anonymous041/ChEBI-Augmented huggingface dataset:
The molecule [H]C(CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])COP(O)(=O)OP(O)(=O)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@@H](C)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@H]4O[C@H](C)[C@H](O)C[C@H]4O)[C@@H]3O)[C@@H](O)[C@H]2O)[C@H]1O)=C(C)CCC=C(C)C [H]C(CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])COP(O)(=O)OP(O)(=O)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@@H](C)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@H]4O[C@H](C)[C@H](O)C[C@H]4O)[C@@H]3O)[C@@H](O)[C@H]2O)[C@H]1O)=C(C)CCC=C(C)C is A polyprenyl glycosyl phosphate consisting of alpha-D-abequosyl-(1->3)-alpha-D-mannosyl-(1->4)-alpha-L-rhamnosyl-(1->3)-beta-D-galactose attached at the 1-position to decaprenyl phosphate. It is a conjugate acid of alpha-D-abequosyl-(1->3)-alpha-D-mannosyl-(1->4)-alpha-L-rhamnosyl-(1->3)-beta-D-galactosyl-1-diphosphodecaprenol(2-) . It is also related to or classified as polyprenyl glycosyl phosphate .
The molecule [H][C@@]12CC[C@@](C)(O)[C@H](CCC(=C)C=C)[C@@]1(C)CCC[C@]2(C)COC(=O)\C=C/c1ccc(O)cc1 [H][C@@]12CC[C@@](C)(O)[C@H](CCC(=C)C=C)[C@@]1(C)CCC[C@]2(C)COC(=O)\C=C/c1ccc(O)cc1 is 8alpha-hydroxylabda-13(16),14-dien-19-yl-cis-4-hydroxycinnamate. It has the role of metabolite . It is also related to or classified as diterpenoid  .
The molecule C[C@@H](CC1=CC=CC=C1)[NH2+]C is an organic cation obtained by protonation of the secondary amino function of methamphetamine. It is a conjugate acid of a methamphetamine.
The molecule C1=CC=C(C=C1)[C@@H](C(=O)[O-])[NH3+] is an L-alpha-amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of L-alpha-phenylglycine; major species at pH 7.3. It is a tautomer of a L-alpha-phenylglycine.
The molecule C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)OS(=O)(=O)O)O)OS(=O)(=O)O)O)OS(=O)(=O)O is a quercetin trissulfate having the three sulfo groups placed at the 3-, 4'- and 7-positions. It is a dihydroxyflavone and a quercetin trissulfate.
The molecule Oc1ccc([N+]([O-])=O)c2cccnc12 Oc1ccc([N+]([O-])=O)c2cccnc12 is A monohydroxyquinoline in which the hydroxy group is positioned at C-8 with a nitro group trans to it at C-5. It has the role of antimicrobial agent . It has the role of antiinfective agent . It has the role of antifungal agent . It has the role of renal agent . It is also related to or classified as C-nitro compound , monohydroxyquinoline .
The molecule [H][C@@]12CCC(=C)[C@H](CC\C(C)=C\C(O)=O)[C@@]1(C)CCC(OC(C)=O)C2(C)C [H][C@@]12CCC(=C)[C@H](CC\C(C)=C\C(O)=O)[C@@]1(C)CCC(OC(C)=O)C2(C)C is 3-acetoxylabda-8(20),13-dien-15-oic acid. It has the role of metabolite . It is also related to or classified as diterpenoid  .
The molecule CC1=C(C=C2C(=C1O)C(=O)C3=C(C2=O)C=C(C=C3)OC)O is a member of the class of hydroxyanthraquinones that is 9,10-anthraquinone substituted by hydroxy groups at positions 1 and 3, a methyl group at position 2 and a methoxy group at position 6. It has been isolated from the roots of Rubia yunnanensis. It has a role as a metabolite and a plant metabolite. It is an aromatic ether and a dihydroxyanthraquinone.
The molecule O(C(C)(C)C)C(=O)N[C@@H](CCCCNC(OC(C)(C)C)=O)C(O)=O O(C(C)(C)C)C(=O)N[C@@H](CCCCNC(OC(C)(C)C)=O)C(O)=O is N2,N6-Bis{[(2-methyl-2-propanyl)oxy]carbonyl}lysine. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .
The molecule CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O is an amino disaccharide consisting of N-acetyl-D-glucosamine having a beta-D-glucuronosyl residue attached at the 3-position. It is also related to or classified as amino disaccharide .
The molecule C1C[C@H](O[C@@H]1COP(=O)(O)O[C@H]2C[C@H](O[C@@H]2COP(=O)(O)O)O)O is a 2-deoxyribose bisphosphate that is 2-deoxy-alpha-D-ribofuranose 3,5-bisphosphate in which the phosphate group at position 3 is esterfied by a 2,3-dideoxy-alpha-D-ribofuranos-5-yl group. It has a role as a Mycoplasma genitalium metabolite.
The molecule O1C([C@@H](O)C(O)[C@@H](OC(=O)/C=C/C2=CC=C(O)C=C2)[C@@H]1OC3=C(OC=4C(C3=O)=C(O)C=C(O)C4)C5=CC(O)=C(O)C=C5)CO O1C([C@@H](O)C(O)[C@@H](OC(=O)/C=C/C2=CC=C(O)C=C2)[C@@H]1OC3=C(OC=4C(C3=O)=C(O)C=C(O)C4)C5=CC(O)=C(O)C=C5)CO is Quercetin 3-(2''-p-coumarylglucoside). It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .
The molecule O(C(=O)C=1C=2C(C=CC1)=CC=CC2)C3=CC=C([N+]([O-])=O)C=C3 O(C(=O)C=1C=2C(C=CC1)=CC=CC2)C3=CC=C([N+]([O-])=O)C=C3 is A naphthoate ester obtained by formal condensation of the carboxy group of 1-naphthoic acid with the phenolic hydroxy group of 4-nitrophenol. Its functional parent is 4-nitrophenol . It is also related to or classified as naphthoate ester .
The molecule C1=C(C(=O)C(=CC1=O)Cl)O is a member of the class of monohydroxy-1,4-benzoquinones that is 1,4-benzoquinone which is substituted by a chloro group and hydroxy group at positions 2 and 6, respectively. It is an organochlorine compound and a member of monohydroxy-1,4-benzoquinones. It is a conjugate acid of a 2-chloro-6-hydroxy-1,4-benzoquinone(1-).
The molecule FC(F)(F)C1=CC=C(C=C1)C(O)C(Cl)(Cl)Cl FC(F)(F)C1=CC=C(C=C1)C(O)C(Cl)(Cl)Cl is 2,2,2-trichloro-1-[4-(trifluoromethyl)phenyl]ethanol. It has the role of insecticide . It is also related to or classified as organic molecular entity .
The molecule Cc1oncc1C(=O)Nc1ccc(cc1)C(F)(F)F Cc1oncc1C(=O)Nc1ccc(cc1)C(F)(F)F is A monocarboxylic acid amide obtained by formal condensation of the carboxy group of 5-methyl-1,2-oxazole-4-carboxylic acid with the anilino group of 4-(trifluoromethyl)aniline. The prodrug of teriflunomide. It has the role of antiparasitic agent . It has the role of non-steroidal anti-inflammatory drug . It has the role of antineoplastic agent . It has the role of immunosuppressive agent . It has the role of EC 3.1.3.16 (phosphoprotein phosphatase) inhibitor . It has the role of tyrosine kinase inhibitor . It has the role of prodrug . It has the role of hepatotoxic agent . It has the role of EC 1.3.98.1 [dihydroorotate oxidase (fumarate)] inhibitor . It has the role of pyrimidine synthesis inhibitor . It is also related to or classified as monocarboxylic acid amide  . It is also related to or classified as isoxazoles  . It is also related to or classified as (trifluoromethyl)benzenes .
The molecule CCCCCCCC/C=C\\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\\CCCCCC is a phosphatidylcholine 34:2 in which the acyl groups specified at positions 1 and 2 are (9Z)-octadecenoyl and (9Z)-hexadecenoyl respectively. It derives from an oleic acid and a palmitoleic acid.
The molecule COc1cc(ccc1O)[C@@H](O)CN COc1cc(ccc1O)[C@@H](O)CN is L-Normetanephrine. It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .
The molecule [O-]C(=O)[C@@H](NC(=O)C)CC=1N(C=NC1)C [O-]C(=O)[C@@H](NC(=O)C)CC=1N(C=NC1)C is A monocarboxylic acid anion that is the conjugate base of N-acetyl-3-methyl-L-histidine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has the role of human blood serum metabolite . It is also related to or classified as monocarboxylic acid anion  .
The molecule O1[C@H](C([O-])=O)[C@H]([C@H](O)[C@H]([C@H]1O)O)O O1[C@H](C([O-])=O)[C@H]([C@H](O)[C@H]([C@H]1O)O)O is A D-glucopyranuronate that has alpha configuration at the anomeric centre. It is also related to or classified as D-glucopyranuronate  .
The molecule NC(=O)c1c[n+](ccc1[C@@H](O)C(=O)COP(O)(O)=O)[C@@H]1O[C@H](COP([O-])(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O NC(=O)c1c[n+](ccc1[C@@H](O)C(=O)COP(O)(O)=O)[C@@H]1O[C@H](COP([O-])(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O is A nicotinamide dinucleotide consisting of NADP zwitterion lacking the 2'-phsopho group and having a (1R)-1-hydroxy-2-oxo-3-phosphonooxypropyl group at position 4 of the nicotinamide fragment. Its functional parent is NADP zwitterion . It is also related to or classified as secondary alpha-hydroxy ketone  . It is also related to or classified as nicotinamide dinucleotide .
The molecule CC1=CC=C(C=C1)CO is a methylbenzyl alcohol in which the methyl substituent is para to the hydroxymethyl group. It has a role as a xenobiotic metabolite and a fragrance.
The molecule OC(CNCC(O)C1CCc2cc(F)ccc2O1)C1CCc2cc(F)ccc2O1 OC(CNCC(O)C1CCc2cc(F)ccc2O1)C1CCc2cc(F)ccc2O1 is A member of the class of chromanes that is 2,2'-iminodiethanol in which one hydrogen attached to each hydroxy-bearing carbon is replaced by a  6-fluorochroman-2-yl group.  It is also related to or classified as diol  . It is also related to or classified as secondary alcohol  . It is also related to or classified as organofluorine compound  . It is also related to or classified as chromanes , secondary amino compound .
The molecule C[C@@H](C(=O)O)NC(=O)[C@@H](C)O[C@@H]1[C@H]([C@H](O[C@@H]([C@H]1O)CO)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)NC(=O)C is a UDP-N-acetylmuramoyl-L-alanine(3-) in which the D-muramoyl fragment has alpha-configuration at its anomeric centre. It is a conjugate acid of an UDP-N-acetyl-alpha-D-muramoyl-L-alaninate(3-).
The molecule S1S[C@@]2(NC([C@]1(N(C)C2=O)C(C)C)=O)[C@@H](O)C=3C4=C(C=CC=C4)NC3 S1S[C@@]2(NC([C@]1(N(C)C2=O)C(C)C)=O)[C@@H](O)C=3C4=C(C=CC=C4)NC3 is Phaeosphaone A.  It is also related to or classified as organic disulfide  .  It is also related to or classified as 2,5-diketopiperazines  . It is also related to or classified as indoles , organic heteropentacyclic compound .
The molecule CCCCCCC/C=C/C(CCCCCCCC(=O)O)OO is a hydroperoxy fatty acid that is 9-hydroperoxy derivative of (10E)-octadecenoic acid. It derives from an oleic acid. It is a conjugate acid of a 9-hydroperoxy-10E-octadecenoate.
The molecule C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C(=C4)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COC(=O)C)O)O)O)O)O is a glycosyloxyflavone that is myricetin 3-O-[beta-D-glucosyl-(1->2)-alpha-L-rhamnoside] in which the hydroxy group at position 6 of the beta-D-glucosyl group has been converted to the corresponding acetate. Identified in PMID: 23549747 Fig. S21 peak 4. It is an acetate ester and a glycosyloxyflavone. It derives from a myricetin 3-O-[beta-D-glucosyl-(1->2)-alpha-L-rhamnoside]. It is a conjugate acid of a myricetin 3-O-[(6-O-acetyl-beta-D-glucosyl)-(1->2)-alpha-L-rhamnoside](1-).
The molecule CCCCC/C=C/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O is a trans,trans-2,3,4,5-tetradehydroacyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of trans,trans-deca-2,4-dienoyl-CoA; major species at pH 7.3. It is a 6-saturated-trans,trans-2,4-dienoyl-CoA(4-) and an acyl-CoA(4-). It is a conjugate base of a trans,trans-deca-2,4-dienoyl-CoA.
The molecule O[C@@H]([C@@H](O)[C@@H](O)C(O)=O)[C@H](O)C(O)=O O[C@@H]([C@@H](O)[C@@H](O)C(O)=O)[C@H](O)C(O)=O is A hexaric acid resulting from formal oxidative ring cleavage of allose. It is a conjugate acid of allarate(1-) . It is also related to or classified as hexaric acid .
The molecule O\C(=C\C=C/C([O-])=O)C([O-])=O O\C(=C\C=C/C([O-])=O)C([O-])=O is A dicarboxylic acid dianion comprising cis,cis-muconate substituted at C-2 by a hydroxy group. It is also related to or classified as polyunsaturated dicarboxylic acid dianion  .
The molecule C1=CN=CC(=C1N)C(=O)O is an aminonicotinic acid in which the amino group is situated at position 4 of the pyridine ring. It has a role as a metabolite. It is an aromatic amine, an aminopyridine and an aminonicotinic acid. It derives from a 4-aminopyridine and a nicotinic acid.
The molecule CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)O)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C is a ginsenoside found in Panax ginseng and Panax japonicus var. major that is (20S)-ginsenoside Rg3 in which the hydroxy group at position 20 has been converted to its beta-D-glucopyranoside. It has a role as a vulnerary, a neuroprotective agent, an apoptosis inducer, an anti-inflammatory drug, an immunosuppressive agent and a plant metabolite. It is a ginsenoside, a beta-D-glucoside and a tetracyclic triterpenoid. It derives from a (20S)-ginsenoside Rg3.
The molecule C1[C@@H](NCS1)C(=O)O is an optically active version of thioproline having D-configuration. It has a role as an antioxidant. It is a thioproline and a D-alpha-amino acid.
The molecule CCCCCCC\C=C\C=C\C=C/C\C=C/CCCC(O)=O CCCCCCC\C=C\C=C\C=C/C\C=C/CCCC(O)=O is an icosatetraenoic acid in which the four double bonds are located at positions 5, 8, 10 and 12 (the 5Z,8Z,10E,12E-isomer). It is also related to or classified as icosatetraenoic acid  .
The molecule C[C@@H]1[C@@H](C[C@H]([C@H](O1)O[C@H]2[C@@H]([C@H](O[C@@H]([C@H]2O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O[C@H]4[C@@H](O[C@H]([C@@H]([C@@H]4O)O)O)C)CO)O)O)O is a branched tetrasaccharide consisting of alpha-D-galactose, alpha-D-mannose and alpha-L-rhamnose residues linked sequentially (1->2) and (1->4), to the mannose residue of which is also linked (1->3) an alpha-D-abequose residue. The structure constitutes a possible epitope of the O-antigen polysaccharide in Salmonella. It has a role as an epitope.
The molecule CC/C=C\\C/C=C\\C/C=C\\CC#CCCCCC(=O)O is a trienoic fatty acid, that is octadecanoic acid containing double bonds at positions 9, 12 and 15 and a triple bond at position 6. Isolated from Dicranum scoparium, it exhibits antibacterial activity and inhibitory activity against arachidonate 15-lipoxygenase. It has a role as a metabolite, an antibacterial agent and an EC 1.13.11.33 (arachidonate 15-lipoxygenase) inhibitor. It is an acetylenic fatty acid, a long-chain fatty acid, a straight-chain fatty acid and a trienoic fatty acid.
The molecule C[C@]12OC[C@H](O)[C@@]1(O)O[B-](O)(O)O2 C[C@]12OC[C@H](O)[C@@]1(O)O[B-](O)(O)O2 is an organic anion that is a borate diester derived from a furanose and acts a universal signal molecule mediating intra- and interspecies communication among bacteria. It has the role of autoinducer . It has the role of bacterial metabolite . It is also related to or classified as organic anion .
The molecule OCC(O)C(O)=O OCC(O)C(O)=O is A trionic acid that consists of propionic acid substituted at positions 2 and 3 by hydroxy groups. It has the role of fundamental metabolite . Its functional parent is propionic acid . It is a conjugate acid of glycerate . It is also related to or classified as trionic acid .
The molecule OCCCCCCCCCC=C OCCCCCCCCCC=C is an alkenyl alcohol that is 1-undecene in which one of the terminal methyl hydrogens is replaced by a hydroxy group. It is also related to or classified as primary alcohol  . It is also related to or classified as medium-chain fatty alcohol , alkenyl alcohol .
The molecule CC(=CC[C@@H]1[C@@](O1)(C)[C@H]2[C@@H]([C@@H](CC[C@]23CO3)O)OC)C is a sesquiterpenoid with antimicrobial properties. It has a role as an antimicrobial agent. It is a spiro-epoxide, a secondary alcohol and a sesquiterpenoid.
The molecule CCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H](/C=C/CCCCCCCCC(C)CC)O is a ceramide obtained by formal condensation of the carboxy group of tricosanoic acid with the amino group of 14-methylhexadecasphingosine. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a ceramide and a Cer(d40:1). It derives from a 14-methylhexadecasphingosine and a tricosanoic acid.
The molecule [O-]C(=O)C\C=C/C(=O)C([O-])=O [O-]C(=O)C\C=C/C(=O)C([O-])=O is 2-Oxohex-3-enedioate in which the C=C double bond has Z configuration; principal microspecies at pH 7.3. It is also related to or classified as 2-oxohex-3-enedioate  .
The molecule CCCCC/C=C\\CC(=O)/C=C/C=C/C=C/[C@H](CCCC(=O)O)O is a leukotriene consisting of 6-trans-leukotriene B4 having a 12-keto group in place of the 12-hydroxy group. It is a long-chain fatty acid, an oxo fatty acid, a leukotriene and a hydroxy polyunsaturated fatty acid. It derives from an icosa-6,8,10,14-tetraenoic acid. It is a conjugate acid of a 12-oxo-6-trans-leukotriene B4(1-).
The molecule CCCCCCCCCC=C CCCCCCCCCC=C is an alkene that is undecane containing one double bond located at position 1. It has the role of plant metabolite . It is also related to or classified as alkene  .
The molecule C1=CC(=C(C(=C1)O)O)O is a benzenetriol carrying hydroxy groups at positions 1, 2 and 3. It has a role as a plant metabolite.
The molecule C1C=C1 is a cycloalkene that consists of cyclopropane having a double bond in the ring. The parent of the class of cyclopropenes. It is a cycloalkene and a member of cyclopropenes.
The molecule CCCCC\C=C/CC(OO)\C=C\CCCCCCC(O)=O CCCCC\C=C/CC(OO)\C=C\CCCCCCC(O)=O is A C18 long-chain hydroperoxy fatty acid having E and Z double bonds at C-8 and C-12, respectively, and a hydroperoxy group at C-10. It is also related to or classified as long-chain fatty acid  . It is also related to or classified as hydroperoxy polyunsaturated fatty acid  .
The molecule CCCNCC(COC1=CC=CC=C1C(=O)CCC2=CC=CC=C2)O.Cl is a hydrochloride that is the monohydrochloride salt of propafenone. It is a class 1C antiarrhythmic drug with local anesthetic effects, and is used in the management of supraventricular and ventricular arrhythmias. It has a role as an anti-arrhythmia drug. It contains a propafenone(1+).
The molecule CC(=CCC/C(=C/CC1=C(C2=C(C=C1O)O[C@@H](CC2=O)C3=CC(=C(C=C3)O)O)O)/C)C is a tetrahydroxyflavanone that is (2S)-flavanone substituted by hydroxy group at positions 5, 7, 3' and 4' and a geranyl group at position 6. Isolated from Macaranga tanarius and propolis collected in Okinawa, it exhibits radical scavenging activity. It has a role as a metabolite and a radical scavenger. It is a tetrahydroxyflavanone and a member of 4'-hydroxyflavanones.
The molecule [H]C(CC=C([H])C=C([H])C=C([H])CCCCCC(O)=O)=CCCCCC [H]C(CC=C([H])C=C([H])C=C([H])CCCCCC(O)=O)=CCCCCC is any icosatetraenoic acid with the double bonds at positions 7, 9, 11 and 14. It is also related to or classified as icosatetraenoic acid  .
The molecule CC1=CC(=C2C(=C1)OC3=C(O2)C4(C5C(=CC(=O)C5(C(=O)C4=C(C3=O)O)C)C)C)O is an organic heteropentacyclic compound and polyketide that is 11a,11b-dihydrobenzo[b]cyclopenta[2,3]indeno[4,5-e][1,4]dioxine-6,8,9(8aH)-trione which is substituted by hydroxy groups at positions 1 and 7, and by methyl groups at the 3, 8a, 11 and 11b positions. A cathepsin K inhibitor, it was first isolated from Paecilomyces carneus and subsequently obtained from Aspergillus nidulans cocultivated with a soil-dwelling actinomycete. It has a role as an EC 3.4.22.38 (cathepsin K) inhibitor and a fungal metabolite. It is a polyketide, a member of phenols and an organic heteropentacyclic compound.
The molecule Cc1cccc(c1)C1CN(CCc2c1cc(O)c(O)c2Cl)CC=C Cc1cccc(c1)C1CN(CCc2c1cc(O)c(O)c2Cl)CC=C is A benzazepine that is 2,3,4,5-tetrahydro-3-benzazepine bearing a 3-methylphenyl substituent at position 1, an allyl substituent at position 3, a chloro substituent at position 6 and two hydroxy substituents at positions 7 and 8. High affinity, selective dopamine D1-like receptor agonist. Ki values are 3.2, 3.1, 186, 66, 335, 1167, 1251 and 1385 nM at recombinant D1, D5, D2, D3, D4, 5-HT2A, alpha1A and alpha1B receptors respectively. Stimulates adenylyl cyclase (EC50 = 65 nM) but not phosphoinositide hydrolysis. Induces extreme arousal and hyperlocomotion following subcutaneous administration in monkeys. It has the role of dopamine agonist . It is also related to or classified as catechols  . It is also related to or classified as benzazepine  . It is also related to or classified as organochlorine compound  . It is also related to or classified as tertiary amino compound .
The molecule CC(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)[C@H](C(=O)NCCC(=O)NCCSC(=O)CCCCCCC(=O)O)O is an alpha,omega dicarboxyacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with one of the carboxy groups of octanedioic acid. It derives from a suberic acid. It is a conjugate acid of an octanedioyl-CoA(5-).
The molecule C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@H]([C@@H]([C@@]5(C)CO)O)O)C)C)[C@@H]2[C@]1(C)O)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O is a triterpenoid saponin that is 19alpha-hydroxyasiatic acid attached to a beta-D-glucopyranosyl residue at position 28 via a glycosidic linkage. It has been isolated from the leaves of Rosa laevigata. It has a role as a plant metabolite. It is a triterpenoid saponin, a pentacyclic triterpenoid, a monosaccharide derivative, a beta-D-glucoside and a tetrol. It derives from a 19alpha-hydroxyasiatic acid. It derives from a hydride of an ursane.
The molecule C=1(C=CC(=CC1)C(C=2C=CC(=CC2)OC)(C)C)O C=1(C=CC(=CC1)C(C=2C=CC(=CC2)OC)(C)C)O is A phenol that is bisphenol A in which one of the phenolic hydrogens has been replaced by a methyl group. Its functional parent is bisphenol A .  It is also related to or classified as phenols  . It is also related to or classified as monomethoxybenzene .
The molecule CCCCC[C@@H](/C=C/[C@H]1[C@H]2C[C@@H]([C@@H]1C/C=C\\CCCC(=O)OC(CO)CO)OO2)OO is a 2-monoglyceride obtained by formal condensation of the carboxy group of prostaglandin G2 with the 2-hydroxy group of glycerol. It has a role as a human metabolite. It is a 2-monoglyceride, a prostaglandins G, a peroxol, an olefinic compound, an organic peroxide and a bridged compound. It derives from a prostaglandin G2.
The molecule C[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1=CN=CN1)C(=O)O)N is a tetrapeptide composed of L-alanine, two L-leucine units, and an L-histidine joined in sequence. It has a role as a metabolite. It derives from a L-alanine, a L-leucine and a L-histidine.
The molecule Cc1cccc(c1)C1C[NH+](CCc2c1cc(O)c(O)c2Cl)CC=C Cc1cccc(c1)C1C[NH+](CCc2c1cc(O)c(O)c2Cl)CC=C is an organic cation obtained by protonation of the tertiary amino function of N-allyl-6-chloro-1-(3-methylphenyl)-2,3,4,5-tetrahydro-3-benzazepinium-7,8-diol. It is a conjugate acid of N-allyl-6-chloro-1-(3-methylphenyl)-2,3,4,5-tetrahydro-3-benzazepinium-7,8-diol . It is also related to or classified as organic cation , ammonium ion derivative .
The molecule OC(=O)[C@@H](NC(=O)C)CC=1N(C=NC1)C OC(=O)[C@@H](NC(=O)C)CC=1N(C=NC1)C is an N-acetyl-L-amino acid that is N-acetyl-L-histidine carrying a methyl substituent at position 3 on the imidazole ring. It has the role of human blood serum metabolite . It is a conjugate acid of N-acetyl-3-methyl-L-histidinate . It is also related to or classified as N-acetyl-L-amino acid , L-histidine derivative .
The molecule COC1=C2C3=C(C(=O)OC3)C(=O)OC2=C(C(=C1)[O-])C(C=O)C(C=O)O is a phenolate anion that is the conjugate base of aflatoxin B1 dialdehyde, obtained by deprotonation of the 7-hydroxy group. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a dialdehyde and a phenolate anion. It is a conjugate base of an aflatoxin B1 dialdehyde.
The molecule CCCCC\C=C/C\C=C/C=C/C=C/[C@@H](SC[C@H]([NH3+])C([O-])=O)[C@@H](O)CCCC([O-])=O CCCCC\C=C/C\C=C/C=C/C=C/[C@@H](SC[C@H]([NH3+])C([O-])=O)[C@@H](O)CCCC([O-])=O is the leukotriene anion that is the conjugate base of leukotriene E4 arising from deprotonation of the two carboxy groups and protonation of the cysteinyl alpha-amino group. It has the role of human metabolite . It is also related to or classified as dicarboxylic acid anion , leukotriene anion .
The molecule CC(C)[C@@H](CC1=CC(=C(C=C1)OC)OCCCOC)C[C@@H]([C@H](C[C@@H](C(C)C)C(=O)NCC(C)(C)C(=O)N)O)N is a monomethoxybenzene compound having a 3-methoxypropoxy group at the 2-position and a multi-substituted branched alkyl substituent at the 4-position. It has a role as an antihypertensive agent. It is a monomethoxybenzene and a monocarboxylic acid amide.