OC)c2=O)c1OC is A  dihydroxyflavone that is flavone substituted by a chloro group at position 3', hydroxy groups at positions 5 and 2' and methoxy groups at positions 3, 7 band 8 respectively. It has the role of antifungal agent . It has the role of Aspergillus metabolite . It is also related to or classified as trimethoxyflavone , dihydroxyflavone , monochlorobenzenes .
The molecule CC(=O)[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C=C(C4=CC(=O)[C@@H]5C[C@@H]5[C@]34C)Cl)C)O is a 20-oxo steroid, a 17alpha-hydroxy steroid, a chlorinated steroid, a 3-oxo-Delta(4) steroid and a tertiary alpha-hydroxy ketone. It has a role as an androgen antagonist. It derives from a hydride of a pregnane.
The molecule [H][C@]1([C@H](C)CCC[C@H](C)CO)[C@@H](O)[C@H](O)C2[C@]1(C)CCC1[C@@]2(O)C[C@H](O)C2C[C@@H](O)CC[C@]12C [H][C@]1([C@H](C)CCC[C@H](C)CO)[C@@H](O)[C@H](O)C2[C@]1(C)CCC1[C@@]2(O)C[C@H](O)C2C[C@@H](O)CC[C@]12C is (9xi,14xi,25S)-cholestane-3beta,6alpha,8,15alpha,16beta,26-hexol. It has the role of animal metabolite . It has the role of marine metabolite .  It is also related to or classified as 16beta-hydroxy steroid  . It is also related to or classified as 3beta-hydroxy steroid  .   It is also related to or classified as 15alpha-hydroxy steroid  . It is also related to or classified as 8-hydroxy steroid , 6alpha-hydroxy steroid , 26-hydroxy steroid .
The molecule [H]C(CC([O-])=O)=CC([O-])=O [H]C(CC([O-])=O)=CC([O-])=O is A pentenedioate that is the dianion obtained by the deprotonation of both the carboxy groups of glutaconic acid. It has the role of human metabolite . It is also related to or classified as pentenedioate .
The molecule C=12N(C3=C(C=CC(=C3)C(F)(F)F)SC1C=CC=C2)CCCN4CCN(CCOC(=O)CCCCCCCCC)CC4 C=12N(C3=C(C=CC(=C3)C(F)(F)F)SC1C=CC=C2)CCCN4CCN(CCOC(=O)CCCCCCCCC)CC4 is the prodrug of fluphenazine, an antipsychotic drug used for the symptomatic management of psychosis in patients with schizophrenia. It has the role of phenothiazine antipsychotic drug . It has the role of dopaminergic antagonist . It has the role of prodrug . Its functional parent is fluphenazine . It is also related to or classified as organofluorine compound  .   It is also related to or classified as decanoate ester  . It is also related to or classified as phenothiazines , N-alkylpiperazine .
The molecule CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])O is a 2'-deoxyribonucleoside 5'-triphosphate(4-) obtained by deprotonation of the triphosphate OH groups of dTTP; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of a dTTP(3-).
The molecule CC(C)=CC[C@H](O)C(\C)=C\C[C@]12C[C@@H](CC=C(C)C)C(C)(C)[C@](CC=C(C)C)(C(=O)C(C(=O)c3ccc(O)c(O)c3)=C1O)C2=O CC(C)=CC[C@H](O)C(\C)=C\C[C@]12C[C@@H](CC=C(C)C)C(C)(C)[C@](CC=C(C)C)(C(=O)C(C(=O)c3ccc(O)c(O)c3)=C1O)C2=O is 32-hydroxy-ent-guttiferone M. It has the role of metabolite . It is also related to or classified as monoterpenoid .
The molecule C=CCO[C@@]1(C[C@H]([C@H]([C@H](O1)[C@H]2CO[C@@]3(C[C@H]([C@H]([C@H](O3)[C@@H](CO)O)O)O)C(=O)O2)O)O)C(=O)O is a carbohydrate lactone formed from alpha-Kdo-(2->8)-alpha-Kdo-OAll by lactone formation between the carboxy group of the non-reducing alpha-Kdo residue and O-7 of the alpha-Kdo-OAll residue. It is a carbohydrate lactone and a disaccharide derivative. It derives from an alpha-Kdo-(2->8)-alpha-Kdo. It is a conjugate acid of an alpha-Kdo-(2->8)-alpha-Kdo-OAll(1-) II(1),I(7)-lactone.
The molecule COc1c2C[C@H](Oc2c(OC)c2oc(C)c(O)c12)C(C)=C COc1c2C[C@H](Oc2c(OC)c2oc(C)c(O)c12)C(C)=C is 2S-Isopropenyl-4,8-dimethoxy-5-hydroxy-6-methyl-2,3-dihydrobenzo[1,2-b:5,4-b']difuran. It has the role of metabolite . It is also related to or classified as benzofurans .
The molecule COC1=CC(=C(C=C1)N(CC(=O)O)CC(=O)O)OCCOC2=C(C=CC(=C2)C3=C4C=C(C(=O)C=C4OC5=CC(=C(C=C53)F)O)F)NCC(=O)O is a member of the class of xanthenes that is used as a Zn(2+)-selective fluorescent indicator. It has a role as a histological dye, a chelator and a visual indicator. It is a member of xanthenes, a cyclic ketone, an aromatic ether, a member of phenols, an organofluorine compound, a tricarboxylic acid and a substituted aniline.
The molecule C[C@@H]1ON(CCC2=CNC=N2)C(=O)[C@H]1NC(=O)C1=CC=CC=C1O C[C@@H]1ON(CCC2=CNC=N2)C(=O)[C@H]1NC(=O)C1=CC=CC=C1O is A secondary carboxamide resulting from the formal condensation of the of the carboxy group of 2-hydroxybenzoic acid with the primary amino group of (4S,5S)-4-amino-2-[2-(1H-imidazol-4-yl)ethyl]-5-methyl-1,2-oxazolidin-3-one. It is a siderophore isolated from Pseudomonas fluorescens AH2. It has the role of siderophore . It has the role of bacterial metabolite . It is also related to or classified as secondary carboxamide  .   It is also related to or classified as phenols  . It is also related to or classified as benzamides , imidazoles , isoxazolidinone .
The molecule CC[C@H](C)[C@@H](COC(CC1=CC=CC=C1)C(=O)N[C@@H](CCS(C)(=O)=O)C(=O)OC(C)C)NC[C@@H](N)CS CC[C@H](C)[C@@H](COC(CC1=CC=CC=C1)C(=O)N[C@@H](CCS(C)(=O)=O)C(=O)OC(C)C)NC[C@@H](N)CS is A secondary carboxamide resulting from the formal condensation of the carboxy group of 2-{[(2S,3S)-2-{[(2R)-2-amino-3-sulfanylpropyl]amino}-3-methylpentyl]oxy}-3-phenylpropanoic acid with the amino group of propan-2-yl (2S)-2-amino-4-(methylsulfonyl)butanoate. It is a farnesyltransferase inhibitor that exhibits anticancer properties. It has the role of geroprotector . It has the role of antineoplastic agent . It has the role of EC 2.5.1.58 (protein farnesyltransferase) inhibitor . It is also related to or classified as secondary carboxamide  .  It is also related to or classified as ether  . It is also related to or classified as thiol  . It is also related to or classified as isopropyl ester  . It is also related to or classified as sulfone  . It is also related to or classified as benzenes .
The molecule Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CF)[C@@H](O)[C@H]1O Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CF)[C@@H](O)[C@H]1O is 5'-deoxy-5'-fluoroadenosine.  It is also related to or classified as organofluorine compound  . It is also related to or classified as adenosines .