The molecule <smiles>OC[C@H]1O[C@@H](Oc2ccc(cc2)C([O-])=O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1O[C@@H](Oc2ccc(cc2)C([O-])=O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A benzoate resulting from the removal of a proton from the carboxylic acid group of 4-(beta-D-glucosyloxy)benzoic acid. It is also related to or classified as benzoates .


The molecule <smiles>COc1c(C)c2O[C@@H](CC(=O)c2c(O)c1C=O)c1ccccc1</smiles> <smiles>COc1c(C)c2O[C@@H](CC(=O)c2c(O)c1C=O)c1ccccc1</smiles> is A monohydroxyflavanone that is (2S)-flavanone substituted by a hydroxy group at position 5, a methoxy group at position 7, a methyl group at position 8 and a formyl group at position 6. Isolated from the buds of Cleistocalyx operculatus, it has been shown to exhibit inhibitory effects on the viral neuraminidases from two influenza viral strains, H1N1 and H9N2. It has the role of EC 3.2.1.18 (exo-alpha-sialidase) inhibitor . It has the role of plant metabolite . Its functional parent is (2S)-flavanone . It is also related to or classified as aldehyde  . It is also related to or classified as monomethoxyflavanone , monohydroxyflavanone .


The molecule <smiles>CSCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC1CCCCC1)NC(C)=O)C(=O)N1CC[C@@H]([C@H]1C(=O)N[C@@H](CO)c1nc(co1)C(=O)N(C)C)c1ccccc1</smiles> <smiles>CSCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC1CCCCC1)NC(C)=O)C(=O)N1CC[C@@H]([C@H]1C(=O)N[C@@H](CO)c1nc(co1)C(=O)N(C)C)c1ccccc1</smiles> is A synthetic six-membered oligopeptide comprising Ac-Cha, Arg, Tic, Met, betaPhPro and [S(oxaz)L]-NMe2 residues coupled in sequence. It is also related to or classified as oligopeptide  .


The molecule <smiles>[H]C(=O)\C=C(C[C@H](N)C(O)=O)/C=C(/O)C(O)=O</smiles> <smiles>[H]C(=O)\C=C(C[C@H](N)C(O)=O)/C=C(/O)C(O)=O</smiles> is 4-(L-alanin-3-yl)-2-hydroxy-cis,cis-muconate 6-semialdehyde. It is a conjugate acid of 4-(L-alanin-3-yl)-2-hydroxy-cis,cis-muconate 6-semialdehyde(1-) . It is also related to or classified as (L-alanin-3-yl)-2-hydroxy-cis,cis-muconate 6-semialdehyde .


The molecule <smiles>N[C@@H](CSC(C#N)c1c[nH]c2ccccc12)C(O)=O</smiles> <smiles>N[C@@H](CSC(C#N)c1c[nH]c2ccccc12)C(O)=O</smiles> is an S-conjugate that is the S-cyano(1H-indol-3-yl)methyl derivative of L-cysteine. It has the role of plant metabolite . Its functional parent is indole-3-acetonitrile . It is also related to or classified as nitrile  . It is also related to or classified as indoles , L-cysteine thioether , S-conjugate .


The molecule <smiles>C1CN(CCN1CCCC2=CC=CC=C2)CCOC(C3=CC=C(C=C3)F)C4=CC=C(C=C4)F.Cl.Cl</smiles> is a hydrochloride salt that is obtained by reaction of vanoxerine with two equivalents of hydrogen chloride. Potent, competitive inhibitor of dopamine uptake (Ki = 1 nM for inhibition of striatal dopamine uptake). Has > 100-fold lower affinity for the noradrenalin and 5-HT uptake carriers. Also a potent sigma ligand (IC50 = 48 nM). Centrally active following systemic administration. It has a role as a dopamine uptake inhibitor. It contains a vanoxerine(2+).


The molecule <smiles>S(=O)(=O)(CC1=NC=CC(OC)=C1OC)C=2NC3=C(N2)C=CC(OC(F)F)=C3</smiles> <smiles>S(=O)(=O)(CC1=NC=CC(OC)=C1OC)C=2NC3=C(N2)C=CC(OC(F)F)=C3</smiles> is 1H-Benzimidazole, 5-(difluoromethoxy)-2-[[(3,4-dimethoxy-2-pyridinyl)methyl]sulfonyl]-. It is also related to or classified as sulfoxide  . It is also related to or classified as benzimidazoles .


The molecule <smiles>C[N+]1(C[C@@H](C[C@H]1C(=O)[O-])O)C</smiles> is an amino-acid betaine that is trans-4-hydroxy-L-proline zwitterion in which both of the hydrogens attached to the nitrogen have been replaced by methyl groups. It has a role as a plant metabolite. It is an amino-acid betaine, a secondary alcohol and a pyrrolidine alkaloid. It derives from a trans-4-hydroxy-L-proline zwitterion.


The molecule <smiles>COc1cc(O)c(C)c(O)c1C(=O)\C=C\c1ccccc1</smiles> <smiles>COc1cc(O)c(C)c(O)c1C(=O)\C=C\c1ccccc1</smiles> is A member of the class of chalcones that is trans-chalcone substituted by a methyl group at position 3', hydroxy groups at positions 2' and 4' and a methoxy group at position 6'. Isolated from the buds of Cleistocalyx operculatus, it has been shown to exhibit inhibitory effects on the viral neuraminidases from two influenza viral strains, H1N1 and H9N2. It has the role of EC 3.2.1.18 (exo-alpha-sialidase) inhibitor . It has the role of plant metabolite . Its functional parent is trans-chalcone . It is also related to or classified as chalcones  . It is also related to or classified as monomethoxybenzene , resorcinols .


The molecule <smiles>CSCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC1CCCCC1)NC(C)=O)C(=O)N1CC[C@@H]([C@H]1C(N)=O)c1ccccc1</smiles> <smiles>CSCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC1CCCCC1)NC(C)=O)C(=O)N1CC[C@@H]([C@H]1C(N)=O)c1ccccc1</smiles> is A synthetic pentapeptide comprising Ac-Cha, Arg, Tic, Met and betaPhPro-NH2 residues coupled in sequence. It is also related to or classified as pentapeptide .


The molecule <smiles>[H][C@]12SCC(C)=C(N1C(=O)[C@H]2N)C(O)=O</smiles> <smiles>[H][C@]12SCC(C)=C(N1C(=O)[C@H]2N)C(O)=O</smiles> is A cephem monocarboxylic acid derivative having a structure based on cephalosporanic acid, deacetoxylated and carrying a 7beta-amino group. Its functional parent is cephalosporanic acid . It is also related to or classified as cephalosporin  . It is also related to or classified as monocarboxylic acid .


The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCCCCC(=O)O</smiles> is an omega-3 fatty acid that is tetratriacontahexaenoic acid having six double bonds located at positions 16, 19, 22, 25 ,28 and 31 (the 16Z,19Z,22Z,25Z,28Z,31Z-isomer). It is an omega-3 fatty acid, a tetratriacontahexaenoic acid and an ultra-long-chain fatty acid. It is a conjugate acid of a (16Z,19Z,22Z,25Z,28Z,31Z)-tetratriacontahexaenoate.


The molecule <smiles>C([C@@H]1[C@H]([C@H](C(O1)O)O)O)OP(=O)(O)O</smiles> is the furanose form of D-ribose 5-phosphate. It derives from a D-ribofuranose. It is a conjugate acid of a D-ribofuranose 5-phosphate(2-).


The molecule <smiles>NCC[C@H](N)C([O-])=O</smiles> <smiles>NCC[C@H](N)C([O-])=O</smiles> is an L-alpha-amino-acid anion that is the conjugate base of L-2,4-diaminobutyric acid, arising from deprotonation of the carboxy group. Its functional parent is butyrate . It is also related to or classified as L-alpha-amino acid anion  .


The molecule <smiles>CCCC(=O)OC[C@@H]1[C@H]([C@@H]([C@H](C(O1)O)NC(=O)C)O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)ON2C(=O)C3C4CC(C3C2=O)C=C4)C(=O)N)O</smiles> is a glycopeptide obtained by formal condensation of the carboxy group of 6-O-butyrylated muramyl dipeptide with the hydroxy group of N-hydroxy-5-norbornene-2,3-dicarboxylmide. It has a role as a hapten. It is a glycopeptide and a butyrate ester.


The molecule <smiles>C([C@H]([C@H]1[C@@H]([C@H](C(=O)O1)O)O)O)O</smiles> is a galactonolactone derived from D-galactonic acid. It has a role as a human metabolite. It derives from a D-galactonic acid.


The molecule <smiles>COc1c(C)c(O)c(C)c(O)c1C(=O)\C=C\c1ccccc1</smiles> <smiles>COc1c(C)c(O)c(C)c(O)c1C(=O)\C=C\c1ccccc1</smiles> is A member of the class of chalcones that is trans-chalcone substituted by hydroxy groups at positions 2' and 4', a methoxy group at position 6' and methyl groups at positions 3' and 5'. Isolated from the buds of Cleistocalyx operculatus, it has been shown to exhibit inhibitory effects on the viral neuraminidases from two influenza viral strains, H1N1 and H9N2. It has the role of EC 3.2.1.18 (exo-alpha-sialidase) inhibitor . It has the role of plant metabolite . Its functional parent is trans-chalcone . It is also related to or classified as chalcones  . It is also related to or classified as monomethoxybenzene , resorcinols .


The molecule <smiles>CSCC[C@H](NC(=O)[C@H]1N(Cc2ccccc12)C(=O)[C@@H](NC(=O)[C@H](CC1CCCCC1)NC(C)=O)C1CCN(CC1)C(N)=N)C(N)=O</smiles> <smiles>CSCC[C@H](NC(=O)[C@H]1N(Cc2ccccc12)C(=O)[C@@H](NC(=O)[C@H](CC1CCCCC1)NC(C)=O)C1CCN(CC1)C(N)=N)C(N)=O</smiles> is A synthetic tetrapeptide comprising Ac-Cha, Cpg, Disc and Met-NH2 residues coupled in sequence. It is also related to or classified as tetrapeptide  .


The molecule <smiles>[NH3+][C@@H](CCC(=O)N[C@@H](CSC(C#N)c1c[nH]c2ccccc12)C(=O)NCC([O-])=O)C([O-])=O</smiles> <smiles>[NH3+][C@@H](CCC(=O)N[C@@H](CSC(C#N)c1c[nH]c2ccccc12)C(=O)NCC([O-])=O)C([O-])=O</smiles> is A peptide anion obtained by deprotonation of the carboxy groups and protonation of the free amino group of gammaGluCys(IAN)Glu. It is also related to or classified as peptide anion .


The molecule <smiles>O(C1=C(OC)C=CC(O)=C1O)C</smiles> <smiles>O(C1=C(OC)C=CC(O)=C1O)C</smiles> is 3,4-dimethoxybenzene-1,2-diol. It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .


The molecule <smiles>CC1=NN(C(=C1C(=O)C2=C(C=C(C=C2)Cl)Cl)OCC(=O)C3=CC=CC=C3)C</smiles> is a member of the class of pyrazoles that is 1,3-dimethylpyrazole which is substituted at positions 4 and 5 by 2,4-dichlorobenzoyl and 2-oxo-2-phenylethoxy groups, respectively. A pro-herbicide (for the corresponding 5-hydroxypyrazole), it is used as a pre- or post-emergence herbicide for the control of annual and perennial weeds in rice. It has a role as a proherbicide, an agrochemical and a carotenoid biosynthesis inhibitor. It is a member of acetophenones, a member of pyrazoles and a dichlorobenzene.


The molecule <smiles>OC(=O)CNC(=O)CCCP(O)(=O)Oc1ccc(cc1)[N+]([O-])=O</smiles> <smiles>OC(=O)CNC(=O)CCCP(O)(=O)Oc1ccc(cc1)[N+]([O-])=O</smiles> is A C-nitro compound that is the N-(p-nitrophenylphosphobutyryl) derivative of glycine; a cognate transition state analogue of the esterase-like catalytic antibody D2.3. It has the role of epitope . It is also related to or classified as N-acylglycine  . It is also related to or classified as C-nitro compound , phosphonic ester .


The molecule <smiles>CC1=C2C(=C(C=C1O)O)C(=O)C[C@H](O2)C3=CC=CC=C3O</smiles> is a trihydroxyflavanone that is (2S)-flavanone substituted by hydroxy groups at positions 5, 7 and 2' and a methyl group at position 8. Isolated from Pisonia aculeata, it exhibits antitubercular activity. It has a role as an antitubercular agent and a plant metabolite. It derives from a (2S)-flavanone.


The molecule <smiles>[Na+].COc1ccnc(CS(=O)c2nc3cc(OC(F)F)ccc3[n-]2)c1OC</smiles> <smiles>[Na+].COc1ccnc(CS(=O)c2nc3cc(OC(F)F)ccc3[n-]2)c1OC</smiles> is pantoprazole sodium. It has the role of EC 3.6.3.10 (H(+)/K(+)-exchanging ATPase) inhibitor . It has the role of anti-ulcer drug . It is also related to or classified as organic sodium salt .


The molecule <smiles>COc1c(C)c(O)c2C(=O)C[C@H](Oc2c1C)c1ccccc1</smiles> <smiles>COc1c(C)c(O)c2C(=O)C[C@H](Oc2c1C)c1ccccc1</smiles> is A monohydroxyflavanone that is (2S)-flavanone substituted by a hydroxy group at position 5, a methoxy group at position 7 and methyl groups at positions 6 and 8. It has been isolated from the buds of Cleistocalyx operculatus. It has the role of plant metabolite . Its functional parent is (2S)-flavanone . It is also related to or classified as monomethoxyflavanone , monohydroxyflavanone .


The molecule <smiles>[H][C@]12CC[C@@H](C)[C@@H]3CC[C@@](C)(CC1(C)C)[C@]23O</smiles> <smiles>[H][C@]12CC[C@@H](C)[C@@H]3CC[C@@](C)(CC1(C)C)[C@]23O</smiles> is A sesquiterpenoid consisting of a tricyclic carbon skeleton functionalised by a tertiary hydroxy group.  It is also related to or classified as tertiary alcohol  . It is also related to or classified as sesquiterpenoid , organic tricyclic compound .


The molecule <smiles>N[C@@H](CCC(=O)N[C@@H](CSC(C#N)c1c[nH]c2ccccc12)C(=O)NCC(O)=O)C(O)=O</smiles> <smiles>N[C@@H](CCC(=O)N[C@@H](CSC(C#N)c1c[nH]c2ccccc12)C(=O)NCC(O)=O)C(O)=O</smiles> is A glutathione conjugate that is the S-cyano(indol-3-yl)methyl derivative of glutathione. It has the role of metabolite . Its functional parent is indole-3-acetonitrile . It is a conjugate acid of gammaGluCys(IAN)Gly(1-) . It is also related to or classified as nitrile  . It is also related to or classified as glutathione conjugate , indoles .


The molecule <smiles>CC1=NN=C(C(=O)N1N)C2=CC=CC=C2</smiles> is a member of the class of 1,2,4-triazines that is 1,2,4-triazin-5(4H)-one substituted by an amino group at position 4, a methyl group at position 3 and a phenyl group at position 6. It has a role as an environmental contaminant, a xenobiotic and a herbicide.


The molecule <smiles>CC(=O)N[C@@H](CCCC(=O)C(O)=O)C(O)=O</smiles> <smiles>CC(=O)N[C@@H](CCCC(=O)C(O)=O)C(O)=O</smiles> is (S)-2-acetamido-6-oxopimelic acid. Its functional parent is (S)-2-amino-6-oxopimelic acid . It is a conjugate acid of (S)-2-acetamido-6-oxopimelate(2-) . It is also related to or classified as dicarboxylic fatty acid , oxo dicarboxylic acid , N-acyl-amino acid .


The molecule <smiles>CCCCCCCC(=O)OC[C@H](COP(O)(O)=O)OC(=O)CCCCCCC</smiles> <smiles>CCCCCCCC(=O)OC[C@H](COP(O)(O)=O)OC(=O)CCCCCCC</smiles> is A 1,2-diacyl-sn-glycero-3-phosphate in which the acyl groups at positions 1 and 2 are specified as octanoyl. It is a conjugate acid of 1,2-dioctanoyl-sn-glycero-3-phosphate(2-) . It is also related to or classified as 1,2-diacyl-sn-glycerol 3-phosphate  . It is also related to or classified as octanoate ester  .


The molecule <smiles>C[C@]12CCC3=C([C@@]1(CC[C@@H]2[C@@H](CC[C@@H](C(C)(C)O)O)C(=O)O)C)CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C</smiles> is a tetracyclic triterpenoid that is lanost-8-ene substituted by hydroxy groups at positions 24 and 25 , a carboxylic acid at position 21 and an oxo grouo at position 3 (the 24S stereoisomer). Isolated from the fruit bodies of Fomitopsis pinicola, it exhibits antiinflammatory activity against cylooxygenase-1 (COX-1) and cylooxygenase-2 (COX-2). It has a role as a metabolite, a cyclooxygenase 1 inhibitor and a cyclooxygenase 2 inhibitor. It is a tetracyclic triterpenoid, an oxo monocarboxylic acid and a diol. It derives from a hydride of a lanostane.


The molecule <smiles>CC(=O)[C@H](N)C([O-])=O</smiles> <smiles>CC(=O)[C@H](N)C([O-])=O</smiles> is L-2-amino-3-oxobutanoate. Its functional parent is butyrate . It is also related to or classified as 3-oxo monocarboxylic acid anion  . It is also related to or classified as L-alpha-amino acid anion  .


The molecule <smiles>CCNc1nc(O)nc(NC(C)C)n1</smiles> <smiles>CCNc1nc(O)nc(NC(C)C)n1</smiles> is A monohydroxy-1,3,5-triazine that is  atrazine in which the chloro group has been replaced by a hydroxy group. It has the role of human xenobiotic metabolite . It has the role of marine xenobiotic metabolite . Its functional parent is atrazine . It is also related to or classified as diamino-1,3,5-triazine , monohydroxy-1,3,5-triazine .


The molecule <smiles>COc1c(C)c(O)c(C)c2oc(cc(=O)c12)-c1ccccc1</smiles> <smiles>COc1c(C)c(O)c(C)c2oc(cc(=O)c12)-c1ccccc1</smiles> is A monohydroxyflavone that is flavone substituted by a hydroxy group at position 7, a methoxy group at position 5 and methyl groups at positions 6 and 8. Isolated from the buds of Cleistocalyx operculatus, it has been shown to exhibit inhibitory effects on the viral neuraminidases from two influenza viral strains, H1N1 and H9N2. It has the role of EC 3.2.1.18 (exo-alpha-sialidase) inhibitor . It has the role of plant metabolite . Its functional parent is flavone . It is also related to or classified as monomethoxyflavone  . It is also related to or classified as monohydroxyflavone .


The molecule <smiles>CSCC[C@H](NC(=O)[C@H]1N(Cc2ccccc12)C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC1CCCCC1)NC(C)=O)C(N)=O</smiles> <smiles>CSCC[C@H](NC(=O)[C@H]1N(Cc2ccccc12)C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC1CCCCC1)NC(C)=O)C(N)=O</smiles> is A synthetic tetrapeptide comprising Ac-Cha, Arg, Disc and Met-NH2 residues coupled in sequence. It is also related to or classified as tetrapeptide  .


The molecule <smiles>CCCCC[C@H](O)\C=C\C=C/C=C/C=C/[C@@H](O)[C@@H](O)CCCC(O)=O</smiles> <smiles>CCCCC[C@H](O)\C=C\C=C/C=C/C=C/[C@@H](O)[C@@H](O)CCCC(O)=O</smiles> is A C20 hydroxy fatty acid having (5S)-, (6R)- and (15S)-hydroxy groups as well as (7E)- (9E)-, (11Z)- and (13E)-double bonds. It has the role of metabolite . It has the role of human metabolite . It is a conjugate acid of lipoxin A4(1-) .  It is also related to or classified as long-chain fatty acid  . It is also related to or classified as hydroxy polyunsaturated fatty acid , lipoxin .


The molecule <smiles>CCCCCCCCCCC(C(=O)[O-])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 2-carboxyacyl CoA(5-) arising from deprotonation of phosphate, diphosphate and carboxylic acid functions of 2-carboxylauroyl-CoA; major species at pH 7.3. It is a conjugate base of a 2-carboxylauroyl-CoA.


The molecule <smiles>C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)OP(=O)(O)O)O)N</smiles> is an adenosine bisphosphate having two monophosphate groups at the 3'- and 5'-positions. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a conjugate acid of an adenosine 3',5'-bismonophosphate(4-).


The molecule <smiles>COc1c(C)c(O)c(C)c(O)c1C(=O)\C=C\c1ccc(O)cc1</smiles> <smiles>COc1c(C)c(O)c(C)c(O)c1C(=O)\C=C\c1ccc(O)cc1</smiles> is A member of the class of  chalcones that is trans-chalcone substituted by hydroxy groups at positions 4, 2' and 4', a methoxy group at position 6' and methyl groups at positions 3' and 5'. Isolated from the buds of Cleistocalyx operculatus, it has been shown to exhibit inhibitory effects on the viral neuraminidases from two influenza viral strains, H1N1 and H9N2. It has the role of EC 3.2.1.18 (exo-alpha-sialidase) inhibitor . It has the role of plant metabolite . Its functional parent is trans-chalcone . It is also related to or classified as chalcones  . It is also related to or classified as monomethoxybenzene , polyphenol .


The molecule <smiles>CSCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](NC(=O)[C@H](CC1CCCCC1)NC(C)=O)C1CCN(CC1)C(N)=N)C(N)=O</smiles> <smiles>CSCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](NC(=O)[C@H](CC1CCCCC1)NC(C)=O)C1CCN(CC1)C(N)=N)C(N)=O</smiles> is A synthetic tetrapeptide comprising Ac-Cha, Cpg, Tic and Met-NH2 residues coupled in sequence. It is also related to or classified as tetrapeptide  .


The molecule <smiles>[NH3+][C@@H](CCC(=O)N[C@@H](CSC(C#N)c1c[nH]c2ccccc12)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O)C([O-])=O</smiles> <smiles>[NH3+][C@@H](CCC(=O)N[C@@H](CSC(C#N)c1c[nH]c2ccccc12)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O)C([O-])=O</smiles> is A peptide anion obtained by deprotonation of the carboxy groups and protonation of the free amino group of gammaGluCys(IAN)Glu; major species at pH 7.3. It is also related to or classified as peptide anion .


The molecule <smiles>C/C=C\\1/C[NH+]2CC[C@@H]1[C@](C3=C(CC2)C4=CC=CC=C4N3)(CO)C(=O)OC</smiles> is an ammonium ion resulting from the protonation of the tertiary amino group of 15alpha-stemmadenine. The major species at pH 7.3. It is a conjugate acid of a 15alpha-stemmadenine.


The molecule <smiles>C[C@@]12C=CC[C@@]3([C@@H]1[C@@H]([C@]45[C@H]3CC[C@H](C4)C(=C)C5)C(=O)O)OC2=O</smiles> is a C19-gibberellin obtained by formal dehydrogenation across the 2,3-position of gibberellin A9. It has a role as a mouse metabolite. It is a C19-gibberellin and a gibberellin monocarboxylic acid. It derives from a gibberellin A9.


The molecule <smiles>C[C@](O)(CO)[C@H](O)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O</smiles> <smiles>C[C@](O)(CO)[C@H](O)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O</smiles> is 4-CDP-2-C-methyl-D-erythritol. It has the role of Escherichia coli metabolite . It is a conjugate acid of 4-CDP-2-C-methyl-D-erythritol(2-) .   It is also related to or classified as nucleotide-alditol  . It is also related to or classified as alditol 4-phosphate , tetritol phosphate .


The molecule <smiles>COc1c(C)c(O)c(C)c2O[C@@](O)(CC(=O)c12)c1ccccc1</smiles> <smiles>COc1c(C)c(O)c(C)c2O[C@@](O)(CC(=O)c12)c1ccccc1</smiles> is A dihydroxyflavanon that is (2S)-flavanone substituted by hydroxy groups at positions 2 and 7, a methoxy group at position 5 and methyl groups at positions 6 and 8. Isolated from the buds of Cleistocalyx operculatus, it has been shown to exhibit inhibitory effects on the viral neuraminidases from two influenza viral strains, H1N1 and H9N2. It has the role of EC 3.2.1.18 (exo-alpha-sialidase) inhibitor . It has the role of plant metabolite . Its functional parent is (2S)-flavanone . It is also related to or classified as 2-hydroxyflavanones  . It is also related to or classified as monomethoxyflavanone , dihydroxyflavanone .


The molecule <smiles>CSCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC1CCCCC1)NC(C)=O)C(N)=O</smiles> <smiles>CSCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC1CCCCC1)NC(C)=O)C(N)=O</smiles> is A synthetic tetrapeptide comprising Ac-Cha, Arg, Tic and Met-NH2 residues coupled in sequence. It is also related to or classified as tetrapeptide  .


The molecule <smiles>ONc1cc[n+]([O-])c2ccccc12</smiles> <smiles>ONc1cc[n+]([O-])c2ccccc12</smiles> is 4-(hydroxyamino)quinoline N-oxide.  It is also related to or classified as aminoquinoline  . It is also related to or classified as quinoline N-oxide .


The molecule <smiles>CC(C)C(C(=O)OC(C#N)C1=CC(=CC=C1)OC2=CC=CC=C2)NC3=C(C=C(C=C3)C(F)(F)F)Cl</smiles> is an organochlorine insecticide, an organochlorine acaricide, an organofluorine insecticide, an organofluorine acaricide, a member of monochlorobenzenes, a nitrile, a member of (trifluoromethyl)benzenes and an aromatic ether. It has a role as a pyrethroid ester insecticide, a pyrethroid ester acaricide and an agrochemical. It derives from a valine.


The molecule <smiles>N[C@@H](CCC(=O)N[C@@H](CSC(C#N)c1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O</smiles> <smiles>N[C@@H](CCC(=O)N[C@@H](CSC(C#N)c1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O</smiles> is A tripeptide that consists of L-gamma-glutamyl-L-cysteinyl-L-glutamic acid in which the the cysteine side chain is substituted by a cyano(indol-3-yl)methyl group. It has the role of metabolite . Its functional parent is cysteine . Its functional parent is indole-3-acetonitrile . Its functional parent is glutamic acid . It is a conjugate acid of gammaGluCys(IAN)Glu(2-) . It is also related to or classified as nitrile  .  It is also related to or classified as tripeptide  . It is also related to or classified as indoles , S-conjugate .


The molecule <smiles>O1C(C(OC(=O)CC(O)(CC(O)=O)C)C(O)C(O)C1OC2=C(OC3=C(C2=O)C(OC)=C(OC)C(OC)=C3OC)C4=CC(OC)=C(OC)C=C4)CO</smiles> <smiles>O1C(C(OC(=O)CC(O)(CC(O)=O)C)C(O)C(O)C1OC2=C(OC3=C(C2=O)C(OC)=C(OC)C(OC)=C3OC)C4=CC(OC)=C(OC)C=C4)CO</smiles> is Natsudaidain 3-(4-O-3-hydroxy-3-methylglutaroylglucoside). It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>CC(=O)NCC(=O)O.CC(=O)NCC(=O)O.C1=CC(=CC=C1C(=N)N)NN=NC2=CC=C(C=C2)C(=N)N</smiles> is an N-acetylglycinate salt resulting from the reaction of diminazene with 2 mol eq. of N-acetylglycine. It has a role as an antiparasitic agent and a trypanocidal drug. It contains a diminazene(2+).


The molecule <smiles>O(C=1C(O)=C(O)C=C(OC)C1)C</smiles> <smiles>O(C=1C(O)=C(O)C=C(OC)C1)C</smiles> is 3,5-dimethoxybenzene-1,2-diol. It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .


The molecule <smiles>Cc1c(O)c(C)c2O[C@H]([C@H](O)C(=O)c2c1O)c1ccccc1</smiles> <smiles>Cc1c(O)c(C)c2O[C@H]([C@H](O)C(=O)c2c1O)c1ccccc1</smiles> is A trihydroxyflavanone that is flavanone substituted by hydroxy groups at positions 3, 5 and 7 and methyl groups at positions 6 and 8 (the 2S,3S-stereoisomer). It has been isolated from the buds of Cleistocalyx operculatus and has been shown to exhibit inhibitory effects on the viral neuraminidases from two influenza viral strains, H1N1 and H9N2. It has the role of EC 3.2.1.18 (exo-alpha-sialidase) inhibitor . It has the role of plant metabolite . It is also related to or classified as secondary alpha-hydroxy ketone  .  It is also related to or classified as dihydroflavonols  . It is also related to or classified as trihydroxyflavanone .


The molecule <smiles>CC(C)C[C@H](N(C)C(=O)[C@H](CO)NC(=O)C1Cc2cccc3CCC(NC(=O)[C@@H]4Cc5ccccc5CN4C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC4CCCCC4)NC(C)=O)C(=O)N1c23)C(N)=O</smiles> <smiles>CC(C)C[C@H](N(C)C(=O)[C@H](CO)NC(=O)C1Cc2cccc3CCC(NC(=O)[C@@H]4Cc5ccccc5CN4C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC4CCCCC4)NC(C)=O)C(=O)N1c23)C(N)=O</smiles> is A synthetic six-membered oligopeptide comprising Ac-Cha, Arg, Tic, Haic, Ser and MeLeu-NH2 residues coupled in sequence. It is also related to or classified as oligopeptide  .


The molecule <smiles>[H][C@@]1(CC[C@@]2([H])C3=CC=C4C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)OC(=O)CCCCCCCCCCCCCCC)[C@H](C)\C=C\[C@H](C)C(C)C</smiles> <smiles>[H][C@@]1(CC[C@@]2([H])C3=CC=C4C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)OC(=O)CCCCCCCCCCCCCCC)[C@H](C)\C=C\[C@H](C)C(C)C</smiles> is A ergosteryl ester obtained by formal condensation of the 3-hydroxy group of ergosterol with the carboxy group of hexadecanoic (palmitic) acid. A natural product found in Chaetomium globosum and Chaetomium longirostre. It has the role of metabolite . It is also related to or classified as ergosteryl ester  .


The molecule <smiles>COC1=CC(=CC(=C1O)/C(=C\\C2=CC(=C(C=C2)O)OC)/C(=O)O)/C=C/C(=O)O</smiles> is a polyphenol composed of two molecules of ferulic acid joined by a bond between positions 8 and 5'. It has a role as a plant metabolite and an Aspergillus metabolite. It is a polyphenol, a member of methoxybenzenes, a dicarboxylic acid and an olefinic compound. It derives from a ferulic acid.


The molecule <smiles>C/C=C(\\C)/C(=O)NCC(=O)O</smiles> is an N-acylglycine that is glycine with an amine hydrogen substituted by a 2-methylbut-2-enoyl (tiglyl) group. It has a role as a metabolite. It derives from a glycine.


The molecule <smiles>CN1CCC2=CC(=C3C=C2[C@@H]1CC4=CC=C(C=C4)OC5=C6[C@@H](CC7=CC(=C(C=C7)O)O3)[N+](CCC6=CC(=C5O)OC)(C)C)OC</smiles> is a benzylisoquinoline alkaloid muscle relaxant which constitutes the active component of curare. It has a role as a nicotinic antagonist, a muscle relaxant and a drug allergen. It derives from a hydride of a tubocuraran.


The molecule <smiles>CC(=O)NCCC1=CNC2=CC(=C(C=C21)OC)O</smiles> is a member of the class of tryptamines that is melatonin with a hydroxy group substituent at position 6. It has a role as a metabolite and a mouse metabolite. It is a member of acetamides and a member of tryptamines. It derives from a melatonin.


The molecule <smiles>COc1c(C)c(O)c(C)c2occ(-c3ccccc3)c(=O)c12</smiles> <smiles>COc1c(C)c(O)c(C)c2occ(-c3ccccc3)c(=O)c12</smiles> is A methoxyisoflavone that is isoflavone substituted by a methoxy group at position 5, a hydroxy group at position 7 and methyl groups at positions 6 and 8. It has been isolated from the buds of Cleistocalyx operculatus and has been shown to exhibit inhibitory effects on the viral neuraminidases from two influenza viral strains,H1N1 and H9N2. It has the role of EC 3.2.1.18 (exo-alpha-sialidase) inhibitor . It has the role of plant metabolite . Its functional parent is isoflavone . It is also related to or classified as hydroxyisoflavone , methoxyisoflavone .


The molecule <smiles>CC\C=C/C\C=C/C=C/[C@H](CCCCCCCC([O-])=O)OO</smiles> <smiles>CC\C=C/C\C=C/C=C/[C@H](CCCCCCCC([O-])=O)OO</smiles> is A (10E,12Z,15Z)-9-hydroperoxyoctadeca-10,12,15-trienoate in which the chiral centre has S configuration. It is also related to or classified as (10E,12Z,15Z)-9-hydroperoxyoctadeca-10,12,15-trienoate  .


The molecule <smiles>[H][C@@]1(CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](OC(=O)CCCCCCCCCCCCCCC)C(C)(C)[C@]1([H])CC3)[C@H](C)CCC=C(C)C</smiles> <smiles>[H][C@@]1(CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](OC(=O)CCCCCCCCCCCCCCC)C(C)(C)[C@]1([H])CC3)[C@H](C)CCC=C(C)C</smiles> is A lanosterol ester obtained by formal condensation of the 3-hydroxy group of lanosterol with the carboxy group of hexadecanoic (palmitic) acid. It is also related to or classified as lanosteryl ester  .


The molecule <smiles>C1[C@H]([C@H](OC2=C1C(=CC3=C2[C@H]4C[C@@](O3)(OC5=CC(=CC(=C45)O)O)C6=CC=C(C=C6)O)O)C7=CC=C(C=C7)O)O</smiles> is a proanthocyanidin isolated form Ephedra sinica. It has a role as a plant metabolite. It is a proanthocyanidin and a hydroxyflavan.


The molecule <smiles>[C@@H]1(OC([C@@H]([C@H]1O)O)=O)CO</smiles> <smiles>[C@@H]1(OC([C@@H]([C@H]1O)O)=O)CO</smiles> is D-xylono-1,4-lactone. It has the role of mouse metabolite . Its functional parent is D-xylonic acid . It is also related to or classified as xylonolactone .


The molecule <smiles>CC[C@H]1C(=O)N([C@@H](C(=O)N[C@H](CC(=O)O[C@H](C[C@H](/C=C(/C[C@@H](C(=O)N1)C)\\C)C)C)C2=CC=C(C=C2)O)CC3=C(NC4=CC=CC=C43)Br)C</smiles> is a cyclodepsipeptide isolated from Jaspis splendens. It has a role as an antineoplastic agent, an animal metabolite and a marine metabolite. It is a member of phenols, a cyclodepsipeptide, an organobromine compound and a member of indoles.


The molecule <smiles>OCc1ccc(cc1)S([O-])(=O)=O</smiles> <smiles>OCc1ccc(cc1)S([O-])(=O)=O</smiles> is an arenesulfonate that is the conjugate base of 4-(hydroxymethyl)benzenesulfonic acid, obtained by deprotonation of the sulfonic acid group. It is also related to or classified as arenesulfonate oxoanion .


The molecule <smiles>COc1cc2ccnc3C(=O)c4cc5OCOc5cc4-c(c1OC)c23</smiles> <smiles>COc1cc2ccnc3C(=O)c4cc5OCOc5cc4-c(c1OC)c23</smiles> is an oxoaporphine alkaloid isolated from Annona glabra and has been shown to exhibit acetylcholinesterase inhibitory activity. It has the role of EC 3.1.1.7 (acetylcholinesterase) inhibitor . It has the role of plant metabolite . Its functional parent is aporphine . It is also related to or classified as oxoaporphine alkaloid , aromatic ether , oxacycle , organic heteropentacyclic compound , alkaloid antibiotic .


The molecule <smiles>CC\C=C/C\C=C/C=C/[C@H](CCCCCCCC(O)=O)OO</smiles> <smiles>CC\C=C/C\C=C/C=C/[C@H](CCCCCCCC(O)=O)OO</smiles> is A (10E,12Z,15Z)-9-hydroperoxyoctadeca-10,12,15-trienoic acid which has S-configuration at the chiral centre. It is a conjugate acid of (9S,10E,12Z,15Z)-9-hydroperoxyoctadeca-10,12,15-trienoate . It is also related to or classified as (10E,12Z,15Z)-9-hydroperoxyoctadeca-10,12,15-trienoic acid  .


The molecule <smiles>OC1OC(=O)C(=C1Cc1ccccc1)c1ccccc1</smiles> <smiles>OC1OC(=O)C(=C1Cc1ccccc1)c1ccccc1</smiles> is A butenolide that is furan-2(5H)-one which is substituted by a phenyl group at position 3, a benzyl group at position 4, and a hydroxy group at position 5 (the (-)-enantiomer). A secondary metabolite obtained from Aspergillus nidulans. It has the role of Aspergillus metabolite . It is also related to or classified as butenolide  . It is also related to or classified as cyclic acetal .


The molecule <smiles>[O-][V](=O)([O-])[O-].[Na+].[Na+].[Na+]</smiles> is an inorganic sodium salt of formula Na3VO4 containing the tetrahedral VO4(3-) It has a role as an EC 3.1.3.48 (protein-tyrosine-phosphatase) inhibitor. It contains a vanadate(3-).


The molecule <smiles>CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]3(N1C(=O)[C@](O3)(C)NC(=O)[C@H]4CN([C@@H]5CC6=CNC7=CC=CC(=C67)C5=C4)C)O</smiles> is an ergot alkaloid isolated from the fungus Epichloe typhina. It has a role as a fungal metabolite. It derives from a hydride of an ergotaman.


The molecule <smiles>COc1cc2ccnc3C(=O)c4ccccc4-c(c1OC)c23</smiles> <smiles>COc1cc2ccnc3C(=O)c4ccccc4-c(c1OC)c23</smiles> is Lysicamine. It has the role of metabolite . It is also related to or classified as oxoaporphine alkaloid , alkaloid antibiotic .


The molecule <smiles>CC\C=C/C\C=C/C=C/O\C=C\CCCCCCC([O-])=O</smiles> <smiles>CC\C=C/C\C=C/C=C/O\C=C\CCCCCCC([O-])=O</smiles> is A oxa fatty acid anion and the conjugate base of colnelenic acid, arising from deprotonation of the carboxylic acid group. It is also related to or classified as long-chain fatty acid anion  . It is also related to or classified as straight-chain fatty acid anion , oxa fatty acid anion , polyunsaturated fatty acid anion .


The molecule <smiles>CS([O-])(=O)=O.C[n+]1ccccc1\C=N\O</smiles> <smiles>CS([O-])(=O)=O.C[n+]1ccccc1\C=N\O</smiles> is pralidoxime mesylate. It has the role of cholinergic drug . It has the role of cholinesterase reactivator . It is also related to or classified as methanesulfonate salt , pyridinium salt .


The molecule <smiles>C1=CC=C(C=C1)C2C(=O)N=C(O2)N</smiles> is a member of the class of 1,3-oxazoles that is 1,3-oxazol-4(5H)-one which is substituted by an amino group at position 2 and by a phenyl group at position 5. A central nervous system stimulant, it was used to treat hyperactivity disorders in children, but withdrawn from use following reports of serious hepatotoxicity. It has a role as a central nervous system stimulant.


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(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>CCCCCCCCCCCCCCCCCCCCCCCC(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 A 3-hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-hydroxyhexacosanoic acid. Its functional parent is 3-hydroxyhexacosanoic acid . It is a conjugate acid of 3-hydroxyhexacosanoyl-CoA(4-) . It is also related to or classified as 3-hydroxy fatty acyl-CoA  .


The molecule <smiles>OCc1c(F)c(F)c(F)c(F)c1F</smiles> <smiles>OCc1c(F)c(F)c(F)c(F)c1F</smiles> is an organofluorine compound that is benzyl alcohol substituted  by fluoro groups at positions 2, 3, 4, 5 and 6.  It is also related to or classified as organofluorine compound  . It is also related to or classified as benzyl alcohols .


The molecule <smiles>CCC1=C(C)\C(NC1=O)=C\c1[nH]c(\C=C2/N=C(/C=C3NC(=O)[C@H](C)C\3=C\C)C(C)=C/2CCC([O-])=O)c(CCC([O-])=O)c1C</smiles> <smiles>CCC1=C(C)\C(NC1=O)=C\c1[nH]c(\C=C2/N=C(/C=C3NC(=O)[C@H](C)C\3=C\C)C(C)=C/2CCC([O-])=O)c(CCC([O-])=O)c1C</smiles> is dicarboxylate anion of (2R,3Z)-phycocyanobilin. It is also related to or classified as dicarboxylic acid dianion  . It is also related to or classified as linear tetrapyrrole anion .


The molecule <smiles>C(CCC(=O)O)CC(=O)C(=O)O</smiles> is an oxo dicarboxylic acid that is pimelic acid carrying a single oxo substituent at position 2. It derives from a pimelic acid. It is a conjugate acid of a 2-oxopimelate(2-).


The molecule <smiles>COc1cccc2C(=O)c3[nH]c(=O)cc(C)c3C(=O)c12</smiles> <smiles>COc1cccc2C(=O)c3[nH]c(=O)cc(C)c3C(=O)c12</smiles> is 6-methoxy-4-methylbenzo[g]quinoline-2,5,10(1H)-trione. It has the role of metabolite . It is also related to or classified as organic heterotricyclic compound , organonitrogen heterocyclic compound .


The molecule <smiles>CC\C=C/C\C=C/C=C/O\C=C\CCCCCCC(O)=O</smiles> <smiles>CC\C=C/C\C=C/C=C/O\C=C\CCCCCCC(O)=O</smiles> is A long-chain, divinyl ether fatty acid composed of 8-nonenoic acid in which the E-hydrogen at position 9 is substituted by a (1E,3Z,6Z)-nona-1,3,6-trien-1-yloxy group. It is a conjugate acid of colnelenate . It is also related to or classified as long-chain fatty acid  . It is also related to or classified as straight-chain fatty acid , divinyl ether fatty acid .


The molecule <smiles>[Li+].[Li+].[Li+].C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O</smiles> is a lithium salt that is the anhydrous form of the trilithium salt of citric acid. The tetrahydrate form is used as a source of lithium for the treatment of anxiety disorders, bipolar disorder, and depression. It contains a citrate(3-).


The molecule <smiles>C1CC(CCC1CN)C(=O)OC2=CC=C(C=C2)CCC(=O)O</smiles> is a cyclohexanecarboxylate ester that consists of 4-(2-carboxyethyl)phenyl cyclohexanecarboxylate bearing an aminomethyl substituent at the 4-position. It has a role as an anti-ulcer drug. It is a tautomer of a cetraxate zwitterion.


The molecule <smiles>[H][C@@]1(CC[C@@]2([H])C3=CC=C4C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)OC(C)=O)[C@H](C)\C=C\C(=C)C(C)C</smiles> <smiles>[H][C@@]1(CC[C@@]2([H])C3=CC=C4C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)OC(C)=O)[C@H](C)\C=C\C(=C)C(C)C</smiles> is A sterol ester that is ergosta-5,7,22,24(28)-tetraen-3beta-ol in which the hydroxyl hydrogen is substituted by an acetyl group. It is also related to or classified as sterol ester  .


The molecule <smiles>N[C@@H](CC(Cl)=C)C([O-])=O</smiles> <smiles>N[C@@H](CC(Cl)=C)C([O-])=O</smiles> is L-2-amino-4-chloropent-4-enoate. Its functional parent is pent-4-enoate . It is also related to or classified as L-alpha-amino acid anion  .


The molecule <smiles>N[C@@H](CCCC([O-])=O)C([O-])=O</smiles> <smiles>N[C@@H](CCCC([O-])=O)C([O-])=O</smiles> is L-2-aminoadipate(2-). Its functional parent is adipate(2-) . It is also related to or classified as oxo dicarboxylate .


The molecule <smiles>C(C(C(F)(F)F)(F)F)(C(N(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F</smiles> is an organofluorine compound that is tributylamine in which all the hydrogens have been replaced by fluorine atoms. It has a role as a member of greenhouse gas, a solvent and a blood substitute. It derives from a tributylamine.


The molecule <smiles>C(OCC1=CC=CO1)C1=CC=CO1</smiles> <smiles>C(OCC1=CC=CO1)C1=CC=CO1</smiles> is A member of the class of furans that is furan which is substituted by a (furan-2-ylmethoxy)methyl group at position 2. It has the role of flavouring agent . It has the role of plant metabolite . It has the role of bacterial xenobiotic metabolite .  It is also related to or classified as ether  . It is also related to or classified as furans .


The molecule <smiles>COc1cc2CC[n+]3cc4cc(OC)c(OC)cc4cc3-c2cc1OC</smiles> <smiles>COc1cc2CC[n+]3cc4cc(OC)c(OC)cc4cc3-c2cc1OC</smiles> is Pseudopalmatine. It has the role of metabolite . It is also related to or classified as alkaloid  .


The molecule <smiles>CSCC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC1CCCCC1)NC(C)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(N)=O</smiles> <smiles>CSCC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC1CCCCC1)NC(C)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(N)=O</smiles> is A synthetic seven-membered oligopeptide comprising N-acetyl-3-cyclohexyl-L-alanyl, L-arginyl, L-alanyl, L-methionyl, L-alanyl, L-seryl and L-leucinamide residues coupled in sequence. It is also related to or classified as oligopeptide  .


The molecule <smiles>OC[C@H]1O[C@@H](O[C@@H](C#N)c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1O[C@@H](O[C@@H](C#N)c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A beta-D-glucoside consisting of (R)-prunasin carrying a hydroxy substituent at position 4 on the phenyl ring. Its functional parent is (R)-prunasin . It is also related to or classified as nitrile  . It is also related to or classified as beta-D-glucoside  .


The molecule <smiles>C[C@]12C[C@@]3([C@@H]4C[C@]1([C@@]4([C@H](O2)O3)COC(=O)C5=CC=C(C=C5)O)O[C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)COC(=O)C7=CC=CC=C7)O)O)O)O</smiles> is a monoterpene glycoside with formula C30H32O13, originally isolated from Paeonia suffruticosa. It has a role as a plant metabolite and a radical scavenger. It is a 4-hydroxybenzoate ester, a bridged compound, a cyclic acetal, a lactol, a monoterpene glycoside, an O-acyl carbohydrate and an alpha-D-glucoside.


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H](/C=C/CCCCCCCCCCCCC)O</smiles> is a N-acylsphingosine in which the ceramide N-acyl group is specified as octadecanoyl (stearoyl). It has a role as a mouse metabolite. It is a N-acylsphingosine and a N-stearoyl-sphingoid base. It derives from an octadecanoic acid.


The molecule <smiles>[H][C@@]12CC[C@@]3([H])[C@]4([H])CC[C@](O)(C(=O)CO)[C@@]4(C)CC(=O)[C@]3([H])[C@@]1(C)CCC(=O)C2</smiles> <smiles>[H][C@@]12CC[C@@]3([H])[C@]4([H])CC[C@](O)(C(=O)CO)[C@@]4(C)CC(=O)[C@]3([H])[C@@]1(C)CCC(=O)C2</smiles> is the 5alpha-stereoisomer of  4,5-dihydrocortisone. It is also related to or classified as 3-oxo-5alpha-steroid  . It is also related to or classified as 4,5-dihydrocortisone  . It is also related to or classified as primary alpha-hydroxy ketone  .


The molecule <smiles>COc1cc2c[n+]3CCc4cc(OC)c(OC)cc4-c3cc2cc1O</smiles> <smiles>COc1cc2c[n+]3CCc4cc(OC)c(OC)cc4-c3cc2cc1O</smiles> is Dehydrocorytenchine. It has the role of metabolite . It is also related to or classified as alkaloid  .


The molecule <smiles>CCCCC\C=C/C=C/O\C=C\CCCCCCC([O-])=O</smiles> <smiles>CCCCC\C=C/C=C/O\C=C\CCCCCCC([O-])=O</smiles> is an oxo fatty acid anion and the conjugate base of colneleic acid, arising from deprotonation of the carboxylic acid group. It is also related to or classified as long-chain fatty acid anion  . It is also related to or classified as straight-chain fatty acid anion , oxa fatty acid anion , polyunsaturated fatty acid anion .


The molecule <smiles>[H][C@@]12CCC3=C(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)CCC=C(C)C)[C@@]1(C)CCC(=O)C2C(O)=O</smiles> <smiles>[H][C@@]12CCC3=C(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)CCC=C(C)C)[C@@]1(C)CCC(=O)C2C(O)=O</smiles> is A 3-oxo steroid, the structure of which is that of zymosterol, carboxy-substituted at C-4, and in which the 3-hydroxy function has been oxidised to an oxo group. Its functional parent is zymosterol . It is a conjugate acid of 3-dehydro-4-carboxyzymosterol(1-) . It is also related to or classified as 3-oxo steroid  .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@H]([C@H](OC1O)CO)O)O[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O</smiles> is an amino disaccharide consisting of N-acetylgalactosamine having an alpha-D-galactosyl residue at the 3-position It is an amino disaccharide and a D-Galp-(1->3)-D-GalpNAc.


The molecule <smiles>N[C@@H](CCCC(=O)C(O)=O)C(O)=O</smiles> <smiles>N[C@@H](CCCC(=O)C(O)=O)C(O)=O</smiles> is (S)-2-amino-6-oxopimelic acid. Its functional parent is pimelic acid . It is a conjugate acid of (S)-2-amino-6-oxopimelate . It is also related to or classified as oxo dicarboxylic acid .


The molecule <smiles>C1=CC=C(C=C1)N=C=O</smiles> is an isocyanate composed of a benzene ring bearing a single isocyanato substituent. It has a role as a hapten and an allergen. It is a member of isocyanates and a member of benzenes.


The molecule <smiles>[H]C(=O)CCC[C@H](N)C(O)=O</smiles> <smiles>[H]C(=O)CCC[C@H](N)C(O)=O</smiles> is an optically active form of allysine having L-configuration. It has the role of mouse metabolite . It has the role of Saccharomyces cerevisiae metabolite . It has the role of human metabolite . It is also related to or classified as allysine  . It is also related to or classified as aminoadipate semialdehyde , non-proteinogenic L-alpha-amino acid .


The molecule <smiles>OCc1ccc(cc1)S(O)(=O)=O</smiles> <smiles>OCc1ccc(cc1)S(O)(=O)=O</smiles> is 4-(hydroxymethyl)benzenesulfonic acid. It is a conjugate acid of 4-(hydroxymethyl)benzenesulfonate . It is also related to or classified as arenesulfonic acid .


The molecule <smiles>COc1cc2CC[n+]3cc4c(OC)c(O)ccc4cc3-c2cc1OC</smiles> <smiles>COc1cc2CC[n+]3cc4c(OC)c(O)ccc4cc3-c2cc1OC</smiles> is Dehydrocorydalmine. It has the role of metabolite . It is also related to or classified as alkaloid  .


The molecule <smiles>CCCCC\C=C/C=C/O\C=C\CCCCCCC(O)=O</smiles> <smiles>CCCCC\C=C/C=C/O\C=C\CCCCCCC(O)=O</smiles> is A long-chain, divinyl ether fatty acid composed of 8-nonenoic acid having the E- hydrogen at position 9 substituted by a (1E,3Z)-nona-1,3,-dien-1-yloxy group. It is a conjugate acid of colneleate . It is also related to or classified as long-chain fatty acid  . It is also related to or classified as straight-chain fatty acid , divinyl ether fatty acid .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(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>CCCCCCCCCCCCCCCCCCCCCCCC(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 acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of 3-hydroxyhexacosanoyl-CoA; major species at pH 7.3. It is also related to or classified as 3-hydroxy fatty acyl-CoA(4-)  . It is also related to or classified as 11,12-saturated fatty acyl-CoA(4-)  .


The molecule <smiles>CC(C[NH3+])C(=O)[O-]</smiles> is zwitterionic form of 3-aminoisobutyric acid arising from migration of a proton from the carboxy group to the amino group; major species at pH 7.3. It is a conjugate acid of a 3-aminoisobutyrate. It is a tautomer of a 3-aminoisobutyric acid.


The molecule <smiles>CC(C)(CCO)SC[C@H](N)C(O)=O</smiles> <smiles>CC(C)(CCO)SC[C@H](N)C(O)=O</smiles> is A cysteine thioether that is the S-(4-hydroxy-2-methylbutan-2-yl) derivative of L-cysteine. It is a major component of the urine of the domestic cat. It has the role of pheromone . It has the role of mammalian metabolite . It is also related to or classified as L-cysteine thioether , non-proteinogenic L-alpha-amino acid .


The molecule <smiles>[O-]C(=O)C(=C)OP([O-])([O-])=O</smiles> <smiles>[O-]C(=O)C(=C)OP([O-])([O-])=O</smiles> is an organophosphate oxoanion obtained by deprotonation of the carboxy and phosphate groups of phosphoenolpyruvic acid. It has the role of fundamental metabolite . It is also related to or classified as monocarboxylic acid anion  . It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@H]([C@H]2O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)[O-])O)O)O)CCC5=C3C=CC(=C5)O</smiles> is a steroid glucuronide anion that is the conjugate base of 17-epiestriol 16-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is a beta-D-glucosiduronate, a steroid glucosiduronic acid anion and a monocarboxylic acid anion. It is a conjugate base of a 17-epiestriol 16-O-(beta-D-glucuronide).


The molecule <smiles>COc1cc2CC[n+]3cc4cc(OC)c(OC)cc4cc3-c2cc1O</smiles> <smiles>COc1cc2CC[n+]3cc4cc(OC)c(OC)cc4cc3-c2cc1O</smiles> is Pseudocolumbamine. It has the role of metabolite . It is also related to or classified as alkaloid  .


The molecule <smiles>CCC(C)(O)C#N</smiles> <smiles>CCC(C)(O)C#N</smiles> is A cyanohydrin in which the substituents on the alpha carbon are ethyl and methyl. It is also related to or classified as cyanohydrin  .


The molecule <smiles>[H]C(C[N+](C)(C)C)=CC([O-])=O</smiles> <smiles>[H]C(C[N+](C)(C)C)=CC([O-])=O</smiles> is 4-(trimethylammonio)but-2-enoate. Its functional parent is but-2-enoate . It is also related to or classified as amino-acid betaine .


The molecule <smiles>OC[C@H](O)COP(O)(=O)OC[C@H](O)CO</smiles> <smiles>OC[C@H](O)COP(O)(=O)OC[C@H](O)CO</smiles> is A glycerophosphoglycerol having (R,S)-configuration. It is a conjugate acid of sn-glycero-3-phospho-(1'-sn-glycerol)(1-) . It is also related to or classified as glycerophosphoglycerol  .


The molecule <smiles>[H][C@]12CC[C@@]3([H])[C@]4([H])CC[C@](O)(C(=O)CO)[C@@]4(C)CC(=O)[C@]3([H])[C@@]1(C)CCC(=O)C2</smiles> <smiles>[H][C@]12CC[C@@]3([H])[C@]4([H])CC[C@](O)(C(=O)CO)[C@@]4(C)CC(=O)[C@]3([H])[C@@]1(C)CCC(=O)C2</smiles> is A 4,5-dihydrocortisone that has beta- configuration at position 5. It is also related to or classified as 3-oxo-5beta-steroid  . It is also related to or classified as 4,5-dihydrocortisone  . It is also related to or classified as primary alpha-hydroxy ketone  . It is also related to or classified as tertiary alpha-hydroxy ketone  .


The molecule <smiles>C1=CC(=CC=C1C2=C([C@H](C3=C(C=C(C=C3O2)O)[O-])O)O)O</smiles> is an organic anion that is the conjugate base of (4S)-2,3-dehydroleucopelargonidin, obtained by deprotonation of the 3-hydroxy group. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a (4S)-2,3-dehydroleucopelargonidin.


The molecule <smiles>CCCCC/C=C\\C/C=C\\C[C@H]1[C@H](O1)C/C=C\\CCCC(=O)[O-]</smiles> is an 8,9-EET(1-) that is the conjugate base of (8R,9S)-EET, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an (8R,9S)-EET. It is an enantiomer of an (8S,9R)-EET(1-).


The molecule <smiles>C(C(=O)C(=O)[O-])(C(=O)[O-])O</smiles> is a dicarboxylic acid dianion arising from deprotonation of both carboxy groups of 2-hydroxy-3-oxosuccinic acid; major species at pH 7.3. It is a dicarboxylic acid dianion, an oxo carboxylic acid anion and a C4-dicarboxylate. It is a conjugate base of a 2-hydroxy-3-oxosuccinic acid.


The molecule <smiles>[H][C@@]12Cc3ccc(O)c(OC)c3C=[N+]1CCc1cc(OC)c(OC)cc21</smiles> <smiles>[H][C@@]12Cc3ccc(O)c(OC)c3C=[N+]1CCc1cc(OC)c(OC)cc21</smiles> is S-(-)-7,8-Didehydrocorydalmine. It has the role of metabolite . It is also related to or classified as isoquinolines .


The molecule <smiles>CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@@H]1O</smiles> <smiles>CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@@H]1O</smiles> is an amino trisaccharide consisting of two D-galactose residues and an N-acetyl-D-glucosamine residue (at the reducing end) in a linear sequence. It is also related to or classified as glucosamine oligosaccharide , amino trisaccharide .


The molecule <smiles>C1CC2CCCN2C1</smiles> <smiles>C1CC2CCCN2C1</smiles> is A bicyclic organonitrogen heterocyclic compound comprised of two ortho-fused pyrrolidine rings which share a common nitrogen atom. It is also related to or classified as organic heterobicyclic compound , organonitrogen heterocyclic compound .


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)O)OCC3=C(C[C@@H](OC3=O)[C@@H](C)[C@H]4CC[C@@H]5[C@@]4(CC[C@H]6[C@H]5C[C@@H]7[C@]8([C@@]6(C(=O)C=C[C@@H]8O)C)O7)C)C)CO)O)O)O</smiles> is a withanolide saponin that consists of withaferin A attached to a alpha-L-rhamnopyranosyl(1->4)-beta-D-glucopyranosyl residue via a glycosidic linkage. Isolated from the aerial parts of Physalis longifolia, it exhibits antineoplastic activity. It has a role as an antineoplastic agent and a plant metabolite. It is a withanolide saponin, a 4-hydroxy steroid, a disaccharide derivative, a delta-lactone, an ergostanoid and an epoxy steroid. It derives from a withaferin A.


The molecule <smiles>OCC(=O)[C@@H](O)[C@H](O)COP(O)(O)=O</smiles> <smiles>OCC(=O)[C@@H](O)[C@H](O)COP(O)(O)=O</smiles> is the D-enantiomer of xylulose 5-phosphate. It has the role of mouse metabolite . It has the role of Escherichia coli metabolite . Its functional parent is D-xylulose . It is a conjugate acid of D-xylulose 5-phosphate(2-) . It is also related to or classified as xylulose 5-phosphate .


The molecule <smiles>CCCCCCCCCCCCCCC[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 (R)-3-hydroxystearic acid. It is a (R)-3-hydroxyacyl-CoA, a 3-hydroxy fatty acyl-CoA, a long-chain fatty acyl-CoA and an 11,12-saturated fatty acyl-CoA. It is a conjugate acid of a (R)-3-hydroxystearoyl-CoA(4-).


The molecule <smiles>N[C@@H]([C@H](O)COP(O)(O)=O)C(O)=O</smiles> <smiles>N[C@@H]([C@H](O)COP(O)(O)=O)C(O)=O</smiles> is 4-(phosphonooxy)-L-threonine. It has the role of mouse metabolite . It has the role of Escherichia coli metabolite . It is a conjugate acid of 4-(phosphonatooxy)-L-threonine(2-) . It is also related to or classified as O-phosphoamino acid , L-threonine derivative .


The molecule <smiles>C(CC[NH2+]CC(=O)[C@H]([C@@H]([C@@H](COP(=O)([O-])[O-])O)O)O)C[C@@H](C(=O)[O-])[NH3+]</smiles> is an L-alpha-amino acid anion comprising fructoselysine 6-phosphate having deprotonated carboxy and phosphate groups and both amino groups protonated; major species at pH 7.3. It is an organophosphate oxoanion and a L-alpha-amino acid anion. It is a conjugate base of a fructoselysine 6-phosphate.


The molecule <smiles>[H][C@@]12Cc3cc(OC)c(O)cc3C=[N+]1CCc1cc(OC)c(OC)cc21</smiles> <smiles>[H][C@@]12Cc3cc(OC)c(O)cc3C=[N+]1CCc1cc(OC)c(OC)cc21</smiles> is S-(-)-7,8-Didehydro-10-O-demethylxylopinine. It has the role of metabolite . It is also related to or classified as isoquinolines .


The molecule <smiles>OC[C@H]1O[C@H](O[C@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](CO)OC(O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O</smiles> <smiles>OC[C@H]1O[C@H](O[C@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](CO)OC(O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O</smiles> is A linear trisaccharide comprising D-glucose (at the reducing end) having an alpha-D-galactosyl-(1->4)-beta-D-galactosyl moiety at the 4-position. It is also related to or classified as trisaccharide .


The molecule <smiles>N[C@@H](COP(O)(=O)OC[C@H](O)CO)C(O)=O</smiles> <smiles>N[C@@H](COP(O)(=O)OC[C@H](O)CO)C(O)=O</smiles> is A glycerol 1-phosphoserine in which the glycero portion has R-configuration. It is a conjugate acid of sn-glycero-3-phosphoserine(1-) . It is also related to or classified as glycerol 1-phosphoserine  .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@@H]([C@@H](CCCCCCCCCCC(C)C)O)O</smiles> is an N-acyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine in which the acyl group has 18 carbons and 0 double bonds. It is a N-acyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine and a 15-methylhexadecaphytosphingosine.


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCC[NH3+])OC(=O)CCCCCCCCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCC[NH3+])OC(=O)CCCCCCCCCCCCCCCCC</smiles> is an ammonium ion that is the conjugate acid of 1,2-distearoylphosphatidylethanolamine, arising from protonation of the amino group. It is a conjugate acid of 1,2-distearoylphosphatidylethanolamine . It is also related to or classified as ammonium ion derivative .


The molecule <smiles>C(=O)(NC(=O)[O-])NC(=O)[O-]</smiles> is an organic anion resulting from the deprotonation of both of the carboxy groups of 1,3-dicarboxyurea. The major species at pH 7.3. It is a conjugate base of a 1,3-dicarboxyurea.


The molecule <smiles>[H][C@]12Cc3ccccc3-c3c(OC)c(OC)c(O)c(CCN1)c23</smiles> <smiles>[H][C@]12Cc3ccccc3-c3c(OC)c(OC)c(O)c(CCN1)c23</smiles> is R-(-)-3-hydroxynornuciferine. It has the role of metabolite . It is also related to or classified as aporphine alkaloid .


The molecule <smiles>CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O</smiles> <smiles>CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O</smiles> is an amino disaccharide consisting of N-acetyl-D-glucosamine having an N-acetyl-alpha-D-galactosminyl resiude attached at the 4-position. It is also related to or classified as amino disaccharide .


The molecule <smiles>C[C@H](C1=CN=C2C(=N1)C(=O)NC(=N2)N)NC3=CC=C(C=C3)C[C@@H]([C@@H]([C@@H](CO[C@@H]4[C@@H]([C@@H]([C@H](O4)COP(=O)([O-])O[C@@H](CCC(=O)[O-])C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-])O)O)O)O)O</smiles> is the organophosphate oxoanion and tetracarboxylic acid anion formed from tatiopterin by loss of a proton from the phospho group and from each of the four carboxy groups; major microspecies present at pH 7.3. It is an organophosphate oxoanion and a tetracarboxylic acid anion. It is a conjugate base of a tatiopterin.


The molecule <smiles>C1=CC(=C(C=C1C2=CC(=O)C3=C(O2)C=C(C(=C3O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O</smiles> is a tetrahydroxyflavone that consists of isoorientin having a beta-glucosyl residue attached at position 2''. It has a role as a plant metabolite. It is a flavone C-glycoside, a tetrahydroxyflavone and a polyphenol. It derives from an isoorientin.


The molecule <smiles>[H][C@]12OC(=O)C(O)(Cc3c[nH]c4ccccc34)[C@@]1(O)OC[C@@H]2O</smiles> <smiles>[H][C@]12OC(=O)C(O)(Cc3c[nH]c4ccccc34)[C@@]1(O)OC[C@@H]2O</smiles> is an indolyl carbohydrate that consists of (3aS,6S,6aR)-3,3a,6-trihydroxy-3-tetrahydrofuro[3,2-b]furan-2-one in which position 3 is substituted by an indol-3-ylmethyl group. Formed from indole-3-carbinol and ascorbic acid in brassica vegetables. It has the role of metabolite . Its functional parent is L-ascorbic acid . It is also related to or classified as indolyl carbohydrate .


The molecule <smiles>C1=CC=C(C=C1)C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)O</smiles> is an N-acyl-L-tyrosine that is L-tyrosine in which one of the hydrogens of the amino group has been replaced by a benzoyl group. It is a N-acyl-L-tyrosine and a member of benzamides.


The molecule <smiles>ClC1=C2NC(=O)C(=O)C=3C2=C(C=4C1=CC=CC4)C(OC)=C(OC)C3</smiles> <smiles>ClC1=C2NC(=O)C(=O)C=3C2=C(C=4C1=CC=CC4)C(OC)=C(OC)C3</smiles> is 7-Chloro-6-demethylcepharadione B. Its functional parent is aporphine . It is also related to or classified as isoquinoline alkaloid .


The molecule <smiles>CC1=NNC(=O)N(C1)/N=C/C2=CN=CC=C2</smiles> is a member of the class of 1,2,4-triazines that is 4,5-dihydro-1,2,4-triazin-3(2H)-one substituted by a methyl group at position 6 and a (pyridin-3-ylmethylidene)amino group at position 4. It has a role as an antifeedant, an environmental contaminant, a xenobiotic and a TRPV channel modulator. It is a member of 1,2,4-triazines and a member of pyridines.


The molecule <smiles>O(C1[C@@H](O)[C@@H](O)C(O[C@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(O)=C(O)C=C4)CO[C@@H]5OC([C@H](O)C(O)[C@@H]5O)C)[C@@H]6OC([C@@H](O)[C@H](O)C6O)CO</smiles> <smiles>O(C1[C@@H](O)[C@@H](O)C(O[C@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(O)=C(O)C=C4)CO[C@@H]5OC([C@H](O)C(O)[C@@H]5O)C)[C@@H]6OC([C@@H](O)[C@H](O)C6O)CO</smiles> is Peruvianoside III. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>[H][C@@]12Cc3cc4OCOc4cc3-c3c(OC)c(OC)c(O)c(CCN1)c23</smiles> <smiles>[H][C@@]12Cc3cc4OCOc4cc3-c3c(OC)c(OC)c(O)c(CCN1)c23</smiles> is S-(+)-3-hydroxynornantenine. It has the role of metabolite . It is also related to or classified as aporphine alkaloid .


The molecule <smiles>CC(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O</smiles> <smiles>CC(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O</smiles> is an alpha-D-Galp-(1->3)-D-GalpNAc in which the anomeric centre at the reducing end has alpha-configuration. It is also related to or classified as alpha-D-Galp-(1->3)-D-GalpNAc  . It is also related to or classified as D-Galp-(1->3)-D-GalpNAc  .


The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)(O)O)O)O)O</smiles> is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of oscr#1. It derives from an oscr#1. It is a conjugate acid of an oscr#1-CoA(4-).


The molecule <smiles>C\C=C1\[C@@H](C)C(=O)N\C\1=C/C1=C(C)C(CCC([O-])=O)=C(N1)\C=C1/N=C(/C=C2\NC(=O)C(C=C)=C2C)C(C)=C1CCC([O-])=O</smiles> <smiles>C\C=C1\[C@@H](C)C(=O)N\C\1=C/C1=C(C)C(CCC([O-])=O)=C(N1)\C=C1/N=C(/C=C2\NC(=O)C(C=C)=C2C)C(C)=C1CCC([O-])=O</smiles> is dicarboxylate anion of (3Z)-phytochromobilin. It is also related to or classified as dicarboxylic acid dianion  . It is also related to or classified as linear tetrapyrrole anion .


The molecule <smiles>C1=CC=C2C(=C1)C(=CC(=C2N)N=NC3=CC=C(C=C3)C4=CC=C(C=C4)N=NC5=C(C6=CC=CC=C6C(=C5)S(=O)(=O)[O-])O)S(=O)(=O)[O-].[Na+].[Na+]</smiles> is an organic sodium salt resulting from the formal condensation of Congo corinth (acid form) with two equivalents of sodium hydroxide. A histological dye used to stain frozen sections for rapid diagnosis and to demonstrate amuloid. It has a role as a fluorochrome and a histological dye. It contains a Congo corinth(2-).


The molecule <smiles>[H][C@]12NCCc3cc4OCOc4c(-c4ccccc4[C@H]1O)c23</smiles> <smiles>[H][C@]12NCCc3cc4OCOc4c(-c4ccccc4[C@H]1O)c23</smiles> is R-(-)-norushinsunine. It has the role of metabolite . It is also related to or classified as aporphine alkaloid .


The molecule <smiles>[Cl-].CCOC(=O)Nc1ccc2Sc3ccccc3N(C(=O)CC[NH+]3CCOCC3)c2c1</smiles> <smiles>[Cl-].CCOC(=O)Nc1ccc2Sc3ccccc3N(C(=O)CC[NH+]3CCOCC3)c2c1</smiles> is A hydrochloride salt obtained from equimola amounts of moricizine and hydrogen chloride. It has the role of anti-arrhythmia drug . It is also related to or classified as hydrochloride .


The molecule <smiles>OC1CC=C(CC(=O)C(O)=O)C=C1</smiles> <smiles>OC1CC=C(CC(=O)C(O)=O)C=C1</smiles> is A 2-oxo monocarboxylic acid that is pyruvic acid substituted at position 3 by a 4-hydroxycyclohexa-1,5-dien-1-yl group. Its functional parent is pyruvic acid . It is a conjugate acid of 3,4-dihydro-4-hydroxyphenylpyruvate . It is also related to or classified as secondary alcohol  . It is also related to or classified as 2-oxo monocarboxylic acid  .


The molecule <smiles>[H+].[Cl-].C[C@@H](CN1CC(=O)NC(=O)C1)N1CC(=O)NC(=O)C1</smiles> <smiles>[H+].[Cl-].C[C@@H](CN1CC(=O)NC(=O)C1)N1CC(=O)NC(=O)C1</smiles> is dexrazoxane hydrochloride. It has the role of cardiovascular drug . It has the role of antineoplastic agent . It has the role of immunosuppressive agent . It has the role of chelator . It is also related to or classified as hydrochloride .


The molecule <smiles>C1=CC=C2C(=C1)C(=C(N2)S(=O)(=O)O)CCO</smiles> is an indolyl alcohol that is tryptophol which is substituted by a sulfo group at position 2. It has a role as a plant metabolite. It is an indolyl alcohol and an organosulfonic acid. It derives from a tryptophol.


The molecule <smiles>C(O)C(=O)[C@@H](O)[C@H](O)CO</smiles> <smiles>C(O)C(=O)[C@@H](O)[C@H](O)CO</smiles> is the D-enantiomer of xylulose. It has the role of mouse metabolite . It has the role of Saccharomyces cerevisiae metabolite . It has the role of Escherichia coli metabolite . It has the role of human metabolite . It is also related to or classified as xylulose  .


The molecule <smiles>CC1=C2C=CC=C(C2=C(C3=C(C4=C(C=C13)C(=C(C(=C4O)C(=O)N)O)O)O)O)O</smiles> is a member of the class of pretetramides that is 6-methyltetracene-2-carboxamide carrying six hydroxy substituents at positions 1, 3, 4, 10, 11 and 12. It has a role as a bacterial metabolite. It is a conjugate acid of a 4-hydroxy-6-methylpretetramide(1-).


The molecule <smiles>N[C@H]1CCCCNC1=O</smiles> <smiles>N[C@H]1CCCCNC1=O</smiles> is A 2-aminohexano-6-lactam derived from L-lysine. It is also related to or classified as 2-aminohexano-6-lactam  . It is also related to or classified as L-lysine derivative .


The molecule <smiles>[H][C@]12Cc3cc(O)c(OC)cc3-c3c4OCOc4cc(CCN1)c23</smiles> <smiles>[H][C@]12Cc3cc(O)c(OC)cc3-c3c4OCOc4cc(CCN1)c23</smiles> is R-(-)-actinodaphnine. It has the role of metabolite . It is also related to or classified as aporphine alkaloid .


The molecule <smiles>CC(=O)N[C@H]1C(O)O[C@H](CO)[C@H](O[C@@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@@H]1O</smiles> <smiles>CC(=O)N[C@H]1C(O)O[C@H](CO)[C@H](O[C@@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@@H]1O</smiles> is an amino trisaccharide consisting of two D-galactose residues and an N-acetyl-D-galactosamine residue (at the reducing end) in a linear sequence. It is also related to or classified as galactosamine oligosaccharide , amino trisaccharide .


The molecule <smiles>N[C@@H](Cc1cncn1P(O)(O)=O)C(O)=O</smiles> <smiles>N[C@@H](Cc1cncn1P(O)(O)=O)C(O)=O</smiles> is A histidine derivative in which L-histidine has been phosphorylated on the pros N atom. It is also related to or classified as non-proteinogenic L-alpha-amino acid , L-histidine derivative .


The molecule <smiles>CCCCCCCCCCCCCC(CC(=O)[O-])O</smiles> is a 3-hydroxy fatty acid anion that is the conjugate base of 3-hydroxypalmitic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a long-chain fatty acid anion and a 3-hydroxy fatty acid anion. It derives from a hexadecanoate. It is a conjugate base of a 3-hydroxypalmitic acid.


The molecule <smiles>C([C@@H](N)CCC)(=O)O</smiles> <smiles>C([C@@H](N)CCC)(=O)O</smiles> is A 2-aminopentanoic acid that has S-configuration. It has the role of hypoglycemic agent . It has the role of neuroprotective agent . It has the role of bacterial metabolite . It is also related to or classified as 2-aminopentanoic acid  .


The molecule <smiles>C[N+](C)(C)CC(CC(=O)[O-])OC(=O)/C=C/CCC(=O)O</smiles> is an O-acylcarnitine having (2E)-hexenedioyl as the acyl substituent. It has a role as a mouse metabolite. It derives from a carnitine.


The molecule <smiles>CC(C)CCCC(C)CCCC(C)CCC(=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(C)CCCC(C)CCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> is A multi-methyl-branched fatty acyl-CoA that is the S-(4,8,12-trimethyltridecanoyl) derivative of coenzyme A. Its functional parent is coenzyme A . It is a conjugate acid of 4,8,12-trimethyltridecanoyl-CoA(4-) .  It is also related to or classified as long-chain fatty acyl-CoA  . It is also related to or classified as 11,12-saturated fatty acyl-CoA  . It is also related to or classified as multi-methyl-branched fatty acyl-CoA .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COP(O)(=O)OCCN)OC(=O)CCCCCCCCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COP(O)(=O)OCCN)OC(=O)CCCCCCCCCCCCCCCCC</smiles> is an optically active form of 1,2-distearoylphosphatidylethanolamine having (S)-configuration. It is also related to or classified as 1,2-distearoylphosphatidylethanolamine  .


The molecule <smiles>[H][C@]12Cc3ccccc3-c3c(OC)c(O)cc(CCN1)c23</smiles> <smiles>[H][C@]12Cc3ccccc3-c3c(OC)c(O)cc(CCN1)c23</smiles> is R-(-)-asimilobine. It has the role of metabolite . It is also related to or classified as aporphine alkaloid .


The molecule <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COC[C@H](O)COP(O)(O)=O</smiles> <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COC[C@H](O)COP(O)(O)=O</smiles> is A prenylglycerol phosphate that consists of 1-phosphoglycerol having a heptaprenyl group attached at position 3. It is a conjugate acid of 3-heptaprenyl-sn-glycero-1-phosphate(2-) . It is also related to or classified as prenylglycerol phosphate .


The molecule <smiles>C1=C(C(C=C(C1Cl)Cl)Cl)Cl</smiles> is a chloroolefin that is cyclohexa-1,4-diene substituted by chloro groups at positions 1, 3, 4 and 6. It is a chloroolefin and a cyclohexadiene. It derives from a hydride of a cyclohexa-1,4-diene.


The molecule <smiles>CC1=C(C(=NC(=N1)NCCC[C@@H](C(=O)O)N)C)O</smiles> is a member of the class of hydroxypyrimidines obtained by cyclocondensation of L-arginine and methylglyoxal; a methyl glyoxal-derived advanced glycation end-product (AGE) in familial amyloidotic polyneuropathy and human cancers. It has a role as an epitope. It is a L-arginine derivative, a hydroxypyrimidine and a non-proteinogenic alpha-amino acid.


The molecule <smiles>C/C=C(\\C)/C1=CC(=C(C(=O)O1)C)O</smiles> is a member of the class of nectriapyrones that is pyran-2-one which is substituted at positions 3, 4, and 6 by methyl, hydroxy, and but-2-en-2-yl groups, respectively in which the butenyl substituent has E configuration. It is a member of nectriapyrones and an organic hydroxy compound.


The molecule <smiles>CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])[O-])[C@@H](/C=C/CCCCCCCCCCCCC)O</smiles> is a ceramide 1-phosphate(2-) in which the N-acyl group is specified as eicosanoyl. It is a conjugate base of a N-icosanoylsphingosine 1-phosphate.


The molecule <smiles>[H][C@@]12Cc3ccc(OC)c(OC)c3-c3c(O)c(OC)cc(CC[N+]1(C)C)c23</smiles> <smiles>[H][C@@]12Cc3ccc(OC)c(OC)c3-c3c(O)c(OC)cc(CC[N+]1(C)C)c23</smiles> is S-(+)-N-methylcorydine. It has the role of metabolite . It is also related to or classified as aporphine alkaloid .


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)\C=C\C[N+](C)(C)C</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)\C=C\C[N+](C)(C)C</smiles> is an acyl-CoA oxoanion obtained via deprotonation of the phosphate and diphosphate OH groups of (E)-4-(trimethylammonio)but-2-enoyl-CoA; major species at pH 7.3. It is also related to or classified as acyl-CoA oxoanion .


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


The molecule <smiles>C/C(=C\\COP(=O)(O)OP(=O)(O)O)/CO</smiles> is a prenol phosphate comprising (2E)-4-hydroxy-3-methylbut-2-en-1-ol having an O-diphosphate substituent. It has a role as an epitope, a phosphoantigen and an Escherichia coli metabolite. It is a conjugate acid of a (2E)-4-hydroxy-3-methylbut-2-enyl diphosphate(3-).


The molecule <smiles>[H]C(C[N+](C)(C)C)=CC(O)=O</smiles> <smiles>[H]C(C[N+](C)(C)C)=CC(O)=O</smiles> is 4-(trimethylammonio)but-2-enoic acid. It is a conjugate acid of 4-(trimethylammonio)but-2-enoate . It is also related to or classified as quaternary ammonium ion  .


The molecule <smiles>CCCC[C@H](N)C(O)=O</smiles> <smiles>CCCC[C@H](N)C(O)=O</smiles> is A non-proteinogenic L-alpha-amino acid comprising hexanoic acid carrying an amino group at C-2. It does not occur naturally. It is a conjugate acid of L-2-aminohexanoate . It is also related to or classified as 2-aminohexanoic acid  . It is also related to or classified as non-proteinogenic L-alpha-amino acid .


The molecule <smiles>[H][C@@]12Cc3cc(OC)c(O)cc3C[N@+]1(C)CCc1cc(OC)c(OC)cc21</smiles> <smiles>[H][C@@]12Cc3cc(OC)c(O)cc3C[N@+]1(C)CCc1cc(OC)c(OC)cc21</smiles> is (7S,14S)-(-)-7-Methyl-10-O-demethylxylopinine. It has the role of metabolite . It is also related to or classified as alkaloid  .


The molecule <smiles>CC(=O)N[C@H]1C(O)O[C@H](CO)[C@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O</smiles> <smiles>CC(=O)N[C@H]1C(O)O[C@H](CO)[C@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O</smiles> is an amino disaccharide consisting of N-acetylgalactosamine having an alpha-D-galactosyl residue at the 3-position. It is also related to or classified as D-Galp-(1->3)-D-GalpNAc  . It is also related to or classified as amino disaccharide .


The molecule <smiles>[H][C@@]12CCC3=C(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)CCC=C(C)C)[C@@]1(C)CCC(=O)C2C([O-])=O</smiles> <smiles>[H][C@@]12CCC3=C(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)CCC=C(C)C)[C@@]1(C)CCC(=O)C2C([O-])=O</smiles> is A steroid acid anion that is the conjugate base of 3-dehydro-4-carboxyzymosterol, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as steroid acid anion .


The molecule <smiles>O(C=1C(OC)=CC=CC1O)C</smiles> <smiles>O(C=1C(OC)=CC=CC1O)C</smiles> is 2,3-dimethoxyphenol. It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .


The molecule <smiles>C1=CC(=C(C=C1CC[NH3+])O)O</smiles> is an ammonium ion that is the conjugate acid of dopamine; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate acid of a dopamine.


The molecule <smiles>O1C(C=CC2=C1C=3C(N(C2=O)COC(=O)C)=CC=CC3)(C)C</smiles> <smiles>O1C(C=CC2=C1C=3C(N(C2=O)COC(=O)C)=CC=CC3)(C)C</smiles> is N-Acetoxymethylflindersine. It is also related to or classified as organic heterotricyclic compound , organonitrogen heterocyclic compound , oxacycle .


The molecule <smiles>CCC(C)(C)C1=CC=C(C=C1)CC(C)CN2C[C@H](O[C@H](C2)C)C</smiles> is a member of the class of morpholines that is cis-2,6-dimethylmorpholine in which the hydrogen attached to the nitrogen is replaced by a racemic 2-methyl-3-[p-(2-methylbutan-2-yl)phenyl]propyl group. An inhibitor of the action of squalene monooxygenase, Delta(14) reductase and D7-D8 isomerase and an antifungal agent, it is used (generally as its hydrochloride salt) for the topical treatment of fungal nail and skin infections. It has a role as an EC 1.14.13.132 (squalene monooxygenase) inhibitor, an EC 5.3.3.5 (cholestenol Delta-isomerase) inhibitor and an EC 1.3.1.70 (Delta(14)-sterol reductase) inhibitor. It is a tertiary amino compound and a morpholine antifungal drug. It is a conjugate acid of an amorolfine(1+).


The molecule <smiles>COc1cc2CC[N+](C)=Cc2cc1O</smiles> <smiles>COc1cc2CC[N+](C)=Cc2cc1O</smiles> is Pycnarrhine. It has the role of metabolite . It is also related to or classified as hydroxyquinoline .


The molecule <smiles>CC(=O)N[C@H]1C(O)O[C@H](CO)[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O</smiles> <smiles>CC(=O)N[C@H]1C(O)O[C@H](CO)[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O</smiles> is an amino disaccharide consisting of N-acetylgalactosamine having an alpha-D-galactosyl residue at the 4-position. It is also related to or classified as amino disaccharide .


The molecule <smiles>CCCCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@@H](N)COP(O)(O)=O</smiles> <smiles>CCCCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@@H](N)COP(O)(O)=O</smiles> is A phosphosphingolipid that is C20 phytosphingosine bearing a phospho group at position 1. Its functional parent is C20 phytosphingosine . It is a conjugate acid of C20 phytosphingosine 1-phosphate(1-) . It is also related to or classified as sphingoid 1-phosphate  .


The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCC(=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 (10Z,13Z,16Z,19Z)-docosatetraenoic acid. It is a long-chain fatty acyl-CoA and an unsaturated fatty acyl-CoA. It is a conjugate acid of a (10Z,13Z,16Z,19Z)-docosatetraenoyl-CoA(4-).


The molecule <smiles>C[C@H]([NH3+])C[C@H]([NH3+])CC([O-])=O</smiles> <smiles>C[C@H]([NH3+])C[C@H]([NH3+])CC([O-])=O</smiles> is conjugate acid of (3S,5S)-3,5-diaminohexanoic acid. It is a conjugate acid of (3S,5S)-3,5-diaminohexanoic acid . It is also related to or classified as amino-acid cation .


The molecule <smiles>C[C@H](N)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>C[C@H](N)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> is A 3-aminobutyryl-CoA having that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of L-3-aminobutanoic acid. It is a conjugate acid of L-3-aminobutanoyl-CoA(3-) . It is also related to or classified as 3-aminobutyryl-CoA  .


The molecule <smiles>CCCCCCCCCCCC/C=C/C(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)NC(=O)C)C[C@H]([C@@H]3[C@H]([C@H]([C@@H](O3)N4C=CC(=O)NC4=O)O)O)O)O)O</smiles> is a nucleoside that is one of the homologues in the mixture that is tunicamycin, characterised by a pentadec-2-enoyl fatty acyl substituent on the amino group of the tunicamine moiety. It has a role as an antimicrobial agent.


The molecule <smiles>COc1cc(O)cc(c1)-c1ccccc1</smiles> <smiles>COc1cc(O)cc(c1)-c1ccccc1</smiles> is 3-hydroxy-5-methoxybiphenyl. It has the role of metabolite . It is also related to or classified as biphenyls .


The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](CO)O[C@H]1O[C@@H]1[C@@H](O)C(O)O[C@H](CO)[C@@H]1O</smiles> <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](CO)O[C@H]1O[C@@H]1[C@@H](O)C(O)O[C@H](CO)[C@@H]1O</smiles> is an amino trisaccharide comprising an N-acetyl beta-D-galactosaminyl residue flanked by two D-galactopyranose residues (one at the reducing end). It has the role of epitope . It is also related to or classified as galactosamine oligosaccharide , amino trisaccharide .


The molecule <smiles>CCCCC/C=C\\C/C=C\\CC1C(O1)C/C=C\\CCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)(O)O)O</smiles> is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 8,9-epoxy-(5Z,11Z,14Z)-icosatrienoic acid. It is a long-chain fatty acyl-CoA and an unsaturated fatty acyl-CoA. It derives from an 8,9-EET. It is a conjugate acid of an 8,9-epoxy-(5Z,11Z,14Z)-icosatrienoyl-CoA(4-).


The molecule <smiles>C[C@H](CCC[C@@H](C)C(=O)[O-])[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CCC(=O)C4)C)C</smiles> is a steroid acid anion that is the conjugate base of (25R)-Delta(7)-dafachronic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (25R)-Delta(7)-dafachronic acid.


The molecule <smiles>CCCCCCCCCCCCCCCCC[C@@H](O)[C@@H](N)COP(O)(O)=O</smiles> <smiles>CCCCCCCCCCCCCCCCC[C@@H](O)[C@@H](N)COP(O)(O)=O</smiles> is the phosphosphingolipid that is the phosphate ester of C20 sphinganine. Its functional parent is C20 sphinganine . It is a conjugate acid of C20 sphinganine 1-phosphate(1-) . It is also related to or classified as sphingoid 1-phosphate  .


The molecule <smiles>C\C=C1C(C)C(=O)NC\1=C/C1=N/C(=C\c2[nH]c(CC3NC(=O)C(C=C)=C3C)c(C)c2CCC([O-])=O)/C(CCC([O-])=O)=C1C</smiles> <smiles>C\C=C1C(C)C(=O)NC\1=C/C1=N/C(=C\c2[nH]c(CC3NC(=O)C(C=C)=C3C)c(C)c2CCC([O-])=O)/C(CCC([O-])=O)=C1C</smiles> is dicarboxylate anion of (3Z)-phycocyanobilin. It is also related to or classified as dicarboxylic acid dianion  . It is also related to or classified as linear tetrapyrrole anion .


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]2OC)O[C@@H]3[C@H](OC([C@@H]([C@H]3O)NC(=O)C)O)CO)CO)O)O)O)O</smiles> is an amino trisaccharide consisting of alpha-L-fucopyranosyl, 2-O-methyl-beta-D-galactopyranosyl and 2-acetamidoD-glucopyranosyl residues linked in sequence by (1->3) and (1->4) glycosidic bonds. It is a member of acetamides and an amino trisaccharide.


The molecule <smiles>O(C=1C(OC)=C(O)C=CC1O)C</smiles> <smiles>O(C=1C(OC)=C(O)C=CC1O)C</smiles> is 2,3-dimethoxybenzene-1,4-diol. It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .


The molecule <smiles>COc1cc(O)cc(c1)-c1ccccc1O</smiles> <smiles>COc1cc(O)cc(c1)-c1ccccc1O</smiles> is 2',3-dihydroxy-5-methoxybiphenyl. It has the role of metabolite . It is also related to or classified as hydroxybiphenyls  .


The molecule <smiles>[H][C@@]1(O)C[C@]2([H])O[C@]3([H])[C@@H](C)[C@H](C)[C@@]4(C[C@H](O)CO4)O[C@@]3([H])[C@@H](O)[C@H](C)[C@@]2([H])O[C@@]1([H])CC(C)=O</smiles> <smiles>[H][C@@]1(O)C[C@]2([H])O[C@]3([H])[C@@H](C)[C@H](C)[C@@]4(C[C@H](O)CO4)O[C@@]3([H])[C@@H](O)[C@H](C)[C@@]2([H])O[C@@]1([H])CC(C)=O</smiles> is A polycyclic ether comprising a central oxepine ring flanked by two fused tetrahydropyran rings together with a spiro-fused tetrahydrofuran ring. Corresponds to the JKLM ring fragment and epitope of ciguatoxin. It has the role of epitope . It is also related to or classified as polycyclic ether .


The molecule <smiles>CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO)NC(C)=O</smiles> <smiles>CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO)NC(C)=O</smiles> is A dihydroceramide in which the ceramide acyl group is specified as acetyl. It is also related to or classified as N-acylsphinganine  .


The molecule <smiles>CC(=O)NCCCS(=O)(=O)O</smiles> is an organosulfonic acid that is propane-1-sulfonic acid substituted by an acetylamino group at position 3. It has a role as a neurotransmitter agent, an environmental contaminant and a xenobiotic. It is an organosulfonic acid and a member of acetamides.


The molecule <smiles>O=[Zr].Cl.Cl</smiles> is a zirconium coordination entity consisting of zirconium(IV) bound to oxygen via a double bond and to two chlorines.


The molecule <smiles>O(C1=CC(O)=C(C(O)=C1)C)C</smiles> <smiles>O(C1=CC(O)=C(C(O)=C1)C)C</smiles> is 5-methoxy-2-methylbenzene-1,3-diol. It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CC</smiles> is a phosphatidylcholine 42:6 in which the acyl groups specified at positions 1 and 2 are eicosanoyl and (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl respectively. It derives from an icosanoic acid and an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid.


The molecule <smiles>COc1cc(O)cc(c1)-c1ccccc1OC</smiles> <smiles>COc1cc(O)cc(c1)-c1ccccc1OC</smiles> is 3-hydroxy-2',5-dimethoxybiphenyl. It has the role of metabolite . It is also related to or classified as biphenyls .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)C(CCCCCCCCCCCCCC)C(=O)OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)C(CCCCCCCCCCCCCC)C(=O)OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A 6-O-acyl-D-glucose where the acyl group is 3-hydroxy-2-tetradecyldotriacontanoyl. Its functional parent is D-glucopyranose . It is also related to or classified as 6-O-acyl-D-glucose .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(O)C(N)CO</smiles> <smiles>CCCCCCCCCCCCCCCCCC(O)C(N)CO</smiles> is an aminodiol that is icosane bearing two hydroxy substituents at positions 1 and 3 as well as an amino substituent at position 2. Its functional parent is icosane .  It is also related to or classified as sphingoid  . It is also related to or classified as aminodiol .


The molecule <smiles>[Ga]</smiles> is a metallic element predicted as eka-aluminium by Mendeleev in 1870 and discovered by Paul-Emile Lecoq de Boisbaudran in 1875. Named in honour of France (Latin Gallia) and perhaps also from the Latin gallus cock, a translation of Lecoq.


The molecule <smiles>C1=CN=C(N1)CC(=O)O</smiles> is a monocarboxylic acid that is acetic acid in which one of the methyl hydrogens has been replaced by an imidazol-2-yl group. It has a role as a metabolite. It is a member of imidazoles and a monocarboxylic acid. It derives from an acetic acid.


The molecule <smiles>C1(=CNC2=C1C=CC=C2)C[C@@H](C(=O)O)NC</smiles> <smiles>C1(=CNC2=C1C=CC=C2)C[C@@H](C(=O)O)NC</smiles> is A N-methyl-L-alpha-amino acid  that is the N(alpha)-methyl derivative of L-tryptophan. It has the role of Escherichia coli metabolite . It is also related to or classified as N-methyl-L-alpha-amino acid , L-tryptophan derivative .


The molecule <smiles>[H]C(Cl)=CC(O)(CC)C#C</smiles> <smiles>[H]C(Cl)=CC(O)(CC)C#C</smiles> is propargyl alcohol in which the methylene hydrogens are substituted by ethyl and 2-chlorovinyl groups. A hypnotic and sedative, it is used for treatment of insomnia in some cases where an intolerance or allergy to more commonly used drugs exists. It has the role of sedative . It is also related to or classified as tertiary alcohol  . It is also related to or classified as organochlorine compound  .  It is also related to or classified as terminal acetylenic compound  . It is also related to or classified as enyne .


The molecule <smiles>COc1cccc2c1oc1c(OC)c(OC)c3OCOc3c21</smiles> <smiles>COc1cccc2c1oc1c(OC)c(OC)c3OCOc3c21</smiles> is 1,2-Methylenedioxy-3,4,6-trimethoxydibenzofuran. It has the role of metabolite . It is also related to or classified as dibenzofurans .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)C(CCCCCCCCCCCCCC)C(O)=O</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)C(CCCCCCCCCCCCCC)C(O)=O</smiles> is A forty-six membered mycolic acid consisting of 3-hydroxydotriacontanoic acid having a tetradecyl group at the 2-position.  It is also related to or classified as 3-hydroxy fatty acid  . It is also related to or classified as mycolic acid .


The molecule <smiles>Oc1ccc2=C3C=CC(=O)C4=C(O)C=CC(C34)C3=c2c1C(=O)C=C3</smiles> <smiles>Oc1ccc2=C3C=CC(=O)C4=C(O)C=CC(C34)C3=c2c1C(=O)C=C3</smiles> is A perylene that consists of dihydroxyperylene-3,9-dione bering hydroxy groups at positions 4 and 10. It is also related to or classified as diketone  . It is also related to or classified as perylenes .


The molecule <smiles>CC(=CCC1=C(C2=C(C=C1O)O[C@@H](CC2=O)C3=CC=C(C=C3)O)O)C</smiles> is a trihydroxyflavanone having a structure of naringenin prenylated at C-6. It is a trihydroxyflavanone, a member of 4'-hydroxyflavanones and a (2S)-flavan-4-one. It derives from a (S)-naringenin.


The molecule <smiles>[Na+].CC(=O)Nc1c(I)c(NC(C)=O)c(I)c(C([O-])=O)c1I</smiles> <smiles>[Na+].CC(=O)Nc1c(I)c(NC(C)=O)c(I)c(C([O-])=O)c1I</smiles> is the sodium salt of a benzoic acid having iodo substituents at the 2-, 4- and 6-positions and acetamido substituents at the 3- and 5-positions. It is used, often as a mixture with the meglumine salt, as an X-ray contrast medium in gastrointestinal studies, angiography, and urography. It has the role of radioopaque medium . It is also related to or classified as organoiodine compound  . It is also related to or classified as organic sodium salt .


The molecule <smiles>CCOC1=NC2=CC=CC(=C2N1CC3=CC=C(C=C3)C4=CC=CC=C4C5=NOC(=N5)[O-])C(=O)OCC6=C(OC(=O)O6)C</smiles> is an organic anion obtained by deprotonation of the oxadiazolone ring of azilsartan medoxomil. It is a conjugate base of an azilsartan medoxomil.


The molecule <smiles>CC(=O)CC1=CC2=CC(=CC(=C2C(=O)O1)O)O</smiles> is a member of the class of isocoumarins that is 1H-isochromen-1-one substituted by a 2-oxopropyl group at position 3 and by hydroxy groups at positions 6 and 8. It has a role as an Aspergillus metabolite. It is a hexaketide, a member of isocoumarins, a methyl ketone and a member of phenols.


The molecule <smiles>COc1ccc(OC)c2c1oc1c(OC)c(OC)c(O)cc21</smiles> <smiles>COc1ccc(OC)c2c1oc1c(OC)c(OC)c(O)cc21</smiles> is 2-Hydroxy-3,4,6,9-tetramethoxydibenzofuran. It has the role of metabolite . It is also related to or classified as dibenzofurans .


The molecule <smiles>CC(C)(C)NC[C@H](O)COc1cccc2C[C@@H](O)[C@@H](O)Cc12</smiles> <smiles>CC(C)(C)NC[C@H](O)COc1cccc2C[C@@H](O)[C@@H](O)Cc12</smiles> is an aromatic ether, being the (2S)-3-(tert-butylamino)-2-hydroxypropyl ether of the phenolic hydroxy group of (6R,7S)-5,6,7,8-tetrahydronaphthalene-1,6,7-triol. It is also related to or classified as triol , aromatic ether , secondary amino compound .


The molecule <smiles>Oc1ccc(O)c(c1)C(=O)NCCCCNCCCNC(=O)c1cc(O)ccc1O</smiles> <smiles>Oc1ccc(O)c(c1)C(=O)NCCCCNCCCNC(=O)c1cc(O)ccc1O</smiles> is A member of the class of  benzamides obtained by formal condensation of the two primary amino groups of spemidine with the carboxy groups from two molecules of 2,5-dihydroxybenzoic acid. It has the role of antibacterial agent . Its functional parent is spermidine . Its functional parent is 2,5-dihydroxybenzoic acid .  It is also related to or classified as hydroquinones  . It is also related to or classified as benzamides .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCC(O)=O</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCC(O)=O</smiles> is A long-chain fatty acid that is henicosane in which one of the methyl groups has been oxidised to give the corresponding carboxylic acid. It is a conjugate acid of henicosanoate . It is also related to or classified as long-chain fatty acid  . It is also related to or classified as straight-chain saturated fatty acid .


The molecule <smiles>CC[C@H](C)/C=C(\\C)/C=C/C1=CC2=CC3=C(C(=O)O[C@]3([C@@H](C2=CO1)O)C)C(=O)C</smiles> is an azaphilone that is 9,9a-dihydro-2H-furo[3,2-g]isochromen-2-one substituted by an acetyl group at position 3, a hydroxy group at position 9, a 3,5-dimethylhepta-1,3-dien-1-yl group at position 6 and a methyl group at position 9a. It has been isolated from Chaetomium cupreum and exhibits antifungal activity. It has a role as an antifungal agent and a Chaetomium metabolite. It is a gamma-lactone, an azaphilone, a methyl ketone and an organic heterotricyclic compound.


The molecule <smiles>C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])[O-]</smiles> is a phenolate anion obtained from 2,4-dinitrophenol. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It has a role as a bacterial xenobiotic metabolite. It is a conjugate base of a 2,4-dinitrophenol.


The molecule <smiles>CC(C)CCCC(C)CCCC(C)CCCC(C)[C@H](O)C(O)=O</smiles> <smiles>CC(C)CCCC(C)CCCC(C)CCCC(C)[C@H](O)C(O)=O</smiles> is A 20-carbon, methyl-branched hydroxy fatty acid and intermediate in phytanic acid degradation; accumulates in patients with peroxisimal disorders. Its functional parent is hexadecanoic acid . Its functional parent is hexadecanoate . It is a conjugate acid of (2S)-2-hydroxyphytanate . It is also related to or classified as 2-hydroxy fatty acid  . It is also related to or classified as long-chain fatty acid  . It is also related to or classified as (2S)-2-hydroxy monocarboxylic acid  . It is also related to or classified as isoprenoid  .


The molecule <smiles>COc1cccc2oc3c(OC)c(OC)c(O)cc3c12</smiles> <smiles>COc1cccc2oc3c(OC)c(OC)c(O)cc3c12</smiles> is 2-Hydroxy-3,4,9-trimethoxydibenzofuran. It has the role of metabolite . It is also related to or classified as dibenzofurans .


The molecule <smiles>CC(C)(C)NC[C@@H](O)COc1cccc2C[C@H](O)[C@H](O)Cc12</smiles> <smiles>CC(C)(C)NC[C@@H](O)COc1cccc2C[C@H](O)[C@H](O)Cc12</smiles> is an aromatic ether, being the (2R)-3-(tert-butylamino)-2-hydroxypropyl ether of the phenolic hydroxy group of (6S,7R)-5,6,7,8-tetrahydronaphthalene-1,6,7-triol. It is also related to or classified as triol , aromatic ether , secondary amino compound .


The molecule <smiles>CC1=CC(=O)[C@H](CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(O)(O)=O)n2cnc3c(N)ncnc23)C1(C)C</smiles> <smiles>CC1=CC(=O)[C@H](CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(O)(O)=O)n2cnc3c(N)ncnc23)C1(C)C</smiles> is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of [(1R)-2,2,3-trimethyl-5-oxocyclopent-3-en-1-yl]acetic acid. Its functional parent is [(R)-2,2,3-trimethyl-5-oxocyclopent-3-en-1-yl]acetic acid . It is a conjugate acid of [(1R)-2,2,3-trimethyl-5-oxocyclopent-3-enyl]acetyl-CoA(4-) . It is also related to or classified as acyl-CoA  .


The molecule <smiles>C[C@@H]1C[C@@H]([C@@]2([C@H]3[C@]1(C[C@@H](O[C@@H]3CC[C@@]2(CO)O)C4=CC(=O)OC4)C)COC(=O)C)OC(=O)C</smiles> is a diterpene lactone isolated from the whole plants of Ajuga ciliata. It has a role as a plant metabolite. It is a diterpene lactone, a butenolide, an organic heterotricyclic compound, a diol and an acetate ester.


The molecule <smiles>S1S[C@@H]2[C@H](O)[C@H]3N4[C@]1(C(=O)N5[C@@H]6[C@@H](O)[C@@H](OC)CC([C@@H]6C[C@]5(C4=O)SC)=O)C[C@H]3C(C2)=O</smiles> <smiles>S1S[C@@H]2[C@H](O)[C@H]3N4[C@]1(C(=O)N5[C@@H]6[C@@H](O)[C@@H](OC)CC([C@@H]6C[C@]5(C4=O)SC)=O)C[C@H]3C(C2)=O</smiles> is Amphiepicoccin E. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC1=C(C(=CC(=C1)C(=O)O)O)O)/C)/C)/C)/C)/C)/C)/C)/C)C</smiles> is a dihydroxybenzoic acid that is 3,4-dihydroxybenzoic acid in which the hydrogen at position 5 is substituted by a nonaprenyl group. It is a dihydroxybenzoic acid and a member of catechols. It is a conjugate acid of a 3-nonaprenyl-4,5-dihydroxybenzoate.


The molecule <smiles>COc1cccc2c1oc1c(OC)c(OC)c(O)cc21</smiles> <smiles>COc1cccc2c1oc1c(OC)c(OC)c(O)cc21</smiles> is 2-Hydroxy-3,4,6-trimethoxydibenzofuran. It has the role of metabolite . It is also related to or classified as dibenzofurans .


The molecule <smiles>CC(C)(C)NC[C@H](O)COc1cccc2C[C@H](O)[C@H](O)Cc12</smiles> <smiles>CC(C)(C)NC[C@H](O)COc1cccc2C[C@H](O)[C@H](O)Cc12</smiles> is an aromatic ether, being the (2S)-3-(tert-butylamino)-2-hydroxypropyl ether of the phenolic hydroxy group of (6S,7R)-5,6,7,8-tetrahydronaphthalene-1,6,7-triol. It is also related to or classified as triol , aromatic ether , secondary amino compound .


The molecule <smiles>CC1=C(O)C[C@@H](CC(O)=O)C1(C)C</smiles> <smiles>CC1=C(O)C[C@@H](CC(O)=O)C1(C)C</smiles> is A 5-hydroxy monocarboxylic acid that is acetic acid in which one of the methyl hydrogens is substituted by a 4-hydroxy-2,2,3-trimethylcyclopent-3-enyl group (the S-enantiomer). Its functional parent is acetic acid . It is a conjugate acid of [(1S)-4-hydroxy-2,2,3-trimethylcyclopent-3-enyl]acetate . It is also related to or classified as enol  . It is also related to or classified as 5-hydroxy monocarboxylic acid .


The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=C3C=CC(=C4OC)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)[O-])O)O)O</smiles> is a steroid glucuronide anion that is the conjugate base of 4-methoxy-17beta-estradiol 3-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is a steroid glucosiduronic acid anion, a beta-D-glucosiduronate and a monocarboxylic acid anion. It is a conjugate base of a 4-methoxy-17beta-estradiol 3-O-(beta-D-glucuronide).


The molecule <smiles>C(CN)[C@@H]([C@@H](C(=O)O)N)O</smiles> is an L-ornithine substituted at position 3 by a hydroxy group (the 3S-erythro-stereoisomer). It is a L-ornithine derivative and a non-proteinogenic alpha-amino acid. It is a conjugate base of a (3S)-3-hydroxy-L-ornithine(1+).


The molecule <smiles>COc1ccc(cc1)-c1cc(=O)c2c(O)cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)c2o1</smiles> <smiles>COc1ccc(cc1)-c1cc(=O)c2c(O)cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)c2o1</smiles> is A  flavone C-glycoside that is acacetin substituted by an alpha-rhamnosyl-(1->2)-beta-glucopyranosyl residue at position 8 via a C-glycosidic linkage. It has been isolated from Fortunella japonica and Fortunella margarita. It has the role of plant metabolite . Its functional parent is 5,7-dihydroxy-4'-methoxyflavone . It is also related to or classified as monomethoxyflavone  . It is also related to or classified as dihydroxyflavone , disaccharide derivative , flavone C-glycoside .


The molecule <smiles>CC(C)(C)NC[C@@H](O)COc1cccc2C[C@@H](O)[C@@H](O)Cc12</smiles> <smiles>CC(C)(C)NC[C@@H](O)COc1cccc2C[C@@H](O)[C@@H](O)Cc12</smiles> is an aromatic ether, being the (2R)-3-(tert-butylamino)-2-hydroxypropyl ether of the phenolic hydroxy group of (6R,7S)-5,6,7,8-tetrahydronaphthalene-1,6,7-triol. It has the role of beta-adrenergic antagonist . It has the role of antihypertensive agent . It has the role of anti-arrhythmia drug . It is also related to or classified as triol , aromatic ether , secondary amino compound .


The molecule <smiles>O(C1=CC(O)=C(O)C=C1)C</smiles> <smiles>O(C1=CC(O)=C(O)C=C1)C</smiles> is 4-methoxybenzene-1,2-diol. It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .


The molecule <smiles>CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O</smiles> <smiles>CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O</smiles> is A disaccharide phosphate that is diacetylchitobiose substituted at position 6' by a phospho group. Its functional parent is alpha-D-GlcpNAc-(1->4)-D-GlcpNAc . Its functional parent is beta-D-glucosaminyl-(1->4)-D-glucosamine . It is a conjugate acid of diacetylchitobiose-6'-phosphate(2-) . It is also related to or classified as glucosamine oligosaccharide , disaccharide phosphate .


The molecule <smiles>C[C@H](C[C@H](C)O)/C=C(\\C)/C[C@H](C)C(=O)N[C@@H](C)C(=O)N(C)[C@H](CC1=C(NC2=CC=CC=C21)Br)C(=O)N[C@H](CC(=O)OC)C3=CC=C(C=C3)O</smiles> is a depsipeptide isolated from Jaspis splendens. It has a role as an antineoplastic agent, an animal metabolite and a marine metabolite. It is a depsipeptide, a member of indoles, an organobromine compound, a member of phenols and a methyl ester.


The molecule <smiles>[O-][As]([O-])[O-]</smiles> is an arsenite ion resulting from the removal of all three protons from the hydroxy groups of arsenous acid. It is an arsenite ion and a trivalent inorganic anion. It is a conjugate base of an arsenite(2-).


The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC(COP(=O)([O-])OC[C@@H](COC(=O)CCCCCCC/C=C\\CCCCCCCC)OC(=O)CCCCCCC/C=C\\CCCCCCCC)O)O</smiles> is a 2-monolysocardiolipin(2-) obtained by deprotonation of the phosphate OH groups of trioleoyl 2-monolysocardiolipin; major species at pH 7.3. It is a conjugate base of a trioleoyl 2-monolysocardiolipin.


The molecule <smiles>[H][C@@]1(CC[C@@]2(C)[C@]3([H])CC[C@@]4([H])C(C)(C)[C@@H](O)CC[C@@]44C[C@@]34CC[C@]12C)[C@H](C)C\C=C\C(C)(C)O</smiles> <smiles>[H][C@@]1(CC[C@@]2(C)[C@]3([H])CC[C@@]4([H])C(C)(C)[C@@H](O)CC[C@@]44C[C@@]34CC[C@]12C)[C@H](C)C\C=C\C(C)(C)O</smiles> is cycloart-23-ene-3beta,25-diol. It has the role of metabolite . It is also related to or classified as triterpenoid  .


The molecule <smiles>CCCCCCCCCCCCCCCC(O)C(CCCCCCCCCCCCCC)C(O)=O</smiles> <smiles>CCCCCCCCCCCCCCCC(O)C(CCCCCCCCCCCCCC)C(O)=O</smiles> is A thirty-two membered mycolic acid consisting of 3-hydroxystearic acid having a tetradecyl group at the 2-position.  It is also related to or classified as 3-hydroxy fatty acid  . It is also related to or classified as mycolic acid .


The molecule <smiles>C(NC(CCNC(=O)[C@@H](C(COP(OC[C@@H](C(O)=O)N)(=O)O)(C)C)O)=O)CS</smiles> <smiles>C(NC(CCNC(=O)[C@@H](C(COP(OC[C@@H](C(O)=O)N)(=O)O)(C)C)O)=O)CS</smiles> is A serine derivative in which L-serine is substituted on oxygen by a pantetheine 4'-phosphate group. It is also related to or classified as non-proteinogenic L-alpha-amino acid , L-serine derivative .


The molecule <smiles>COC1=CC(=CC(=C1O)OC)C2=C(C=C3C(=CC(=CC3=[O+]2)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O</smiles> is an anthocyanin cation that is malvidin carrying two beta-D-glucosyl residues at positions 3 and 5. It has a role as a biological pigment and a metabolite. It is an anthocyanin cation and a beta-D-glucoside. It derives from a malvidin.


The molecule <smiles>C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)O[C@H](CO)[C@H]([C@@H]([C@@H](CO)O)O)O)O)O)O)O</smiles> is a disaccharide that is D-mannitol in which the hydroxy group at position 2 has been converted into its alpha-D-galactopyranoside It derives from a D-mannitol.


The molecule <smiles>OC(=O)C[C@@H]1NC(=O)NC1=O</smiles> <smiles>OC(=O)C[C@@H]1NC(=O)NC1=O</smiles> is an imidazolidine-2,4-dione having a carboxymethyl group at the 5-position. Its functional parent is hydantoin . It is a conjugate acid of L-5-carboxylatomethylhydantoin(1-) . It is also related to or classified as imidazolidine-2,4-dione .