The molecule <smiles>CC(C)[C@@H](C(=O)N[C@@H](CC1=CN=CN1)C(=O)O)N</smiles> is a dipeptide formed from L-valine and L-histidine residues. It has a role as a metabolite. It derives from a L-valine and a L-histidine.


The molecule <smiles>C1=C(C=C2C(=C1OC)O[C@@H]([C@H]2C(=O)O)C3=CC=C(C(=C3)OC)O)/C=C/C(O)=O</smiles> <smiles>C1=C(C=C2C(=C1OC)O[C@@H]([C@H]2C(=O)O)C3=CC=C(C(=C3)OC)O)/C=C/C(O)=O</smiles> is A member of the class of 1-benzofurans that is a lignan obtained by cyclodimerisation of ferulic acid. It has the role of bacterial xenobiotic metabolite . Its functional parent is trans-ferulic acid . It is a conjugate acid of (+)-DCA-CC(2-) . It is also related to or classified as guaiacols  . It is also related to or classified as lignan  . It is also related to or classified as dicarboxylic acid , 1-benzofurans , olefinic compound .


The molecule <smiles>C1=C(C=C2C(=C1OC)O[C@@H]([C@H]2CO)C3=CC=C(C(=C3)OC)O)/C=C/C(O)=O</smiles> <smiles>C1=C(C=C2C(=C1OC)O[C@@H]([C@H]2CO)C3=CC=C(C(=C3)OC)O)/C=C/C(O)=O</smiles> is A member of the class of 1-benzofurans that is a lignan obtained by cyclodimerisation of ferulic acid. It has the role of plant metabolite . Its functional parent is trans-ferulic acid . It is a conjugate acid of ent-glycosmisate . It is also related to or classified as glycosmisic acid  . It is also related to or classified as alpha,beta-unsaturated monocarboxylic acid .


The molecule <smiles>CCC1(C(=O)NC(=O)N(C1=O)C)C2=CC=CC=C2</smiles> is a member of the class of barbiturates, the structure of which is that of barbituric acid substituted at N-1 by a methyl group and at C-5 by ethyl and phenyl groups. It has a role as an anticonvulsant.


The molecule <smiles>NC(Cc1ccc(O)c(O)c1)C(O)=O</smiles> <smiles>NC(Cc1ccc(O)c(O)c1)C(O)=O</smiles> is A hydroxyphenylalanine carrying hydroxy substituents at positions 3 and 4 of the benzene ring. It has the role of human metabolite . It is also related to or classified as hydroxyphenylalanine , tyrosine derivative , non-proteinogenic alpha-amino acid .


The molecule <smiles>C1=C(C(=O)NC(=O)N1[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)O</smiles> is a member of the class of uridines that is uridine in which the hydrogen at position 5 of the uracil ring is substituted by a hydroxy group. It is a member of uridines and an organic hydroxy compound.


The molecule <smiles>C1=C(C=C2C(=C1OC)O[C@@H]([C@H]2C=O)C3=CC=C(C(=C3)OC)O)/C=C/C(O)=O</smiles> <smiles>C1=C(C=C2C(=C1OC)O[C@@H]([C@H]2C=O)C3=CC=C(C(=C3)OC)O)/C=C/C(O)=O</smiles> is A member of the class of 1-benzofurans that is a lignan obtained by cyclodimerisation of ferulic acid. It has the role of bacterial xenobiotic metabolite . Its functional parent is trans-ferulic acid . It is a conjugate acid of (+)-DCA-CL(1-) . It is also related to or classified as guaiacols  . It is also related to or classified as aldehyde  . It is also related to or classified as lignan  . It is also related to or classified as 1-benzofurans , alpha,beta-unsaturated monocarboxylic acid .


The molecule <smiles>CCCCCCCC/C=C\\CCC[C@@H](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)O</smiles> is a 3-hydroxy fatty acyl CoA(4-) obtained by deprotonation of phosphate and diphosphate OH groups of (3S,7Z)-3-hydroxyhexadecenoyl-CoA; major species at pH 7.3. It is a monounsaturated fatty acyl-CoA(4-) and a long-chain (3S)-hydroxy fatty acyl-CoA(4-). It is a conjugate base of a (3S,7Z)-3-hydroxyhexadecenoyl-CoA.


The molecule <smiles>OCCNC(=S)Nc1ccc(C[C@@H](CN(CC(O)=O)CC(O)=O)N(CC(O)=O)CC(O)=O)cc1</smiles> <smiles>OCCNC(=S)Nc1ccc(C[C@@H](CN(CC(O)=O)CC(O)=O)N(CC(O)=O)CC(O)=O)cc1</smiles> is A tetracarboxylic acid that is chiral and consists of EDTA having a 4-[N'-(2-hydroxyethyl)thioureido]benzyl substituent at the 2-position. It has the role of epitope . It is also related to or classified as tetracarboxylic acid , thioureas .


The molecule <smiles>CCNCC(=O)NC1=C(C=CC=C1C)C</smiles> is amino acid amide formed from 2,6-dimethylaniline and N-ethylglycine components; an active metabolite of lidocaine, formed by oxidative deethylation. Used as an indicator of hepatic function. It has a role as a drug metabolite.


The molecule <smiles>C(CC(=O)N[C@@H](CSSC[C@@H](C(=O)NCC(=O)N)NC(=O)CC[C@@H](C(=O)[O-])[NH3+])C(=O)NCC(=O)N)[C@@H](C(=O)[O-])[NH3+]</smiles> is dizwitterionic form of glutathione amide disulfide having both carboxy groups in anionic form and both amino groups protonated; major species at pH 7.3. It is an amino acid zwitterion and an organic disulfide. It is a tautomer of a glutathione amide disulfide.


The molecule <smiles>CC1=NC=C(C(=C1O)CO)C=O</smiles> is a pyridinecarbaldehyde that is pyridine-5-carbaldehyde bearing methyl, hydroxy and hydroxymethyl substituents at positions 2, 3 and 4 respectively. It has a role as a metabolite. It is a hydroxymethylpyridine, a monohydroxypyridine, a member of methylpyridines and a pyridinecarbaldehyde.


The molecule <smiles>CC1=C(C(=O)C2=C(C1=O)C(=CC(=C2)O)O)C/C=C(\\C)/CCC=C(C)C</smiles> is a hydroxy-1,4-naphthoquinone that is 1,4-naphthoquinone substituted by a (2E)-3,7-dimethylocta-2,6-dien-1-yl group at position 2, a methyl group at position 3, and hydroxy groups at positions 5 and 7. It is isolated from the culture broth of Streptomyces sp.TC-0363 and exhibits inhibitory activity against the enzyme protein tyrosine phosphatase. It has a role as a metabolite, an antimicrobial agent and an EC 3.1.3.48 (protein-tyrosine-phosphatase) inhibitor. It is a member of phenols and a hydroxy-1,4-naphthoquinone.


The molecule <smiles>C[As](O)([O-])=O</smiles> <smiles>C[As](O)([O-])=O</smiles> is methylarsonate(1-). It is a conjugate acid of methylarsonate(2-) . It is also related to or classified as organoarsonic acid anion .


The molecule <smiles>C1CC(=O)[C@H]2[C@@H]([C@@H]1C[C@@H](C(=O)[O-])[NH3+])O2</smiles> is an L-alpha-amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of anticapsin; major species at pH 7.3. It has a role as an EC 2.6.1.16 (glutamine--fructose-6-phosphate transaminase (isomerizing)) inhibitor, an antimicrobial agent, a bacterial metabolite and an antimetabolite. It is a tautomer of an anticapsin.


The molecule <smiles>CCCCCCCCC\C=C\CC\C=C\[C@@H](O)[C@@H]([NH3+])CO</smiles> <smiles>CCCCCCCCC\C=C\CC\C=C\[C@@H](O)[C@@H]([NH3+])CO</smiles> is A cationic sphingoid obtained by protonation of the amino group of sphinga-4E,8E-dienine. It is a conjugate acid of sphinga-4E,8E-dienine . It is also related to or classified as sphingoid base(1+)  .


The molecule <smiles>C/C(=C\\COP(=O)(O)OP(=O)(O)O)/CC[C@H]1C(=C)CC[C@@H]2[C@@]1(CCCC2(C)C)C</smiles> is the 5alpha,9alpha,10beta-diastereomer of copalyl diphosphate. It is a conjugate acid of a 5alpha,9alpha,10beta-labda-8(20),13-dien-15-yl diphosphate(3-). It is an enantiomer of a 5beta,9alpha,10alpha-labda-8(20),13-dien-15-yl diphosphate.


The molecule <smiles>C1(=CNC2=C1C=CC=C2)\C=C\C(=O)O</smiles> <smiles>C1(=CNC2=C1C=CC=C2)\C=C\C(=O)O</smiles> is an alpha,beta-unsaturated monocarboxylic acid that is acrylic acid in which one of the hydrogens at position 3 is replaced by an indol-3-yl group. Its functional parent is acrylic acid . It is a conjugate acid of (E)-3-(indol-3-yl)acrylate(1-) . It is also related to or classified as indoles , alpha,beta-unsaturated monocarboxylic acid .


The molecule <smiles>O[C@H]1O[C@@H]([C@@H](O)[C@H](O)[C@@H]1O)C(O)=O</smiles> <smiles>O[C@H]1O[C@@H]([C@@H](O)[C@H](O)[C@@H]1O)C(O)=O</smiles> is alpha-D-mannopyranuronic acid. It is a conjugate acid of alpha-D-mannopyranuronate . It is a conjugate acid of D-mannuronate . It is also related to or classified as D-mannopyranuronic acid  .


The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCCCCCC(=O)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 a 3-oxo-fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (15Z)-3-oxotetracosenoic acid. It is a 3-oxo-fatty acyl-CoA, a very long-chain fatty acyl-CoA and a monounsaturated fatty acyl-CoA. It is a conjugate acid of a (15Z)-3-oxotetracosenoyl-CoA(4-).


The molecule <smiles>CCCCCC(=O)/C=C/[C@H]1[C@@H](C[C@@H]([C@@H]1CCCCCCC(=O)O)O)O</smiles> is a prostaglandin Falpha that is prostaglandin F1alpha bearing a keto substituent at the 15-position. It is the initial metabolite of prostaglandin F1alpha via 15-hydroxyprostaglandin dehydrogenase. It has a role as a metabolite. It derives from a prostaglandin F1alpha. It is a conjugate acid of a 15-ketoprostaglandin F1alpha(1-).


The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@H]2[C@@H]([C@H]([C@@H](O[C@H]2C(=O)O)O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3O)NS(=O)(=O)O)O)COS(=O)(=O)O)OS(=O)(=O)O)O)N)OS(=O)(=O)O)O)O</smiles> is a heparan sulfate having an 3-O-sulfo-alpha-D-glucosaminyl residue at the non-reducing end. The heparan sulfate part consists of a variably sulfated repeating disaccharide unit. It has a role as a mouse metabolite. It is a heparan alpha-D-glucosaminide and a member of heparan sulfates. It is a conjugate acid of a heparan sulfate alpha-D-glucosaminide 3-sulfate polyanion.


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@@H]2[C@H](OC([C@@H]([C@H]2O)NC(=O)C)O)CO)CO)O)O</smiles> is the N,N'-diacetylated derivative of chitobiose, but with no stereodesignation for the anomeric carbon atom. It has a role as a human metabolite, an Escherichia coli metabolite and a mouse metabolite. It derives from a beta-D-glucosaminyl-(1->4)-D-glucosamine.


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[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@@]4(C[C@@H]([C@H]([C@@H](O4)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)CO)O[C@H]5[C@H]([C@H](O[C@H]([C@@H]5O)O)CO)O)NC(=O)C)O)O)O</smiles> is a branched amino pentasaccharide consisting of a linear sequence of N-acetyl-alpha-neuraminyl, beta-D-galactosyl, N-acetyl-beta-D-glucosaminyl and beta-D-galactosyl residues, linked (2->3), (1->4) and (1->3), to the N-acetyl-beta-D-glucosaminyl residue of which is also linked (1->3) an alpha-L-fucosyl residue. It has a role as an epitope. It is an amino pentasaccharide and a glucosamine oligosaccharide.


The molecule <smiles>CC[C@H]1C[NH+]2CCC3=CC(=C(C=C3[C@@H]2C[C@@H]1C[C@@H]4C5=CC(=C(C=C5CC[NH2+]4)OC)OC)OC)OC</smiles> is an ammonium ion derivative obtained from protonation of the nitrogens of emetine. It is the major species at pH 7.3. It is a conjugate acid of an emetine.


The molecule <smiles>C(CCC(O)(O)O)C/C=C\\C[C@H](CC/C=C/C=C\\[C@H](CCCC(=O)O)O)O</smiles> is a leukotriene that is 10,11-dihydroleukotriene B4 in which the three methyl hydrogens at position 20 have been replaced by hydroxy groups. It is a leukotriene, a long-chain fatty acid and a hydroxy polyunsaturated fatty acid. It derives from a leukotriene B4. It is a conjugate acid of a 10,11-dihydro-20,20,20-trihydroxyleukotriene B4(1-).


The molecule <smiles>C[C@@]12[C@H](C=C[C@@]3([C@@H]1[C@@H]([C@]45[C@H]3CC[C@](C4)(C(=C)C5)O)C(=O)O)OC2=O)O</smiles> is a C19-gibberellin that is a pentacyclic diterpenoid responsible for promoting growth and elongation of cells in plants. Initially identified in Gibberella fujikuroi,it differs from gibberellin A1 in the presence of a double bond between C-3 and C-4. It has a role as a plant metabolite and a mouse metabolite. It is a lactone, a gibberellin monocarboxylic acid, an organic heteropentacyclic compound and a C19-gibberellin. It is a conjugate acid of a gibberellin A3(1-).


The molecule <smiles>C1N(CN(CN(CN1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]</smiles> is a tetrazocane that is 1,3,5,7-tetrazocane in which the hydrogen atom attached to each of the nitrogens is replaced by a nitro group. It has a role as an explosive. It is a tetrazocane and a N-nitro compound.


The molecule <smiles>CCS(O)(=O)=O</smiles> <smiles>CCS(O)(=O)=O</smiles> is an alkanesulfonic acid in which the alkyl group directly linked to the sulfo functionality is ethyl. It is a conjugate acid of ethanesulfonate . It is also related to or classified as alkanesulfonic acid .


The molecule <smiles>CCCCC[C@@H](/C=C/[C@H]1[C@@H](C[C@@H]([C@@H]1CC(=O)CCC(=O)O)O)O)O</smiles> is a prostanoid that is prostaglandin F1alpha lacking two methylenes in the carboxyalkyl chain and bearing an oxo group at the 6-position. It has a role as a metabolite. It is a prostanoid, a 4-oxo monocarboxylic acid and a secondary alcohol. It derives from a prostaglandin F1alpha.


The molecule <smiles>COCCOC</smiles> <smiles>COCCOC</smiles> is A diether that is the 1,2-dimethyl ether of ethane-1,2-diol. It has the role of non-polar solvent . Its functional parent is ethylene glycol . It is also related to or classified as diether .


The molecule <smiles>CC[C@H](C)[C@H](NC(=O)[C@H]([C@@H](C)CC)N(C)C(C)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1</smiles> <smiles>CC[C@H](C)[C@H](NC(=O)[C@H]([C@@H](C)CC)N(C)C(C)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1</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 the role of proteasome inhibitor .  It is also related to or classified as tripeptide  . It is also related to or classified as morpholines .


The molecule <smiles>C1=CC(=CC=C1C(=O)NC2=CC=C(C=C2)Br)N3C(=O)C4=C(C3=O)C=C(C=C4)C(=O)NC5=CC=C(C=C5)Br</smiles> is a member of the class of isoindoles that is 1H-isoindole-1,3(2H)-dione substituted at position 5 by a 4-bromoanilinocarbonyl group and at position 2 by a 4-[(4-bromophenyl)carbamoyl]phenyl group. It is a member of isoindoles, a member of benzamides and an organobromine compound.


The molecule <smiles>C[C@H](C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)O[C@@H]2[C@@H](N(CCO2)CC3=NN(C(=O)N3)P(=O)(O)O)C4=CC=C(C=C4)F.CNC[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O.CNC[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O</smiles> is an organoammonium salt obtained by reaction of fosaprepitant with two equivalents of 1-deoxy-1-(methylamino)-D-glucitol. A substance P/neurokinin 1 (NK1) receptor antagonist. Aprepitant is a selective high-affinity antagonist of human substance P/neurokinin 1 (NK1) receptors. Aprepitant has little or no affinity for serotonin (5-HT3), dopamine, and corticosteroid receptors, the targets of existing therapies for chemotherapy-induced nausea and vomiting and postoperative nausea and vomiting It has a role as a prodrug, an antiemetic and a neurokinin-1 receptor antagonist. It contains a fosaprepitant(2-).


The molecule <smiles>[C@H]1(C(N(C1)[C@H](C=2C=CC(=CC2)O)C(=O)O)=O)NC([C@@H](C3=CC=C(C=C3)O)N)=O</smiles> <smiles>[C@H]1(C(N(C1)[C@H](C=2C=CC(=CC2)O)C(=O)O)=O)NC([C@@H](C3=CC=C(C=C3)O)N)=O</smiles> is A monobactam obtained by formal condensation of the carboxy group of (2R)-amino(4-hydroxyphenyl)acetic acid with the amino group of (2R)-[(3S)-3-amino-2-oxoazetidin-1-yl](4-hydroxyphenyl)acetic acid. It has the role of bacterial metabolite . It is also related to or classified as polyphenol , oxo monocarboxylic acid , monobactam , secondary amino compound .


The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCC(=O)[O-]</smiles> is an unsaturated fatty acid anion that is the conjugate base of all-cis-8,11,14,17-icosatetraenoic acid, obtained by deprotonation of the carboxy group. It is a straight-chain fatty acid anion, a polyunsaturated fatty acid anion and a long-chain fatty acid anion. It is a conjugate base of an all-cis-8,11,14,17-icosatetraenoic acid.


The molecule <smiles>[C@H]1(C(N(C1)[C@H](C=2C=CC(=CC2)O)C(=O)O)=O)NC([C@@H](C3=CC=C(C=C3)OCC[C@@H](C(O)=O)N)N)=O</smiles> <smiles>[C@H]1(C(N(C1)[C@H](C=2C=CC(=CC2)O)C(=O)O)=O)NC([C@@H](C3=CC=C(C=C3)OCC[C@@H](C(O)=O)N)N)=O</smiles> is A monobactam that is produced by Nocardia uniformis subsp. tsuyamanensis. It has the role of bacterial metabolite . Its functional parent is L-homoserine . It is also related to or classified as phenols  . It is also related to or classified as dicarboxylic acid , monobactam , non-proteinogenic L-alpha-amino acid .


The molecule <smiles>COC1=C(C=C2C(=C1)C[C@H](C2=O)CC3CC[NH+](CC3)CC4=CC=CC=C4)OC.[Cl-]</smiles> is a hydrochloride resulting from the reaction of equimolar amounts of (R)-donepezil and hydrogen chloride. It contains a (R)-donepezil(1+).


The molecule <smiles>CC1=CC=C(C=C1)S(=O)(=O)CC2(CC3=CC=CC=C3C2=O)Br</smiles> is a member of the class of indanones that is 1-indanone substituted at position 2 by bromo and [(4-methylphenyl)sulfonyl]methyl groups. It is a member of indanones, an alpha-bromoketone and a sulfone.


The molecule <smiles>O=C1NC=NC2=C1N=CN2[C@H]3[C@H](O)[C@H](O)[C@H](C3)CO</smiles> <smiles>O=C1NC=NC2=C1N=CN2[C@H]3[C@H](O)[C@H](O)[C@H](C3)CO</smiles> is Coaristeromycin. It is also related to or classified as nucleobase-containing molecular entity , carbohydrate derivative .


The molecule <smiles>O[C@H]([C@@H](O)[C@@H](O)C(O)=O)[C@H](O)C(O)=O</smiles> <smiles>O[C@H]([C@@H](O)[C@@H](O)C(O)=O)[C@H](O)C(O)=O</smiles> is the L-enantiomer of glucaric acid. It is also related to or classified as glucaric acid .


The molecule <smiles>C/C(=C/CNC1=C2C(=NC(=N1)SC)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)/CO</smiles> is a nucleoside analogue in which adenosine has been modified by substitution at C-2 by a methylthio (methylsulfanyl) group and at the 6-amino nitrogen by a cis-4-hydroxy-Delta(2)-isopentenyl group. It derives from an adenosine.


The molecule <smiles>O[C@@H]([C@H](O)[C@@H](O)C(O)=O)[C@H](O)C(O)=O</smiles> <smiles>O[C@@H]([C@H](O)[C@@H](O)C(O)=O)[C@H](O)C(O)=O</smiles> is the D-enantiomer of glucaric acid. It has the role of antineoplastic agent . It is a conjugate acid of D-glucarate(1-) . It is also related to or classified as glucaric acid .


The molecule <smiles>C[C@H](C/C=C/C(C)(C)OC)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2[C@H](C[C@@H]5[C@]3(C4)CCC(=O)C5(C)C)O)C)C</smiles> is a pentacyclic triterpenoid that is 9beta,19-cyclolanost-25-ene substituted by an oxo group at position 3, a hydroxy group at position 7 and a methoxy group at position 25. It has been isolated from the leaves of Combretum quadrangulare. It has a role as a metabolite and a plant metabolite. It is a cyclic terpene ketone, a pentacyclic triterpenoid, an ether, a secondary alcohol and a 3-oxo-5alpha-steroid. It derives from a hydride of a cycloartane.


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/C/C=C/CCCCCCCC)=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/C/C=C/CCCCCCCC)=O)=O)O)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O</smiles> is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2E,5E)-tetradecadienoic acid. It has the role of rat metabolite . It is a conjugate acid of (2E,5E)-tetradecadienoyl-CoA(4-) . It is also related to or classified as long-chain fatty acyl-CoA  . It is also related to or classified as unsaturated fatty acyl-CoA .


The molecule <smiles>C1CN(CCN1CCS(=O)(=O)O)CCS(=O)(=O)[O-].[Na+]</smiles> is an organic salt that is the monosodium salt of 2,2'-piperazine-1,4-diylbisethanesulfonic acid (PIPES), a buffering agent. It has a role as a buffer. It contains a 2,2'-piperazine-1,4-diylbisethanesulfonate.


The molecule <smiles>CN/C(=C\\[N+](=O)[O-])/NCCS(=O)CC1=CC=C(O1)CN(C)C</smiles> is a sulfoxide derivative of the drug ranitidine. It has a role as a marine xenobiotic metabolite and a drug metabolite. It is a member of furans, a tertiary amino compound, a C-nitro compound and a sulfoxide.


The molecule <smiles>O=C(O)CN(CC(=O)O)CCNCC(=O)O</smiles> <smiles>O=C(O)CN(CC(=O)O)CCNCC(=O)O</smiles> is an ethylenediamine derivative in which three of the four amine protons of ethylenediamine are replaced by carboxymethyl groups. It has the role of chelator . It has the role of bacterial xenobiotic metabolite . It is a conjugate acid of ethylenediaminetriacetate(2-) . It is also related to or classified as glycine derivative , tricarboxylic acid , ethylenediamine derivative , polyamino carboxylic acid .


The molecule <smiles>CCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)O)O)NC(=O)C</smiles> is a glycoside that consists of ethyl N-acetyl-beta-D-glucosaminide having an alpha-D-galactosyl-(1->4)-beta-D-galactosyl group attached at the 4-position. It is a glycoside and a trisaccharide derivative.


The molecule <smiles>C[C@]12CC[C@@H]([C@@H]1CC[C@@]3([C@@H]2C[C@H]([C@H]4[C@]3(C[C@H]([C@@H]5[C@@]4(CCCC5(C)C)C)O)C)O)CO)C(C)(C)O</smiles> is a hopanoid that is hopane substituted by hydroxy groups at positions 6, 11, 22 and 27 respectively (the 6beta,11alpha-stereoisomer). It has been isolated from the mycelium of Conoideocrella tenuis. It has a role as a fungal metabolite. It is a hopanoid, a pentacyclic triterpenoid and a tetrol.


The molecule <smiles>NC1=C(N=NC2=CC=C(O)C=C2)C(N)=NN1</smiles> <smiles>NC1=C(N=NC2=CC=C(O)C=C2)C(N)=NN1</smiles> is A member of the class of pyrazoles that is 1H-pyrazole substituted by amino, (4-hydroxyphenyl)diazenyl, and amino groups at positions 3, 4 and 5, respectively. It is a CDK9 inhibitor (IC50 = 0.35 muM) with 38-fold selectivity for CDK9/cyclin T over other CDK/cyclin complexes. It has the role of antineoplastic agent . It has the role of angiogenesis inhibitor . It has the role of apoptosis inducer . It has the role of EC 2.7.11.22 (cyclin-dependent kinase) inhibitor .  It is also related to or classified as phenols  . It is also related to or classified as pyrazoles , aromatic amine , monoazo compound .


The molecule <smiles>CC[C@]12CC(=C3[C@@]4([C@H]1[NH+](CC4)CC=C2)C5=C(N3)C=C(C=C5)O)C(=O)OC</smiles> is the indole alkaloid cation that is the conjugate acid of 16-hydroxytabersonine, arising from protonation of the tertiary amino function; major species at pH 7.3. It is a conjugate acid of a 16-hydroxytabersonine.


The molecule <smiles>Nc1ncnc2n(cnc12)[C@@H]1O[C@@H]([C@@H](O)[C@H]1O)C([O-])=O</smiles> <smiles>Nc1ncnc2n(cnc12)[C@@H]1O[C@@H]([C@@H](O)[C@H]1O)C([O-])=O</smiles> is the conjugate base of 9-riburonosyladenine arising from deprotonation of the carboxylic acid function.  It is also related to or classified as monocarboxylic acid anion  . It is also related to or classified as purine nucleoside .


The molecule <smiles>CN(C)c1c(C)n(C)n(-c2ccccc2)c1=O</smiles> <smiles>CN(C)c1c(C)n(C)n(-c2ccccc2)c1=O</smiles> is A  pyrazolone  that is 1,2-dihydro-3H-pyrazol-3-one substituted by a dimethylamino group at position 4, methyl groups at positions 1 and 5 and a phenyl group at position 2. It exhibits analgesic, anti-inflammatory, and antipyretic properties. It has the role of non-steroidal anti-inflammatory drug . It has the role of non-narcotic analgesic . It has the role of antipyretic . It has the role of xenobiotic . It has the role of environmental contaminant . It is also related to or classified as tertiary amino compound , pyrazolone .


The molecule <smiles>CC(C)C1=C2CC[C@@]3([C@@H]([C@]2(CC1)C)CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CCCC5(C)C)C)C)C</smiles> is a triterpene consisting of hopane having a C=C double bond at the 17(21)-position. It has a role as a plant metabolite and a bacterial metabolite. It derives from a hydride of a hopane.


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


The molecule <smiles>[C@H]1(C(N(C1)[C@H](C=2C=CC(=CC2)O)C(=O)O)=O)NC([C@@H](C3=CC=C(C=C3)OCC[C@H](C(O)=O)N)N)=O</smiles> <smiles>[C@H]1(C(N(C1)[C@H](C=2C=CC(=CC2)O)C(=O)O)=O)NC([C@@H](C3=CC=C(C=C3)OCC[C@H](C(O)=O)N)N)=O</smiles> is A monobactam that is produced by Nocardia uniformis subsp. tsuyamanensis. It has the role of bacterial metabolite . Its functional parent is D-homoserine . It is also related to or classified as D-alpha-amino acid  . It is also related to or classified as phenols  . It is also related to or classified as dicarboxylic acid , monobactam .


The molecule <smiles>CCCCCCCCCCCCCCCCC/C=C\\C(=O)NCCCCC(C(=O)OC(C)CC(=O)NC1CCCCNC1=O)NC(=O)C2(COC(=N2)C3=CC=CC=C3O)C</smiles> is a carboxylic ester-lactam secreted by Mycobacterium tuberculosis which is lipid-soluble and acts as an antigen. It has a role as an antigen. It is a member of 1,3-oxazoles, a carboxylic ester, a lactam and a monocarboxylic acid amide.


The molecule <smiles>C1[C@@H]([C@H](O[C@H]1N2C=NC3=C(N=CN=C32)N)COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])O</smiles> is a 2'-deoxyribonucleoside 5'-triphosphate(4-) that is the tetraanion of 2'-deoxyadenosine 5'-triphosphate(dATP), arising from deprotonation of the four triphosphate OH groups; major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a dATP(3-).


The molecule <smiles>C1[C@@H]([C@H](OC2=C1C(=C(C(=C2)O)[C@H]3[C@@H]([C@H](OC4=CC(=CC(=C34)O)O)C5=CC(=C(C=C5)O)O)O)O)C6=CC(=C(C=C6)O)O)O</smiles> is a proanthocyanidin consisting of two molecules of (+)-catechin joined by a bond between positions 4 and 6' in alpha-configuration. Procyanidin B6 is isolated from leaves and fruit of cowberry Vaccinium vitis-idaea and other plants. It can also be found in grape seeds and in beer. It has a role as a metabolite. It is a hydroxyflavan, a proanthocyanidin and a biflavonoid. It derives from a (+)-catechin.


The molecule <smiles>CCCCCCCC/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</smiles> is a monounsaturated fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of trans-2-undecenoyl-CoA; major species at pH 7.3. It is a monounsaturated fatty acyl-CoA(4-), a 2,3-trans-enoyl CoA(4-) and a medium-chain fatty acyl-CoA(4-). It is a conjugate base of a trans-2-undecenoyl-CoA.


The molecule <smiles>CC1(C(=O)N(C(=O)N(C1=O)O)C)C2=CCCCC2</smiles> is a member of the class of barbiturates that is pyrimidine-2,4,6(1H,3H,5H)-trione substituted by a cyclohex-1-en-1-yl group at position 5, a hydroxy group at position 1 and methyl groups at positions 3 and 5.


The molecule <smiles>C1=CC(=CC=C1/C=C(/C(=O)O)\\N)O</smiles> is a 2,3-dehydroamino acid resulting from the formal elimination of a molecule of hydrogen from the side-chain of tyrosine. It is a member of phenols, an enamine and a 2,3-dehydroamino acid.


The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCCOCC(COC(=O)CCCCCCC/C=C\\CCCCCCCC)OC(=O)CCCCCCC/C=C\\CCCCCCCC</smiles> is a 1-alkyl-2,3-diacylglycerol in which the alkyl group is specified as (9Z)-octadecenyl while the two acyl groups are both oleoyl.


The molecule <smiles>C(CCC(=O)[O-])C/C=C\\C[C@H](/C=C/C=C/C=C\\[C@H](CCCC(=O)[O-])O)O</smiles> is a leukotriene anion that is the conjugate base of 20-hydroxy-20-oxoleukotriene B4 arising from deprotonation of the carboxylic acid functions; major species at pH 7.3. It is a dicarboxylic acid dianion and a leukotriene anion. It is a conjugate base of a 20-hydroxy-20-oxoleukotriene B4.


The molecule <smiles>C1CCC(=CC1)O</smiles> is this compound belongs to the class of organic compounds known as enols. These are compounds containing the enol functional group, with the structure HO(R)C=CR'. Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol.


The molecule <smiles>[NH3+][C@@H](Cc1cc(I)c([O-])c(I)c1)C([O-])=O</smiles> <smiles>[NH3+][C@@H](Cc1cc(I)c([O-])c(I)c1)C([O-])=O</smiles> is an alpha-amino-acid anion that is the conjugate base of 3,5-diiodo-L-tyrosine. It has the role of human metabolite . It is also related to or classified as alpha-amino-acid anion .


The molecule <smiles>CCCC(=O)O[C@@H]1C[C@H]2[C@]([C@@H]([C@H]([C@@H]([C@]23[C@@H](O[C@@H](C3=C1)OC(=O)C)OC(=O)C)O)O)C)(C)CCC(=C)C=C</smiles> is a diterpenoid of the clerodane group isolated from the leaves and flowers of Casearia nigrescens. It exhibits cytotoxicity against A2780 human ovarian cancer cell line. It has a role as a metabolite and an antineoplastic agent. It is an acetate ester, a butyrate ester, a cyclic ether, a diterpenoid, an organic heterotricyclic compound, a secondary alcohol and a diol.


The molecule <smiles>C1=CC=C(C=C1)CCNCC2=CC=CC=C2</smiles> is an aromatic amine that is 2-phenylethanamine in which one of the hydrogens attached to the amino group is substituted by a benzyl group.


The molecule <smiles>O[C@H](COP([O-])([O-])=O)C(=O)OP([O-])([O-])=O</smiles> <smiles>O[C@H](COP([O-])([O-])=O)C(=O)OP([O-])([O-])=O</smiles> is tetraanion of 3-phospho-D-glyceroyl dihydrogen phosphate arising from deprotonation of both phosphate groups. It has the role of Saccharomyces cerevisiae metabolite . It has the role of human metabolite . It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>CCCCCCCCO</smiles> is an octanol carrying the hydroxy group at position 1. It has a role as a plant metabolite. It is an octanol and a primary alcohol.


The molecule <smiles>COc1cc(C=C)ccc1O</smiles> <smiles>COc1cc(C=C)ccc1O</smiles> is A member of the class of phenols that is guaiacol in which the hydrogen para- to the hydroxy group is replaced by a vinyl group. It has the role of pheromone . It has the role of flavouring agent . It has the role of plant metabolite . It is also related to or classified as phenols  .


The molecule <smiles>CC1=CC2=C(C=N1)C(=O)C3=C(O2)C=C(C(=C3C(=O)O)O)O</smiles> is a pyridochromene that is 10H-chromeno[3,2-c]pyridine substituted by hydroxy groups at positions 7 and 8, a methyl group at position 3, an oxo group at position 10 and a carboxy group at position 9. Isolated from Chaetomium funicola, it exhibits inhibitory activity against metallo-beta-lactamases. It has a role as an EC 3.5.2.6 (beta-lactamase) inhibitor and a Chaetomium metabolite. It is a pyridochromene, a monocarboxylic acid, a member of catechols and a cyclic ketone.


The molecule <smiles>C[C@@H]1C[C@@H]([C@@H]([C@@]2([C@]13[C@@H]([C@@H](C[C@@H]2OC(=O)C4=CC=CC=C4)C(O3)(C)C)OC(=O)C5=COC=C5)C)OC(=O)C)OC(=O)C</smiles> is a dihydroagarofuran sesquiterpenoid that consists of dihydro-beta-agarofuran substituted by acetoxy group at positions 1 and 2, a benzoyloxy group at position 9 and furoyloxy groups at position 6 (the 1beta,2beta,9alpha,6alpha). Isolated from Celastrus orbiculatus, it exhibits inhibition of both NF-kappaB activation and nitric oxide production. It has a role as a metabolite, an antineoplastic agent and a NF-kappaB inhibitor. It is an acetate ester, a benzoate ester, a bridged compound, a cyclic ether, a dihydroagarofuran sesquiterpenoid and an organic heterotricyclic compound. It derives from a 3-furoic acid.


The molecule <smiles>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[C@@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)NC(=O)C)O[C@H]5[C@H]([C@@H]([C@@H]([C@@H](O5)C)O)O)O)NC(=O)C)O[C@H]6[C@H]([C@H](O[C@H]([C@@H]6O)O)CO)O)CO)O)O)O</smiles> is a branched amino pentasaccharide consisting of the trisaccharide beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactose where the galactosyl residue at the non-reducing end has alpha-L-fucosyl and N-acetyl-alpha-D-galactosaminyl residues attached at the 2- and 3-positions respectively and the glucosaminyl residue has an alpha-L-fucosyl residue attached at the 4-position. It is an amino hexasaccharide, a galactosamine oligosaccharide and a glucosamine oligosaccharide.


The molecule <smiles>C(CO[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)N</smiles> is an alpha-D-glucoside that is the 2-aminoethyl glycoside of a disaccharide consisting of a beta- and an alpha-D-glucosyl residue linked (1->4). It is a beta-D-glucoside and a disaccharide derivative.


The molecule <smiles>NC(=[NH2+])NCCC[C@@H](NC(=O)c1ccccc1)C(=O)Nc1ccc(cc1)[N+]([O-])=O</smiles> <smiles>NC(=[NH2+])NCCC[C@@H](NC(=O)c1ccccc1)C(=O)Nc1ccc(cc1)[N+]([O-])=O</smiles> is conjugate acid of N-benzoyl-D-arginine-4-nitroanilide arsing from protonation of the side-chain guanidine function of the arginine residue. It is a conjugate acid of N-benzoyl-D-arginine-4-nitroanilide . It is also related to or classified as guanidinium ion  .


The molecule <smiles>C1=CC=C(C=C1)N2C=C(C(=N2)C3=CC=C(C=C3)Cl)CC(=O)[O-].C1=CC=C(C=C1)N2C=C(C(=N2)C3=CC=C(C=C3)Cl)CC(=O)[O-].[Ca+2]</smiles> is an organic calcium salt having [3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]acetate as the counterion. It has a role as an antineoplastic agent, an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor, a non-narcotic analgesic and a non-steroidal anti-inflammatory drug. It contains a lonazolac(1-).


The molecule <smiles>CC1=CC(=C2C(=CC3=C(C(=O)C=C(C3=C2[O-])O)C4=C5C=C6C(=C(C=C(O6)C)O)C(=C5C(=CC4=O)O)[O-])O1)O</smiles> is a phenolate anion that is the conjugate base of ustilaginoidin A, obtained by deprotonation of the two hydroxy groups at positions 5 and 5'. It is the major microspecies at pH 7.3. It is a conjugate base of an ustilaginoidin A.


The molecule <smiles>OC(=O)CCc1ccccc1</smiles> <smiles>OC(=O)CCc1ccccc1</smiles> is A monocarboxylic acid that is propionic acid substituted at position 3 by a phenyl group. It has the role of antifungal agent . It has the role of plant metabolite . It has the role of human metabolite . Its functional parent is propionic acid . It is a conjugate acid of 3-phenylpropionate . It is also related to or classified as benzenes , monocarboxylic acid .


The molecule <smiles>FC(F)(F)c1nnc(SC(=O)c2ccc(o2)C#Cc2ccccc2)[nH]1</smiles> <smiles>FC(F)(F)c1nnc(SC(=O)c2ccc(o2)C#Cc2ccccc2)[nH]1</smiles> is S-[5-(trifluoromethyl)-4H-1,2,4-triazol-3-yl] 5-(phenylethynyl)furan-2-carbothioate.   It is also related to or classified as organofluorine compound  . It is also related to or classified as thioester  . It is also related to or classified as acetylenic compound  . It is also related to or classified as furans , triazoles .


The molecule <smiles>C[C@]12C[C@]34C[C@H]1C[C@@H]([C@H]3[C@](C(=O)C=C4)(C)CCC(=O)NC5=C(C=CC(=C5O)C(=O)OC)O)O2</smiles> is a polycyclic cage compound that is methyl ester derivative of platensimycin. It is isolated from Streptomyces platensis. It has a role as a bacterial metabolite. It is a cyclic ether, a cyclic ketone, a polycyclic cage, a benzoate ester, an aromatic amide and a monocarboxylic acid amide. It derives from a platensimycin.


The molecule <smiles>[H]C(=O)C(Cl)(Cl)Cl</smiles> <smiles>[H]C(=O)C(Cl)(Cl)Cl</smiles> is an organochlorine compound that consists of  acetaldehyde where all the methyl hydrogens are replaced by chloro groups. It has the role of mouse metabolite . Its functional parent is acetaldehyde . It is also related to or classified as aldehyde  . It is also related to or classified as organochlorine compound  .


The molecule <smiles>C1=CC=C(C=C1)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-phenylalanine; major species at pH 7.3. It is an enantiomer of a D-phenylalanine zwitterion. It is a tautomer of a L-phenylalanine.


The molecule <smiles>CC[C@@H]1CC2=C(C=CC(O)=C2)C2=C1C1=C(C[C@H]2CC)C=C(O)C=C1</smiles> <smiles>CC[C@@H]1CC2=C(C=CC(O)=C2)C2=C1C1=C(C[C@H]2CC)C=C(O)C=C1</smiles> is A carbotetracyclic compound that is 5,6,11,12-tetrahydrochrysene substituted by hydroxy groups at positions 2 and 8 and by ethyl groups at positions 5 and 11 (the 5R,11R-stereoisomer). It is an agonist of ER-alpha and antagonist of ER-beta receptors. It has the role of geroprotector . It has the role of estrogen receptor antagonist . It has the role of neuroprotective agent . It has the role of estrogen receptor agonist . It is also related to or classified as carbotetracyclic compound , polyphenol .


The molecule <smiles>CCCCCC/C=C\\CCCCCCCC(=O)OCC(OC(=O)CCCCCCC/C=C\\CCCCCC)COC(=O)CCCCCCC/C=C\\CCCCCC</smiles> is a triglyceride formed by acylation of the three hydroxy groups of glycerol with palmitoleic acid. It derives from a palmitoleic acid.


The molecule <smiles>C[C@H](C(=O)[O-])O[C@@H]1[C@H]([C@@H](O[C@@H]([C@H]1O)CO)O)NC(=O)C</smiles> is a carbohydrate acid derivative anion that is the conjugate base of N-acetyl-beta-muramic acid, arising from deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a N-acetyl-beta-D-muramic acid.


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O</smiles> is a beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-acylsphingosine in which the acyl group specified is hexadecanoyl. It has a role as a mouse metabolite. It derives from a hexadecanoic acid.


The molecule <smiles>CC(=O)[C@H]1CC[C@@H]2[C@@]1(C[C@H]([C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)C</smiles> is a steroid glucosiduronic acid comprising 11alpha-hydroxyprogesterone having a beta-Dglucosiduronic acid residue attached to the 11-hydroxy group via a glycosidic linkage. It derives from an 11alpha-hydroxyprogesterone.


The molecule <smiles>[NH3+]CCO</smiles> <smiles>[NH3+]CCO</smiles> is A primary aliphatic ammonium ion that is the conjugate acid of ethanolamine arising from protonation of the primary amino function. It has the role of Saccharomyces cerevisiae metabolite . It has the role of human metabolite . It is a conjugate acid of ethanolamine . It is also related to or classified as primary aliphatic ammonium ion  .


The molecule <smiles>C1[C@@H](CC(=N[C@@H]1C(=O)[O-])C(=O)[O-])O</smiles> is the dicarboxylic acid dianion formed from (2S,4S)-4-hydroxy-2,3,4,5-tetrahydrodipicolinic acid by proton loss from both carboxy groups; major species present at pH 7.3. It is a conjugate base of a (2S,4S)-4-hydroxy-2,3,4,5-tetrahydrodipicolinic acid.


The molecule <smiles>C1(=CC=C(C=C1)O)/C=C\[C@@H](C=C)C2=CC=C(C=C2)O</smiles> <smiles>C1(=CC=C(C=C1)O)/C=C\[C@@H](C=C)C2=CC=C(C=C2)O</smiles> is (-)-nyasol. It has the role of plant metabolite . It is also related to or classified as 1,3-bis(p-hydroxyphenyl)pentane-1,4-diene  .


The molecule <smiles>C[C@H](CCC(C(C)C(=O)O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C</smiles> is a 3alpha-hydroxy steroid, a 7alpha-hydroxy steroid, a 24-hydroxy steroid and a hydroxy monocarboxylic acid. It has a role as a bile acid metabolite. It derives from a hydride of a 5beta-cholestane.


The molecule <smiles>N(CC(O)=O)CCNCC(O)=O</smiles> <smiles>N(CC(O)=O)CCNCC(O)=O</smiles> is an ethylenediamine derivative in which two of the four amine protons of ethylenediamine are replaced by carboxymethyl groups. It has the role of chelator . It has the role of bacterial xenobiotic metabolite . It is a conjugate acid of ethylenediaminediacetate(1-) . It is also related to or classified as glycine derivative , ethylenediamine derivative , amino dicarboxylic acid , polyamino carboxylic acid .


The molecule <smiles>C1=CC=C2C(=C1)C=CC(=N2)C(=O)[O-]</smiles> is a quinolinemonocarboxylate that is the conjugate base of quinaldic acid; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of a quinaldic acid.


The molecule <smiles>CC1=C(N=CC=C1)/C=C/C=C/[C@@H]([C@@H](C)O)O</smiles> is a diol that is hepta-4,6-diene-2,3-diol substituted by a 3-methylpyridin-2-yl group at position 7 (the 2R,3S,4E,6E stereoisomer). It is isolated from the culture broth of Kitasatospora sp. IFM10917 and exhibits cytotoxicity against human colon carcinoma cells. It has a role as a metabolite and an antineoplastic agent. It is a member of pyridines, a diol and a secondary alcohol.


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCC/C=C\\CCCCCC</smiles> is a 1-octadecanoyl-2-octadecenoyl-sn-glycero-3-phosphocholine in which the acyl groups specified at positions 1 and 2 are octadecanoyl and (11Z)-octadecenoyl respectively. It derives from a cis-vaccenic acid.


The molecule <smiles>OC(=O)C(COP(O)(O)=O)OP(O)(O)=O</smiles> <smiles>OC(=O)C(COP(O)(O)=O)OP(O)(O)=O</smiles> is A bisphosphoglyceric acid that is glyceric acid carrying two phospho substituents at positions 2 and 3. It has the role of human metabolite . Its functional parent is glyceric acid . It is a conjugate acid of 2,3-bisphosphoglycerate . It is also related to or classified as bisphosphoglyceric acid , tetronic acid derivative .


The molecule <smiles>C(/C=C\C/C=C\CC)[C@H]1[C@H](/C=C/C=C/C=C\C/C=C\CCC(O)=O)O1</smiles> <smiles>C(/C=C\C/C=C\CC)[C@H]1[C@H](/C=C/C=C/C=C\C/C=C\CCC(O)=O)O1</smiles> is an epoxy fatty acid consisting of (4Z,7Z,9E,11E,16Z,19Z)-docosahexaenoic acid having an epoxy group at the 13,14-position. An intermediate lipid in specialized proresolving mediators. It has the role of human xenobiotic metabolite . It is a conjugate acid of (13S,14S)-epoxy-(4Z,7Z,9E,11E,16Z,19Z)-docosahexaenoate . It is also related to or classified as long-chain fatty acid  . It is also related to or classified as polyunsaturated fatty acid , epoxy fatty acid .


The molecule <smiles>CCCCCCCCCCCCCCCC[N+](C)(C)C.[Cl-]</smiles> is the organic chloride salt of cetyltrimethylammonium. It has a role as a surfactant. It is a quaternary ammonium salt and an organic chloride salt. It contains a cetyltrimethylammonium ion.


The molecule <smiles>CC1(O)C(=O)Nc2ccccc12</smiles> <smiles>CC1(O)C(=O)Nc2ccccc12</smiles> is A methylindole that is 1,3-dihydro-2H-indol-2-one substituted by methyl and a hydroxy group at position 3.  It is also related to or classified as methylindole  . It is also related to or classified as oxindoles , hydroxyindoles .


The molecule <smiles>CC(=CCC/C(=C/OC=O)/C)C</smiles> is a formate ester resulting from the formal condensation of the E-enol tautomer of 2,6-dimethylhept-5-enal with formic acid. It is a formate ester and an olefinic compound.


The molecule <smiles>NC(=O)\C=C\c1ccccc1</smiles> <smiles>NC(=O)\C=C\c1ccccc1</smiles> is the E (trans) isomer of cinnamamide. It is also related to or classified as cinnamamide  .


The molecule <smiles>C(CC(=O)N)CN=C(N)N</smiles> is a butanamide having a guanidino group at the 4-position. It is a member of guanidines and a member of butanamides. It is a conjugate base of a 4-guanidiniumylbutanamide(1+).


The molecule <smiles>COc1c(oc2cc(O)cc(O)c2c1=O)-c1ccccc1</smiles> <smiles>COc1c(oc2cc(O)cc(O)c2c1=O)-c1ccccc1</smiles> is A monomethoxyflavone that is galangin in which the hydroxy group at position 3 has been replaced by a methoxy group. It has the role of plant metabolite . Its functional parent is galangin . It is also related to or classified as monomethoxyflavone  . It is also related to or classified as dihydroxyflavone .


The molecule <smiles>O[C@H]([C@@H](CC(O)=O)C(O)=O)C(O)=O</smiles> <smiles>O[C@H]([C@@H](CC(O)=O)C(O)=O)C(O)=O</smiles> is the (1R,2R)-stereoisomer of isocitric acid. It is a conjugate acid of L-erythro-isocitrate(3-) . It is also related to or classified as isocitric acid  .


The molecule <smiles>Nc1nc2NCC(COP(O)(=O)OP(O)(O)=O)=Nc2c(=O)[nH]1</smiles> <smiles>Nc1nc2NCC(COP(O)(=O)OP(O)(O)=O)=Nc2c(=O)[nH]1</smiles> is A tetrahydropterin that is the O-diphospho derivative of 2-amino-4-oxo-6-hydroxymethyl-3,4,7,8-tetrahydropterin. It is a conjugate acid of (7,8-dihydropterin-6-yl)methyl diphosphate(3-) . It is also related to or classified as tetrahydropterin , pterin phosphate .


The molecule <smiles>CC[C@@H](/C=C/C=C\\C/C=C\\C/C=C\\C=C\\[C@H](CCCC(=O)O)OO)O</smiles> is a polyunsaturated fatty acid that is (6E,8Z,11Z,14Z,16E)-icosapentaenoic acid substituted at positions 5 and 18 by hydroperoxy and hydroxy groups respectively (the 5S, 18S-stereoisomer). It has a role as a human blood serum metabolite and a human xenobiotic metabolite. It is a conjugate acid of a (5S)-hydroperoxy-(18S)-hydroxy-(6E,8Z,11Z,14Z,16E)-icosapentaenoate.


The molecule <smiles>C1=CN(C(=NCCCCN=C(N)N)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O</smiles> is cytidine in which the 2-keto group on the cytosine ring is substituted by the amino group of agmatine. It derives from an agmatine.


The molecule <smiles>CC1=NOC(=C1NC(=O)OC(C)C2=CC=CC=C2Cl)C3=CC=C(C=C3)CSCCC(=O)O</smiles> is a member of the class of isoxazoles that is the carbamate ester obtained by formal condensation of the carboxy group of 1-(2-chlorophenyl)ethyl hydrogen carbonate with the amino group of 3-({[4-(4-amino-3-methyl-1,2-oxazol-5-yl)phenyl]methyl}sulfanyl)propanoic acid. It is a member of isoxazoles, a carbamate ester, a member of monochlorobenzenes, an organic sulfide and a monocarboxylic acid.


The molecule <smiles>CCCCCCCCCCCCCCCCCCCC(C(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@@H]([C@@H](CCCCCCCCCCC(C)C)O)O)O</smiles> is an N-acyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine in which the acyl group has 21 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecaphytosphingosine.


The molecule <smiles>O=CNc1ccccc1</smiles> <smiles>O=CNc1ccccc1</smiles> is A member of the class of  formamides that is  formamide in which one of the amino hydrogens is replaced by a phenyl group. Its functional parent is formamide . It is also related to or classified as formamides , aromatic amide .


The molecule <smiles>CC(CC(=O)O)CC(=O)O</smiles> is an alpha,omega-dicarboxylic acid that is glutaric acid substituted at position 3 by a methyl group. It has a role as a metabolite. It derives from a glutaric acid.


The molecule <smiles>OC(=O)CCC(O)=O</smiles> <smiles>OC(=O)CCC(O)=O</smiles> is an alpha,omega-dicarboxylic acid resulting from the formal oxidation of each of the terminal methyl groups of butane to the corresponding carboxy group. It is an intermediate metabolite in the citric acid cycle. It has the role of micronutrient . It has the role of anti-ulcer drug . It has the role of nutraceutical . It has the role of radiation protective agent . It has the role of fundamental metabolite . It is a conjugate acid of succinate(1-) . It is also related to or classified as alpha,omega-dicarboxylic acid , C4-dicarboxylic acid .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O)OC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC</smiles> is a 1-octadecanoyl-2-acyl-sn-glycero-3-phospho-1D-myo-inositol(1-) in which the 2-acyl group is specified as linoleoyl. It is a 1-octadecanoyl-2-acyl-sn-glycero-3-phospho-1D-myo-inositol(1-) and a phosphatidylinositol 36:3(1-). It is a conjugate base of a 1-stearoyl-2-linoleoyl-sn-glycero-3-phospho-1D-myo-inositol.


The molecule <smiles>[C@@H]1(N2C=3C(=C(N=CN3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)C/C=C/CCCC)=O)=O)O)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O</smiles> <smiles>[C@@H]1(N2C=3C(=C(N=CN3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)C/C=C/CCCC)=O)=O)O)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O</smiles> is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (3E)-octenoic acid. It is a conjugate acid of (3E)-octenoyl-CoA(4-) . It is also related to or classified as monounsaturated fatty acyl-CoA , medium-chain fatty acyl-CoA .


The molecule <smiles>CC(=CCC1=C(C(=C(C(=C1O)N)OC)CC=C(C)C)C2=COC3=CC(=CC(=C3C2=O)O)O)C</smiles> is a hydroxyisoflavone that is isoflavone substituted by hydroxy groups at positions 5, 7 and 3', prenyl groups at positions 2' and 6', a methoxy group at position 5' and an amino group at position 4'. It has a role as a plant metabolite. It is a hydroxyisoflavone, a substituted aniline and a methoxyisoflavone. It derives from an isoflavone.


The molecule <smiles>CNS(=O)(=O)CC1=CC2=C(C=C1)NC=C2CCN(C)C.C(CC(=O)O)C(=O)O</smiles> is a succinate salt obtained by reaction of sumatriptan with one equivalent of succinic acid. Selective agonist for a vascular 5-HT1 receptor subtype (probably a member of the 5-HT1D family). Used for the acute treatment of migraine with or without aura in adults. It has a role as a serotonergic agonist and a vasoconstrictor agent. It contains a sumatriptan(1+).


The molecule <smiles>CCCCCCCCCCCCCCCCCCN\\1C2=CC=CC=C2C(/C1=C\\C=C\\C3=[N+](C4=CC=CC=C4C3(C)C)CCCCCCCCCCCCCCCCCC)(C)C</smiles> is the cationic form of a C3 cyanine dye having 3,3-dimethyl-1-octadecylindoleinine units at each end. It has a role as a fluorochrome. It is a Cy5 dye and an indolium ion.


The molecule <smiles>C[C@H]1CC[C@H]2[C@@H]1[C@@H](OC=C2C)O</smiles> is an iridoid monoterpenoid that is 1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran substituted by methyl groups at positions 4 and 7 and a hydroxy group at position 1 (the 1R,4aS,7S,7aR-stereoisomer). It has a role as a plant metabolite. It is a lactol and an iridoid monoterpenoid.


The molecule <smiles>CC1=C2CC(=O)O[C@H]([C@@]2(CC[C@@H]1[C@@]34COC(=O)C[C@@H]3OC([C@@H]4CC(=O)O)(C)C)C)C5=COC=C5</smiles> is a limonoid, a lactone, a monocarboxylic acid, an organic heterobicyclic compound and a member of furans. It has a role as a metabolite. It derives from a limonin. It is a conjugate acid of a deoxylimonoate.


The molecule <smiles>CC=C(c1ccc(O)cc1)C(=CC)c1ccc(O)cc1</smiles> <smiles>CC=C(c1ccc(O)cc1)C(=CC)c1ccc(O)cc1</smiles> is an olefinic compound that is hexa-2,4-diene substituted by 4-hydroxyphenyl groups at positions 3 and 4 respectively. It has the role of xenoestrogen . It is also related to or classified as phenols  . It is also related to or classified as olefinic compound .


The molecule <smiles>CNC1=C2C(=NC=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O</smiles> is the purine ribonucleoside 5'-monophosphate that is AMP monomethylated on N(6). It derives from an adenosine 5'-monophosphate. It is a conjugate acid of a N(6)-methyl-AMP(2-).


The molecule <smiles>CN1[C@@H](CC2=CC=C(C=C2)OC3=CC4=CC(=C3O)C5=CC6=C(C=C5)C(C[C@H](C(=O)N[C@@H](C(=O)N[C@H]4C(=O)N[C@@H](C1=O)C7=CC(=C(C(=C7)Cl)O)Cl)C8=CC(=C(C(=C8)Cl)O)Cl)NC(=O)C(=O)C9=CC(=C(C(=C9)Cl)O)Cl)C(=O)N6)C(=O)N[C@H](C1=CC=C(C=C1)O)C(=O)O</smiles> is a heterodetic cyclic peptide that is chloropeptin II in which the indole moiety is oxidised to the corresponding 2-oxindole. It is a HIV-1 integrase inhibitor isolated from Streptomyces. It has a role as a metabolite and a HIV-1 integrase inhibitor. It is an organochlorine compound, a member of indoles, a heterodetic cyclic peptide, a cyclic ether and a polyphenol.


The molecule <smiles>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)C1CCCCC1=O</smiles> <smiles>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)C1CCCCC1=O</smiles> is A 3-oxoacyl-CoA having its S-acyl component derived from 2-oxocyclohexane-1-carboxylic acid. Its functional parent is cyclohexane-1-carbonyl-CoA . Its functional parent is 2-oxocyclohexanecarboxylic acid . It is also related to or classified as 3-oxo-fatty acyl-CoA  .


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)C)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)C)C</smiles> is N-[(4R,7R,8S)-5-acetyl-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]1[C@H]([C@@H]([C@H]([C@H](O1)OCCNC(=O)OCC2=CC=CC=C2)OC)OC(=O)C3=CC=CC=C3)NC(=O)CC(C)(C)O</smiles> is a doubly-protected aminoglycoside composed of glucose deoxygenated at C-4 and C-6 and having a methyl substituent at C-2, a 3-hydroxy-3-methylbutanamide group at C-4, a benzoyl protecting group at C-3 and a benzyloxycarbonyl (Z)-protected aminoethyl group at C-1 It derives from a D-galactopyranose.


The molecule <smiles>CC/C=C\\C/C=C\\CC1C(O1)C/C=C\\C/C=C\\C/C=C\\CCC(=O)[O-]</smiles> is a docosanoid anion that is the conjugate base of (4Z,7Z,10Z,16Z,19Z)-13,14-epoxydocosapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a docosanoid anion and a long-chain fatty acid anion. It derives from a (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoate. It is a conjugate base of a (4Z,7Z,10Z,16Z,19Z)-13,14-epoxydocosapentaenoic acid.


The molecule <smiles>C/C(=C\\C=C\\C=C(\\C=C\\C=O)/C)/C=C/C=O</smiles> is a 1,12-dialdehyde compound having double bonds in the 2-, 4-, 6-, 8-, and 10-positions and methyl substituents in the 4- and 9-positions. It is an enal, a dialdehyde and an apo carotenoid.


The molecule <smiles>CCCNC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@H]([C@@H](CN(C2=O)C)OC)C)C)C</smiles> <smiles>CCCNC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@H]([C@@H](CN(C2=O)C)OC)C)C)C</smiles> is 1-[(4R,7R,8S)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-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[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCCCCCC(=O)[O-])O)O</smiles> is a hydroxy fatty acid ascaroside anion that is the conjugate base of oscr#22, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an oscr#22.


The molecule <smiles>Clc1ccc(OCC2COB(O2)c2ccccc2)cc1</smiles> <smiles>Clc1ccc(OCC2COB(O2)c2ccccc2)cc1</smiles> is benzeneboronic acid cyclic [(p-chlorophenoxy)methyl]ethylene ester. It is also related to or classified as aromatic ether , 1,3,2-dioxaborolane , monochlorobenzenes .


The molecule <smiles>C1=NC(C(=O)N1)CCC(=O)O</smiles> is an imidazol-4-one having a 2-carboxyethyl substituent at the 5-position. It has a role as a mouse metabolite. It is an imidazolone and a monocarboxylic acid. It is a conjugate acid of a 5-(2-carboxylatoethyl)-4-oxo-4,5-dihydro-1H-imidazol-5-ide and a 3-(4-oxo-4,5-dihydro-1H-imidazol-5-yl)propanoate(1-).


The molecule <smiles>CSC(=O)[C@H](O)CO</smiles> <smiles>CSC(=O)[C@H](O)CO</smiles> is S-methyl D-thioglycerate.  It is also related to or classified as thioester  . It is also related to or classified as carbohydrate acid ester .


The molecule <smiles>COC(=O)N1CCCC(C1)O</smiles> is a piperidinecarboxylate ester that is the methyl ester of 3-hydroxypiperidine-1-carboxylic acid. It has a role as a metabolite. It is a piperidinecarboxylate ester, a secondary alcohol and a carbamate ester.


The molecule <smiles>CC(C)C[C@@H](C(=O)O)NC(=O)C</smiles> is the N-acetyl derivative of L-leucine. It has a role as a metabolite. It is a N-acetyl-L-amino acid and a L-leucine derivative. It is a conjugate acid of a N-acetyl-L-leucinate. It is an enantiomer of a N-acetyl-D-leucine.


The molecule <smiles>OC(=O)Cc1c[nH]c2ccccc12</smiles> <smiles>OC(=O)Cc1c[nH]c2ccccc12</smiles> is A monocarboxylic acid that is acetic acid in which one of the methyl hydrogens has been replaced by a 1H-indol-3-yl group. It has the role of auxin . It has the role of plant hormone . It has the role of mouse metabolite . It has the role of plant metabolite . It has the role of human metabolite . It is a conjugate acid of indole-3-acetate . It is also related to or classified as indole-3-acetic acids , monocarboxylic acid .


The molecule <smiles>CCCNC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@H]([C@H](CN(C2=O)C)OC)C)C)C</smiles> <smiles>CCCNC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@H]([C@H](CN(C2=O)C)OC)C)C)C</smiles> is 1-[(4S,7R,8R)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-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>C1CN2CC3=CCO[C@H]4CC(=O)N5[C@H]6[C@H]4[C@H]3C[C@H]2[C@@]61C7=CC=CC=C75</smiles> is a monoterpenoid indole alkaloid that is strychnidine bearing a keto substituent at the 10-position. It has a role as an avicide, a glycine receptor antagonist, a cholinergic antagonist, a rodenticide and a neurotransmitter agent. It is a monoterpenoid indole alkaloid and an organic heteroheptacyclic compound. It is a conjugate base of a strychnine(1+). It derives from a hydride of a strychnidine.


The molecule <smiles>C1(=CC=C(C=C1)O)CCCCCCCCCCCCCCCCCCC(=O)[O-]</smiles> <smiles>C1(=CC=C(C=C1)O)CCCCCCCCCCCCCCCCCCC(=O)[O-]</smiles> is A monocarboxylic acid anion that is the conjugate base of 19-(4-hydroxyphenyl)nonadecanoic acid; major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>C/C=C/1\\[C@@H](C(=CO[C@H]1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C(=O)OC)CC(=O)OCCC3=CC(=C(C=C3)O)O</smiles> is a secoiridoid glycoside that is the methyl ester of 3,4-dihydro-2H-pyran-5-carboxylic acid which is substituted at positions 2, 3, and 4 by hydroxy, ethylidene, and carboxymethyl groups, respectively and in which the anomeric hydroxy group at position 2 has been converted into its beta-D-glucoside and the carboxylic acid moiety of the carboxymethyl substituent has been converted to the corresponding 3,4-dihydroxyphenethyl ester (the 2S,3E,4S stereoisomer). The most important phenolic compound present in olive cultivars. It has a role as a plant metabolite, a radical scavenger, an anti-inflammatory agent, an antineoplastic agent, an antihypertensive agent, a NF-kappaB inhibitor, an apoptosis inducer, an antioxidant and a nutraceutical. It is a secoiridoid glycoside, a beta-D-glucoside, a methyl ester, a member of catechols, a diester and a member of pyrans.


The molecule <smiles>CN1C2=C(NC1=O)N=C(NC2=O)N</smiles> is an oxopurine that is guanine with an oxo group at position 8 and a methyl substituent at position 7. It has a role as a metabolite. It is an oxopurine and a member of 2-aminopurines. It derives from a guanine.


The molecule <smiles>C(Oc1c(cc(-c2ccccc2)c2ccc[nH+]c12)-c1ccccc1)c1ccccc1</smiles> <smiles>C(Oc1c(cc(-c2ccccc2)c2ccc[nH+]c12)-c1ccccc1)c1ccccc1</smiles> is 8-benzyloxy-5,7-diphenylquinoline(1+). It is a conjugate acid of 8-benzyloxy-5,7-diphenylquinoline . It is also related to or classified as organic cation .


The molecule <smiles>CC(C)=CCCC(O)(CC(O)=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> <smiles>CC(C)=CCCC(O)(CC(O)=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> is the S-3-hydroxy-3-(4-methylpent-3-en-1-yl)glutaryl derivative of CoA. Its functional parent is coenzyme A . It is a conjugate acid of 3-hydroxy-3-(4-methylpent-3-en-1-yl)glutaryl-CoA(5-) . It is also related to or classified as glutaryl-CoAs  .


The molecule <smiles>CC(C)(O)C(=O)C(O)=O</smiles> <smiles>CC(C)(O)C(=O)C(O)=O</smiles> is 3-hydroxy-3-methyl-2-oxobutanoic acid. It is a conjugate acid of 3-hydroxy-3-methyl-2-oxobutanoate . It is also related to or classified as tertiary alpha-hydroxy ketone  . It is also related to or classified as 2-oxo monocarboxylic acid  .


The molecule <smiles>C1=CC(=CC=C1C(CO)C2=CC=C(C=C2)Cl)Cl</smiles> is a organochlorine compound that is 4,4'-dichlorodiphenylmethane in which one of the methylene hydrogens is replaced by a hydroxymethyl group. It has a role as a xenobiotic metabolite. It is a primary alcohol and a member of monochlorobenzenes. It derives from a 4,4'-dichlorodiphenylmethane.


The molecule <smiles>P([O-])([O-])([O-])=O.P([O-])([O-])([O-])=O.[Mg+2].[Mg+2].[Mg+2]</smiles> <smiles>P([O-])([O-])([O-])=O.P([O-])([O-])([O-])=O.[Mg+2].[Mg+2].[Mg+2]</smiles> is A magnesium salt with C-H bonds. It is also related to or classified as inorganic magnesium salt .


The molecule <smiles>C(CC(=O)C(=O)[O-])CC(=O)[O-]</smiles> is dianion of 2-oxoadipic acid arising from deprotonation of both carboxylic acid groups. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a dicarboxylic acid dianion and an oxo carboxylic acid anion. It is a conjugate base of a 2-oxoadipic acid.


The molecule <smiles>CC(CCC[C@@H](/C=C/[C@H]1[C@H]2C[C@@H]([C@@H]1CCCCCCC(=O)O)OO2)O)O</smiles> is a prostaglandin H that consists of prostaglandin H1 bearing an additional hydroxy substituent at position 19. It has a role as a human xenobiotic metabolite. It is a bridged compound, an olefinic compound, an organic peroxide, an oxylipin, a prostaglandins H and a secondary alcohol. It derives from a prostaglandin H1. It is a conjugate acid of a 19-hydroxyprostaglandin H1(1-).


The molecule <smiles>COC1=CC(=CC(=C1O)OC)CC/C=C/C(=O)CCC2=CC(=C(C=C2)O)OC</smiles> is a diarylheptanoid that is (4E)-hept-4-en-3-one substituted by a 4-hydroxy-3-methoxyphenyl group at position 1 and a 4-hydroxy-3,5-dimethoxyphenyl group at position 7. It has been isolated from the rhizomes of Zingiber officinale. It has a role as a plant metabolite. It is a diarylheptanoid, an enone and a member of guaiacols.


The molecule <smiles>c1ccc(cc1)C#Cc1c2ccccc2c(C#Cc2ccccc2)c2ccccc12</smiles> <smiles>c1ccc(cc1)C#Cc1c2ccccc2c(C#Cc2ccccc2)c2ccccc12</smiles> is 9,10-bis(phenylethynyl)anthracene. It has the role of fluorochrome . It is also related to or classified as benzenes , anthracenes , arylacetylene .


The molecule <smiles>CC(C)(O)C(=O)C([O-])=O</smiles> <smiles>CC(C)(O)C(=O)C([O-])=O</smiles> is 3-hydroxy-3-methyl-2-oxobutanoate. It is also related to or classified as 2-oxo monocarboxylic acid anion  . It is also related to or classified as hydroxy monocarboxylic acid anion .


The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=CC=C3F)C(=O)N(C[C@H]1OC)C)C)CC4CC4</smiles> <smiles>C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=CC=C3F)C(=O)N(C[C@H]1OC)C)C)CC4CC4</smiles> is N-[(5S,6S,9S)-8-(cyclopropylmethyl)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-fluorobenzamide. 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@@H](C(=O)O)O</smiles> is the (S)-enantiomer of 2-hydroxy-4-methylpentanoic acid. Derived from the metabolism of the branched-chain amino acids, it belongs to the 2-hydroxycarboxylic acid group of amino acid metabolites. It is a 2-hydroxy-4-methylvaleric acid and a (2S)-2-hydroxy monocarboxylic acid. It is an enantiomer of a (R)-2-hydroxy-4-methylpentanoic acid.


The molecule <smiles>CC/C=C\\CC(C(/C=C/C=CC=CC=CC(CCCCCC(=O)O)O)O)O</smiles> is a docosanoid that is (14E,19Z)-docosa-8,10,12,14,19-pentaenoic acid carrying three hydroxy substituents at positions 7, 16 and 17. An intermediate of specialised proresolving mediators It has a role as a specialised pro-resolving mediator and a human xenobiotic metabolite. It is a docosanoid and a hydroxy polyunsaturated fatty acid. It is a conjugate acid of a 7,16,17-trihydroxy-(14E,19Z)-docosa-8,10,12,14,19-pentaenoate.


The molecule <smiles>C1=CC=C(C=C1)C(=O)C2=C(C=CC(=C2)OC(=O)C3=CC(=C(C=C3)Br)[N+](=O)[O-])OC(=O)C4=CC(=C(C=C4)Br)[N+](=O)[O-]</smiles> is a member of the class of benzophenones that is benzophenone substituted by (4-bromo-3-nitrobenzoyl)oxy groups at positions 1 and 4. It is a benzoate ester, an organobromine compound, a C-nitro compound and a member of benzophenones.


The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCC[C@H](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)O</smiles> is a 3-hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (3R,7Z,10Z,13Z,16Z)-3-hydroxydocosatetraenoic acid. It is a (R)-3-hydroxyacyl-CoA, a 3-hydroxy fatty acyl-CoA, a long-chain fatty acyl-CoA and an unsaturated fatty acyl-CoA. It is a conjugate acid of a (3R,7Z,10Z,13Z,16Z)-3-hydroxydocosatetraenoyl-CoA(4-).


The molecule <smiles>C=1(C2=CC=CC=C2C3=NN=NN3[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C([O-])=O)O)O)O)OC=5C=CC(=CC5C1Br)CN6C(=NC(=C6C(=O)[O-])Cl)CCCC</smiles> <smiles>C=1(C2=CC=CC=C2C3=NN=NN3[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C([O-])=O)O)O)O)OC=5C=CC(=CC5C1Br)CN6C(=NC(=C6C(=O)[O-])Cl)CCCC</smiles> is zolarsartan-1-N-beta-D-glucuronide(2-). It is also related to or classified as beta-D-glucuronoside(1-)  . It is also related to or classified as carbohydrate acid anion .


The molecule <smiles>[C@]1([C@]2(O[C@@]2(CC=C(C)C)[H])C)([H])[C@H](OC)[C@@H](CC[C@]13CO3)OC(/C=C/C=C/C=C/C=C/C(=O)[O-])=O</smiles> <smiles>[C@]1([C@]2(O[C@@]2(CC=C(C)C)[H])C)([H])[C@H](OC)[C@@H](CC[C@]13CO3)OC(/C=C/C=C/C=C/C=C/C(=O)[O-])=O</smiles> is major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>C(CN)C#N.C(CN)C#N.C(=C/C(=O)O)\\C(=O)O</smiles> is a fumarate salt prepared from beta-aminopropionitrile by reaction of one molecule of fumaric acid for every two molecules of beta-aminopropionitrile. It has a role as an antineoplastic agent, an antirheumatic drug, a collagen cross-linking inhibitor and a plant metabolite. It contains a beta-ammoniopropionitrile.


The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O)NC(=O)C)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO[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[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)O[C@H]8[C@H]([C@@H]([C@@H]([C@@H](O8)C)O)O)O)NC(=O)C)O)O[C@@H]9[C@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O[C@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)C)O)O)O)NC(=O)C)O)O)NC(=O)C)O)O)O</smiles> is an amino oligosaccharide that is a dodecasaccharide derivative in which two alpha-L-fucosyl-(1->2)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl tetrasaccharide chains are linked (1->3) and (1->6) to the mannose residue of a beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-[alpha-L-fucosyl-(1->6)]-N-acetyl-D-glucosamine branched tetrasaccharide. It is an amino oligosaccharide and a glucosamine oligosaccharide.


The molecule <smiles>CC1(CC(C(=O)O1)COS(=O)(=O)C2=CC=C(C=C2)Cl)C</smiles> is a butan-4-olide having a (4-chlorophenylsulfonyloxy)methyl group at the 3-position and two methyl substituents at the 5-position. It is a butan-4-olide, an arenesulfonate ester and a member of monochlorobenzenes.


The molecule <smiles>CSC(=O)[C@H](O)COP(O)(O)=O</smiles> <smiles>CSC(=O)[C@H](O)COP(O)(O)=O</smiles> is the methyl thiolester of 3-phospho-1-thio-D-glyceric acid. It is a conjugate acid of S-methyl 3-O-phosphonato-1-thio-D-glycerate(2-) .   It is also related to or classified as thioester  . It is also related to or classified as carbohydrate acid ester , aldonate ester phosphate .


The molecule <smiles>CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@H](CN([C@H](CO2)C)C(=O)C3CC3)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)C(=O)C3CC3)C)OC)C</smiles> is N-[(5S,6S,9S)-8-[cyclopropyl(oxo)methyl]-5-methoxy-3,6,9-trimethyl-2-oxo-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>[O-]N1CCCCCNC(=O)CCC(=O)N([O-])CCCCCNC(=O)CCC(=O)N([O-])CCCCCNC(=O)CCC1=O</smiles> <smiles>[O-]N1CCCCCNC(=O)CCC(=O)N([O-])CCCCCNC(=O)CCC(=O)N([O-])CCCCCNC(=O)CCC1=O</smiles> is A hydroxamic acid anion resulting from the removal of a proton from each of the hydroxamic acid groups of desferrioxamine E. It has the role of siderophore . It is also related to or classified as hydroxamic acid anion .


The molecule <smiles>CC(O)(CC(O)=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> <smiles>CC(O)(CC(O)=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> 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 3-hydroxy-3-methylglutaric acid. It has the role of Saccharomyces cerevisiae metabolite . Its functional parent is glutaryl-CoA . Its functional parent is 3-hydroxy-3-methylglutaric acid . It is a conjugate acid of 3-hydroxy-3-methylglutaryl-CoA(5-) . It is also related to or classified as 3-hydroxy fatty acyl-CoA  . It is also related to or classified as omega-carboxyacyl-CoA  .


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)C(=O)C3=NC=CN=C3</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)C(=O)C3=NC=CN=C3</smiles> is N-[(4R,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[oxo(2-pyrazinyl)methyl]-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>C[C@@H](C1=NC(=CS1)C2=CC=C(C=C2)C#N)[C@](CN3C=NC=N3)(C4=C(C=C(C=C4)F)F)O</smiles> is a member of the class of triazoles that is 1-butyl-1H-1,2,4-triazole in which the butyl group is substituted at positions 2, 2, and 3 by hydroxy, 2,4-difluorophenyl, and 4-(p-cyanophenyl)-1,3-thiazol-2-yl groups, respectively (the R,R stereoisomer). It exhibits antifungal activity by inhibition of 14alpha demethylase, an enzyme involved in sterol synthesis, resulting in lysis of the fungal cell wall and fungal cell death. (NCIO4) It has a role as an ergosterol biosynthesis inhibitor, an antifungal drug, an EC 1.14.14.154 (sterol 14alpha-demethylase) inhibitor and an antileishmanial agent. It is a member of triazoles, a member of fluorobenzenes, a tertiary alcohol, a member of 1,3-thiazoles and a nitrile.


The molecule <smiles>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)Cc1c[nH]c2ccccc12</smiles> <smiles>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)Cc1c[nH]c2ccccc12</smiles> is an acyl-CoA(4-) that is the tetraanion of indol-3-ylacetyl-CoA, arising from deprotonation of the phosphate and diphosphate OH groups. It is also related to or classified as acyl-CoA(4-)  .


The molecule <smiles>CCN1C(=CC(=O)C(=C1C2=CC=C(C=C2)Cl)C(=O)[O-])C</smiles> is a monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of karetazan. It is a conjugate base of a karetazan.


The molecule <smiles>CC(=O)OCCC(CO)C1=C(C=C2C(=C1[O-])C(=O)C3=C(C2=O)C=C(C=C3O)O)O</smiles> is an organic anion that is the conjugate base of versiconol acetate, obtained by selective deprotonation of the 2-hydroxy group. It is a conjugate base of a versiconol acetate.


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


The molecule <smiles>C1[C@H](N=C(C(C1)(C)C)C(=O)[O-])C(=O)[O-]</smiles> <smiles>C1[C@H](N=C(C(C1)(C)C)C(=O)[O-])C(=O)[O-]</smiles> is major microspecies at pH 7.3. Its functional parent is 2,3,4,5-tetrahydrodipicolinate(2-) . It is also related to or classified as tetrahydropyridine .


The molecule <smiles>C[C@H](CC/C=C(\\C)/CCC=C(C)C)/C=C/[C@@](C)(CC/C=C(\\C)/CCC(C)C(=C)C)C=C</smiles> is a triterpenoid obtained by methylation at position 3 of botryococcene with concomitant double bond migration from position 2 to position 1. It has a role as a metabolite. It derives from a C30 botryococcene.


The molecule <smiles>C1=CC=C2C(=C1)C(=CC=[N+]2[O-])[N+](=O)[O-]</smiles> is a quinoline N-oxide carrying a nitro substituent at position 4. It has a role as a carcinogenic agent. It is a C-nitro compound and a quinoline N-oxide.


The molecule <smiles>O(C1=CC=C(CC=C)C=C1)C(=O)C</smiles> <smiles>O(C1=CC=C(CC=C)C=C1)C(=O)C</smiles> is Chavicol acetate. It is also related to or classified as phenols  . It is also related to or classified as benzoate ester .


The molecule <smiles>C1(=C(NC(=O)NC1=O)O)[O-]</smiles> is a barbiturate anion resulting from deprotonation of the carbon bearing the hydroxy group of dialuric acid. Major microspecies at pH 7.3 It is a conjugate base of a dialuric acid.


The molecule <smiles>C[C@@H]1C[C@@H]([C@@H]([C@@]2([C@]13[C@@H]([C@@H](C[C@@H]2OC(=O)C4=CC=CC=C4)C(O3)(C)C)OC(=O)C5=CC=CC=C5)C)OC(=O)C)OC(=O)C6=CC=CC=C6</smiles> is a dihydroagarofuran sesquiterpenoid that consists of dihydro-beta-agarofuran substituted by an acetoxy group at position 1 and benzoyloxy groups at positions 2, 6 and 9 (the 1beta,2beta,6alpha,9alpha stereoisomers). Isolated from the roots of Celastrus orbiculatus and Microtropis fokienensis and exhibits cytotoxic and antitubercular properties. It has a role as an antineoplastic agent, an antitubercular agent, a NF-kappaB inhibitor and a plant metabolite. It is a benzoate ester, a bridged compound, an acetate ester, a cyclic ether, a dihydroagarofuran sesquiterpenoid and an organic heterotricyclic compound.


The molecule <smiles>C=1C=CC(=C(C1)C2=N[C@](CS2)(C3SC[C@](N3)([C@H](C(C4=N[C@](CS4)(C(O)=O)C)(C)C)O)[H])[H])O</smiles> <smiles>C=1C=CC(=C(C1)C2=N[C@](CS2)(C3SC[C@](N3)([C@H](C(C4=N[C@](CS4)(C(O)=O)C)(C)C)O)[H])[H])O</smiles> is A member of the class of thiazolidines that is (4S)-4-methyl-4,5-dihydro-1,3-thiazole-4-carboxylic acid which is substituted at position 2 by a (1S)-1-hydroxy-1-{(4R)-2-[(4R)-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-thiazol-4-yl]-1,3-thiazolidin-4-yl}-2-methylpropan-2-yl group. A siderophore found in the gram-negative bacterium species, Yersinia enterocolitica and Yersinia pestis. It has the role of siderophore . It has the role of bacterial metabolite . It is a conjugate acid of yersiniabactin(1-) .  It is also related to or classified as phenols  .  It is also related to or classified as secondary alcohol  . It is also related to or classified as monocarboxylic acid , thiazolidines .


The molecule <smiles>CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@H](CN([C@H](CO2)C)C(=O)C3CC3)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)C(=O)C3CC3)C)OC)C</smiles> is N-[(5R,6S,9S)-8-[cyclopropyl(oxo)methyl]-5-methoxy-3,6,9-trimethyl-2-oxo-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>C[C@H](CC[C@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C</smiles> is an ergostanoid that is 5alpha-ergost-7-ene substituted by a beta-hydroxy group at position 3. It has been isolated from the mycelia of Cordyceps sinensis. It has a role as a fungal metabolite. It is a 3beta-hydroxy steroid and an ergostanoid.


The molecule <smiles>[Ca++].[Ca++].[O-][Si]([O-])([O-])[O-]</smiles> <smiles>[Ca++].[Ca++].[O-][Si]([O-])([O-])[O-]</smiles> is an inorganic calcium salt having silicate as the counterion. It has the role of antacid . It has the role of food anticaking agent . It has the role of flame retardant . It is also related to or classified as inorganic calcium salt .


The molecule <smiles>C1[C@@]([C@@H](C2=C(O1)C=C(C=C2)O)O)(CC3=CC=C(C=C3)O)O</smiles> is a homoisoflavonoid that is 3,4-dihydro-2H-1-benzopyran substituted by hydroxy groups at positions 3, 4 and 7 and a (4-hydroxyphenyl)methyl group at position 3 respectively (the 3R,4R-stereoisomer). It has been isolated from Caesalpinia sappan. It has a role as a plant metabolite. It is a homoisoflavonoid and a polyphenol.


The molecule <smiles>C1=CC(=CC(=C1)C(F)(F)F)CCCO</smiles> is an organofluorine compound that is 3-phenylpropan-1-ol bearing a trifluoromethyl group at position 3 on the phenyl ring. It is an organofluorine compound and a member of propan-1-ols.


The molecule <smiles>CC[C@@H]1C(=O)N2CCC[C@H]2C(=O)N([C@H](C(=O)N3CCC(=O)C[C@H]3C(=O)N[C@H](C(=O)O[C@@H]([C@@H](C(=O)N1)NC(=O)C4=C(C=CC=N4)O)C)C5=CC=CC=C5)CC6=CC=C(C=C6)N(C)C)C</smiles> is a cyclodepsipeptide that is (together with pristinamycin IIA) a component of pristinamycin, an oral streptogramin antibiotic produced by Streptomyces pristinaespiralis. Pristinamycin exhibits bactericidal activity against Gram positive organisms including methicillin-resistant Staphylococcus aureus. It has a role as an antibacterial drug, an antimicrobial agent and a bacterial metabolite.


The molecule <smiles>CCCCCCCCCCCCC\C=C\[C@@H](O)[C@@H](N)COP([O-])(=O)OCC[N+](C)(C)C</smiles> <smiles>CCCCCCCCCCCCC\C=C\[C@@H](O)[C@@H](N)COP([O-])(=O)OCC[N+](C)(C)C</smiles> is A phosphosphingolipid consisting of sphingosine having a phosphocholine moiety attached to its primary hydroxyl group. Its functional parent is sphingosine . It is also related to or classified as ammonium betaine , phosphosphingolipid , phosphocholines .


The molecule <smiles>C1=CC(=CC=C1C(F)(F)F)O</smiles> is a member of the class of (trifluoromethyl)benzenes that is p-cresol in which the methyl group is perfluorinated. It is a metabolite of the drug fluoxetine. It has a role as a marine xenobiotic metabolite and a drug metabolite. It is a member of phenols and a member of (trifluoromethyl)benzenes. It derives from a (trifluoromethyl)benzene and a p-cresol.


The molecule <smiles>N[C@@H](CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(O)ncnc12)C(O)=O</smiles> <smiles>N[C@@H](CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(O)ncnc12)C(O)=O</smiles> is l-homocysteine substituted at sulfur by a 5'-deoxyinosin-5'-yl group. It is also related to or classified as homocysteines .


The molecule <smiles>CCCC/C(=N/OS(=O)(=O)O)/S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O</smiles> is an alkylglucosinolic acid that consists of 1-thio-beta-D-glucopyranose attached to a N-(sulfooxy)pentanimidoyl group at the anomeric sulfur. It is a conjugate acid of a butylglucosinolate.


The molecule <smiles>COC1=C(C=CC(=C1)CCC(=O)CC(=O)CCC2=CC(=C(C=C2)O)OC)O</smiles> is a beta-diketone that is curcumin in which both of the double bonds have been reduced to single bonds. It has a role as a metabolite. It is a beta-diketone, a polyphenol and a diarylheptanoid. It derives from a curcumin.


The molecule <smiles>C[S+](CCC(=O)C([O-])=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12</smiles> <smiles>C[S+](CCC(=O)C([O-])=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12</smiles> is A sulfonium betaine that is the conjugate base of S-adenosyl-4-methylthio-2-oxobutanoic acid, arising from deprotonation of the carboxy group. It has the role of Saccharomyces cerevisiae metabolite . Its functional parent is 4-methylthio-2-oxobutanoate . It is also related to or classified as carboxylic acid anion  . It is also related to or classified as sulfonium betaine .


The molecule <smiles>C1=CC(=C(C=C1C(=O)[O-])C2=C3C=CC(=N)C(=C3OC4=C2C=CC(=C4S(=O)(=O)[O-])N)S(=O)(=O)[O-])C(=O)O</smiles> is the anionic form of a fluorescent dye derived from a 3,6-diaminoxanthenium-4,5-disulphate. It has a role as a fluorochrome. It is an organosulfonate oxoanion and a xanthene dye. It derives from a fluorescin.


The molecule <smiles>C1=CC(=C(C=C1C(=O)OC2=CC(=CC(=C2C(=O)O)O)O)O)O</smiles> is the 2-(3,4-dihydroxybenzoyl) derivative of 2,4,6-trihydroxybenzoic acid. A metabolite of quercetin, an abundant flavonoid found in edible vegetables, grains and fruits which is used as an ingredient in supplements, beverages, or foods. It is a dihydroxybenzoic acid and a benzoate ester. It is a conjugate acid of a 2-(3,4-dihydroxybenzoyloxy)-4,6-dihydroxybenzoate.


The molecule <smiles>C1[C@@H]([C@H]([C@@H](O[C@@]1(C(=O)O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=NC3=O)N)O)O)[C@@H]([C@@H](CO)O)O)O)O</smiles> is a CMP-sugar having 3-deoxy-D-glycero-beta-D-galacto-nonulosonic acid as the sugar component. It has a role as a bacterial metabolite. It derives from a 3-deoxy-D-glycero-beta-D-galacto-nonulosonic acid. It is a conjugate acid of a CMP-3-deoxy-D-glycero-beta-D-galacto-nonulosonate(2-).


The molecule <smiles>Sc1ccccn1</smiles> <smiles>Sc1ccccn1</smiles> is pyridine substituted at C-2 by a sulfanyl group. It has the role of allergen . It has the role of fluorescence quencher .  It is also related to or classified as aryl thiol  . It is also related to or classified as pyridines .


The molecule <smiles>ClC(Cl)(CCC[C@H](OC(=O)C=1N=C([C@H](O)COC(=O)C[C@@H](OC(=O)C)[C@@H](NC(=O)CCC)CC(C)C)SC1)[C@@H](C(=O)O[C@H](C=2SC=C(N2)C(=O)OC)C(O)(C)C)C)C</smiles> <smiles>ClC(Cl)(CCC[C@H](OC(=O)C=1N=C([C@H](O)COC(=O)C[C@@H](OC(=O)C)[C@@H](NC(=O)CCC)CC(C)C)SC1)[C@@H](C(=O)O[C@H](C=2SC=C(N2)C(=O)OC)C(O)(C)C)C)C</smiles> is Lyngbyabellin F. Its functional parent is hexacarboxylic acid . It is also related to or classified as organooxygen compound .


The molecule <smiles>O[C@@H]([C@@H](CC(O)=O)C(O)=O)C(O)=O</smiles> <smiles>O[C@@H]([C@@H](CC(O)=O)C(O)=O)C(O)=O</smiles> is the (1S,2R)-stereoisomer of isocitric acid. It is a conjugate acid of L-threo-isocitrate(3-) . It is also related to or classified as isocitric acid  .


The molecule <smiles>C[C@@H]1CN[C@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC(=C3)OC)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=CC(=C3)OC)C(=O)N(C[C@H]1OC)C)C</smiles> is 3-methoxy-N-[(5S,6R,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>CCCCCCCC/C=C\\C[C@@H](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)O</smiles> is an (S)-3-hydroxyacyl-CoA(4-) obtained by deprotonation of phosphate and diphosphate OH groups of (3S,5Z)-3-hydroxytetradec-5-enoyl-CoA; major species at pH 7.3. It is a (S)-3-hydroxyacyl-CoA(4-), a long-chain fatty acyl-CoA(4-), a monounsaturated fatty acyl-CoA(4-) and a long-chain (3S)-hydroxy fatty acyl-CoA(4-). It is a conjugate base of a (3S,5Z)-3-hydroxytetradec-5-enoyl-CoA.


The molecule <smiles>CC(=O)[C@@H](C(=O)[O-])N</smiles> is a 3-oxo monocarboxylic acid anion and a L-alpha-amino acid anion. It derives from a butyrate. It is a conjugate base of a L-2-amino-3-oxobutanoic acid and a L-2-amino-3-oxobutanoic acid zwitterion.


The molecule <smiles>CC(C)CCCCC(=O)C1=C(COC1=O)COP(=O)(O)O</smiles> is a butenolide that is (5-oxo-2,5-dihydrofuran-3-yl)methyl phosphate carrying an additional 6-methylheptanoyl substituent at position 4. It has a role as a bacterial metabolite. It is an enone, a butenolide and a monoalkyl phosphate. It is a conjugate acid of a [4-(6-methylheptanoyl)-5-oxo-2,5-dihydrofuran-3-yl]methyl phosphate(2-).


The molecule <smiles>[O-]C(=O)CCCC[C@@H](S)CCS</smiles> <smiles>[O-]C(=O)CCCC[C@@H](S)CCS</smiles> is A dihydrolipoate that is the conjugate base of (R)-dihydrolipoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as dihydrolipoate  .


The molecule <smiles>C(CC[C@@H](C(N1[C@@H](CCC1)C(=O)N[C@@H]([C@H](CC)C)C(O)=O)=O)NC([C@H](C(C)C)NC([C@H](CC2=CC=CC=C2)NC(=O)[C@H]3N(CCC3)C([C@H](CC4=CC=C(C=C4)O)N)=O)=O)=O)(=O)O</smiles> <smiles>C(CC[C@@H](C(N1[C@@H](CCC1)C(=O)N[C@@H]([C@H](CC)C)C(O)=O)=O)NC([C@H](C(C)C)NC([C@H](CC2=CC=CC=C2)NC(=O)[C@H]3N(CCC3)C([C@H](CC4=CC=C(C=C4)O)N)=O)=O)=O)(=O)O</smiles> is A seven amino acid oligopeptide fragment of the human milk protein, beta-casein. It is an inhibitor of pancreatic elastase, 5-HT2-serotonin receptors, mu-opioid receptors and delta-opioid receptors. It has the role of EC 3.4.21.36 (pancreatic elastase) inhibitor . It has the role of serotonergic antagonist . It has the role of mu-opioid receptor antagonist . It has the role of delta-opioid receptor antagonist . It has the role of human metabolite . It is a conjugate acid of beta-casomorphin-7 (human)(1-) . It is also related to or classified as oligopeptide  .


The molecule <smiles>CC(O)(CC([O-])=O)CC([O-])=O</smiles> <smiles>CC(O)(CC([O-])=O)CC([O-])=O</smiles> is A dicarboxylic acid dianion that results from the removal of a proton from both of the carboxylic acid groups of 3-hydroxy-3-methylglutaric acid. It has the role of plant metabolite . It has the role of human metabolite . Its functional parent is glutarate(2-) . It is also related to or classified as 3-hydroxydicarboxylate(2-)  . It is also related to or classified as dicarboxylic acid dianion  .


The molecule <smiles>CCC([O-])=O</smiles> <smiles>CCC([O-])=O</smiles> is the conjugate base of propionic acid; a key precursor in lipid biosynthesis. It has the role of human metabolite . It is also related to or classified as fatty acid anion 3:0  .


The molecule <smiles>CCCNC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@H](CN([C@@H](CO2)C)CC3=CN=CC=C3)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)CC3=CN=CC=C3)C)OC)C</smiles> is 1-[(5R,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(3-pyridinylmethyl)-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>CCCCCCCCCCCCCCCC(=O)NCCOP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC</smiles> is an N-acylphosphatidylethanolamine in which the N-acyl group is specified as hexadecanoyl while the phosphatidyl acyl groups at position 1 and 2 are specified as hexadecanoyl and (9Z,12Z-octadecadienoyl) respectively. It derives from a hexadecanoic acid and a linoleic acid. It is a conjugate acid of a N,1-dipalmitoyl-2-linoleoyl-sn-glycero-3-phosphoethanolamine(1-).


The molecule <smiles>O(C=1C=C(CC=C)C=CC1OC(=O)C)C(=O)C</smiles> <smiles>O(C=1C=C(CC=C)C=CC1OC(=O)C)C(=O)C</smiles> is 4-Allyl-1,2-diacetoxybenzene. It is also related to or classified as phenols  . It is also related to or classified as benzoate ester .


The molecule <smiles>C[C@H]1[C@@H](C[C@H]2[C@H]([C@@H]1O)C=C[C@@H]3[C@@]2(C(=O)[C@]4([C@@H](C3)/C=C/C=C/C=C/C(=O)O)C(=O)[C@H](OC4=O)CSC[C@H](C(=O)O)NC(=O)C)C)OC(=O)C</smiles> is an organic heterotetracyclic compound isolated from the bacterial strain Streptomyces lucensis MA7349 and has been shown to exhibit antibacterial activity. It has a role as an antimicrobial agent, an antibacterial agent and a bacterial metabolite. It is an organic heterotetracyclic compound, an oxaspiro compound, a dicarboxylic acid, an acetate ester, a ketolactone, a member of acetamides and an organic sulfide.


The molecule <smiles>CCCCCCCC/C=C\\CCC/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</smiles> is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2E,7Z)-hexadecadienoic acid. It is a long-chain fatty acyl-CoA and an unsaturated fatty acyl-CoA. It is a conjugate acid of a (2E,7Z)-hexadecadienoyl-CoA(4-).


The molecule <smiles>CCCCCCCCCCCCCCCC/C=C\\OC[C@H](COP(=O)(O)OCCNC(=O)CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC)O</smiles> is a 1-[(Z)-alk-1-enyl]-sn-glycero-3-phospho-(N-acyl)ethanolamine in which the alk-1-enyl and N-acyl groups are specified as 1Z-octadecenyl and arachidonoyl respectively. It derives from an arachidonic acid. It is a conjugate acid of a 1-(1Z-octadecenyl)-sn-glycero-3-phospho-(N-arachidonoyl)ethanolamine(1-).


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)C(=O)CC3CC3</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)C(=O)CC3CC3</smiles> is N-[(4S,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]acetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>ON1CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC1=O</smiles> <smiles>ON1CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC1=O</smiles> is A cyclic hydroxamic acid siderophore that is produced by several bacterial species and exhibits antitumour activity. It has the role of siderophore . It has the role of antineoplastic agent . It has the role of marine metabolite . It has the role of bacterial metabolite . It is a conjugate acid of desferrioxamine E(3-) .   It is also related to or classified as macrocycle  . It is also related to or classified as cyclic hydroxamic acid , cyclic desferrioxamine .


The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC(=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 unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (6Z,9Z,12Z,15Z)-octadecatetraenoic acid. It is a member of the n-3 PUFA and is the product of alpha-linolenic acid metabolism. It has a role as a mouse metabolite. It is a long-chain fatty acyl-CoA, an unsaturated fatty acyl-CoA and a stearidonoyl bioconjugate. It derives from an all-cis-octadeca-6,9,12,15-tetraenoic acid. It is a conjugate acid of a (6Z,9Z,12Z,15Z)-octadecatetraenoyl-CoA(4-).


The molecule <smiles>C[C@@H]1CC2=CC(=O)CC[C@@H]2[C@@H]3[C@@H]1[C@@H]4CC[C@]([C@]4(CC3)C)(C)O</smiles> is an androgen that is nalandrone carrying two methyl substituents at positions 7alpha and 17. It has a role as an anabolic agent and an androgen. It is a 17beta-hydroxy steroid and a 3-oxo-Delta(4) steroid. It derives from a hydride of an estrane.


The molecule <smiles>CS(=O)(=O)O.CS(=O)(=O)O.C=CCNC1=NC(=NC(=N1)N2CCN(CC2)C(C3=CC=C(C=C3)F)C4=CC=C(C=C4)F)NCC=C</smiles> is the dimethanesulfonate salt of almitrine. It has a role as a central nervous system stimulant. It contains an almitrine.


The molecule <smiles>OC(=O)c1ccc2ccccc2n1</smiles> <smiles>OC(=O)c1ccc2ccccc2n1</smiles> is A quinolinemonocarboxylic acid having the carboxy group at the 2-position. It has the role of Saccharomyces cerevisiae metabolite . It has the role of human metabolite . It is a conjugate acid of quinaldate . It is also related to or classified as quinolinemonocarboxylic acid .


The molecule <smiles>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)CCCC(O)=O</smiles> <smiles>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)CCCC(O)=O</smiles> is an omega-carboxyacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with one of the carboxy groups of glutaric acid. It has the role of mouse metabolite . Its functional parent is coenzyme A . It is a conjugate acid of glutaryl-CoA(5-) . It is also related to or classified as glutaryl-CoAs  .


The molecule <smiles>C1CCN(CC1)CCNC(=O)C[C@H]2C=C[C@@H]([C@@H](O2)CO)NC(=O)C3=CN=CC=C3</smiles> <smiles>C1CCN(CC1)CCNC(=O)C[C@H]2C=C[C@@H]([C@@H](O2)CO)NC(=O)C3=CN=CC=C3</smiles> is N-[(2R,3S,6S)-2-(hydroxymethyl)-6-[2-oxo-2-[2-(1-piperidinyl)ethylamino]ethyl]-3,6-dihydro-2H-pyran-3-yl]-3-pyridinecarboxamide. Its functional parent is nicotinamide . It is also related to or classified as pyridinecarboxamide .


The molecule <smiles>C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)CCl)O)C)O)Cl)C</smiles> is an 11beta-hydroxy steroid, a 17alpha-hydroxy steroid, a 20-oxo steroid, a 3-oxo-Delta(1),Delta(4)-steroid, a chlorinated steroid and a tertiary alpha-hydroxy ketone. It has a role as an anti-inflammatory drug, a dermatologic drug, a vasoconstrictor agent and an anti-allergic agent. It derives from a Delta(1)-progesterone.


The molecule <smiles>CC(CN1CCN(CCN(CCN(CC1)CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])O.[Gd+3]</smiles> is a non-ionic gadolinium chelate having a macrocyclic tetraamine framework. It is used as a paramagnetic contrast agent in magnetic resonance imaging (MRI). It has a role as a MRI contrast agent.


The molecule <smiles>CC(CCC(=O)[O-])C(=O)[O-]</smiles> is a dicarboxylic acid dianion obtained by deprotonation of the carboxy groups of 2-methylglutaric acid. It has a role as a mammalian metabolite. It is a conjugate base of a 2-methylglutaric acid.


The molecule <smiles>[H]C(=O)SC[C@H](NC(C)=O)C(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O</smiles> <smiles>[H]C(=O)SC[C@H](NC(C)=O)C(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O</smiles> is S-formylmycothiol. Its functional parent is mycothiol . It is also related to or classified as 2-deoxy-alpha-D-glucoside  .


The molecule <smiles>[H][C@@]1(CC[C@@]2(O)C3=CC(=O)[C@]4([H])C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)[C@H](O)CCC(C)(C)O</smiles> <smiles>[H][C@@]1(CC[C@@]2(O)C3=CC(=O)[C@]4([H])C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)[C@H](O)CCC(C)(C)O</smiles> is A 3beta-hydroxy steroid that is 5beta-cholestane containing a double bond between positions 7 and 8, and substituted by an oxo group at position 6 and by hydroxy groups at the 3beta, 14alpha, 22 pro-R and 25 positions. Its functional parent is ecdysone . It is a conjugate acid of 2-deoxyecdysone 22-phosphate(2-) . It is also related to or classified as 3beta-hydroxy steroid  .     It is also related to or classified as enone  . It is also related to or classified as 14alpha-hydroxy steroid , 22-hydroxy steroid , 25-hydroxy steroid , 6-oxo steroid .


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(CC([O-])=O)(C)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(CC([O-])=O)(C)O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> is an acyl-CoA oxoanion that results from the removal of all five protons from the phosphate and carboxylic acid groups of 3-hydroxy-3-methylglutaryl-CoA. It is also related to or classified as acyl-CoA oxoanion .


The molecule <smiles>CC1=C(C=C(C=C1[N+](=O)[O-])NO)NO</smiles> is a member of the class of nitrotoluenes that is ortho-nitrotoluene bearing two additional hydroxylamino substituents located at the two positions meta to the nitro group. It has a role as a xenobiotic metabolite. It is a nitrotoluene and a member of hydroxylamines.


The molecule <smiles>O=C1C2=C(OC([C@H]1O)(C)C)C=3C(=O)[C@@H]4[C@H](C)[C@H](C3C(=C2)CC=C(C)C)C4</smiles> <smiles>O=C1C2=C(OC([C@H]1O)(C)C)C=3C(=O)[C@@H]4[C@H](C)[C@H](C3C(=C2)CC=C(C)C)C4</smiles> is Aintennol E. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](O)[C@H](NC(C)=O)[C@@H](O)[C@@H]2O[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]6O[C@H](CO)[C@@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8NC(C)=O)[C@H]7O)[C@H](O)[C@H]6NC(C)=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](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]6O[C@H](CO)[C@@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8NC(C)=O)[C@H]7O)[C@H](O)[C@H]6NC(C)=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](O)[C@H](O)[C@@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](O)[C@H](NC(C)=O)[C@@H](O)[C@@H]2O[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]6O[C@H](CO)[C@@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8NC(C)=O)[C@H]7O)[C@H](O)[C@H]6NC(C)=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](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]6O[C@H](CO)[C@@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8NC(C)=O)[C@H]7O)[C@H](O)[C@H]6NC(C)=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](O)[C@H](O)[C@@H]1O</smiles> is A branched amino oligosaccharide that is a hexadecasaccharide derivative consisting of 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 two N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl linear hexasaccharide units [linked (1->3) and (1->6)], while to the N-acetyl-beta-D-glucosamine residue at the reducing end is linked (1->6) an alpha-L-fucose residue. It is also related to or classified as glucosamine oligosaccharide , amino oligosaccharide , carbohydrates and carbohydrate derivatives .


The molecule <smiles>C1CCC2=C(C1)C=CC(=C2)O</smiles> is a member of the class tetralins that is 1,2,3,4-tetrahydronaphthalene which is substituted at position 6 by a hydroxy group.


The molecule <smiles>C1=CC=C(C=C1)CC(=O)NCC(=O)[O-]</smiles> is a monocarboxylic acid anion obtained by removal of a proton from the carboxylic acid group of phenylacetylglycine. The major species of phenylacetylglycine at pH 7.3. It has a role as a human metabolite and a mouse metabolite. It is a conjugate base of a phenylacetylglycine.


The molecule <smiles>C=1(C2=CC=CC=C2C=3N=NN(N3)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C([O-])=O)O)O)O)OC=5C=CC(=CC5C1Br)CN6C(=NC(=C6C(=O)[O-])Cl)CCCC</smiles> <smiles>C=1(C2=CC=CC=C2C=3N=NN(N3)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C([O-])=O)O)O)O)OC=5C=CC(=CC5C1Br)CN6C(=NC(=C6C(=O)[O-])Cl)CCCC</smiles> is zolarsartan-2-N-beta-D-glucuronide(2-). It is also related to or classified as beta-D-glucuronoside(1-)  . It is also related to or classified as carbohydrate acid anion .


The molecule <smiles>CCCCCCCCCCCCCCCCC(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)O</smiles> is a hydroxy fatty-acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-hydroxystearic acid. It is a hydroxy fatty acyl-CoA, a long-chain fatty acyl-CoA and an 11,12-saturated fatty acyl-CoA. It derives from a 2-hydroxyoctadecanoic acid. It is a conjugate acid of a 2-hydroxystearoyl-CoA(4-).