The molecule <smiles>C1=CC=C2C(=C1)C(=C(S2)/C=C/C(=O)C(=O)O)[O-]</smiles> is a 2-oxo monocarboxylic acid anion resulting from the deprotonation of the carboxy group of a 4-(3-hydroxy-1-benzothiophen-2-yl)-2-oxobut-3-enoic acid. It is a member of 1-benzothiophenes and a 2-oxo monocarboxylic acid anion. It derives from a but-3-enoate. It is a conjugate base of a 4-(3-hydroxy-1-benzothiophen-2-yl)-2-oxobut-3-enoic acid.


The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2O)CO)O)NC(=O)C)O)O[C@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)C)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)C)O)OC(=O)C)O)O</smiles> is a polysaccharide derivative comprised of a [2)-alpha-L-Rhap(III)-(1->2)-alpha-L-Rhap(II)-(1->3)-alpha-L-Rhap(I)-(1->3)-beta-D-GlcpNAc-(1->] tetrasaccharide repeat modified by the (1->3) linkage of an alpha-D-glucosyl group to the Rha(II) residue and by addition of an acetyl group to either O-3 or O-4 of many of the Rha(III) residues (35% to O-3; 25% to O-4). The structure provided is representative of that in Shigella flexneri serotype 5a and shows the most common repeating unit. It has a role as an antigen.


The molecule <smiles>C[C@@H]1CN[C@@H](COC2=C(C=C(C=C2)NC(=O)CC3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C</smiles> <smiles>C[C@@H]1CN[C@@H](COC2=C(C=C(C=C2)NC(=O)CC3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C</smiles> is N-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-phenylacetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(C)NC(=O)N1C[C@@H]2[C@H]([C@@H](N2C(=O)C1)CO)C3=CC=C(C=C3)C#CC4=CC=C(C=C4)OC</smiles> <smiles>CC(C)NC(=O)N1C[C@@H]2[C@H]([C@@H](N2C(=O)C1)CO)C3=CC=C(C=C3)C#CC4=CC=C(C=C4)OC</smiles> is (6S,7R,8R)-8-(hydroxymethyl)-7-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]-2-oxo-N-propan-2-yl-1,4-diazabicyclo[4.2.0]octane-4-carboxamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CC[As+](CC)(CC)CC</smiles> is an arsonium ion consisting of four ethyl groups attached to a central arsonium. It derives from a hydride of an arsonium.


The molecule <smiles>COC1=CC=CC(=C1)C#CC2=CC=C(C=C2)[C@@H]3[C@H](N[C@@H]3C#N)CO</smiles> <smiles>COC1=CC=CC(=C1)C#CC2=CC=C(C=C2)[C@@H]3[C@H](N[C@@H]3C#N)CO</smiles> is (2S,3S,4S)-4-(hydroxymethyl)-3-[4-[2-(3-methoxyphenyl)ethynyl]phenyl]-2-azetidinecarbonitrile. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C(CON=C(N)N)[C@@H](C(=O)[O-])[NH3+]</smiles> is l-Canavanine in zwitterionic form. It is a conjugate base of a L-canavanine(1+). It is a tautomer of a L-canavanine.


The molecule <smiles>C1(C(=C(C=C2C3=C(CN12)C(=C4C(=N3)C=CC(=C4)O)CC)[C@@](C(=O)[O-])(O)CC)CO)=O</smiles> <smiles>C1(C(=C(C=C2C3=C(CN12)C(=C4C(=N3)C=CC(=C4)O)CC)[C@@](C(=O)[O-])(O)CC)CO)=O</smiles> is A  hydroxy monocarboxylic acid anion that is the conjugate base of SN-38 carboxylic acid, obtained from the deprotonation of the carboxy group. It is the major microspecies at pH 7.3. It is also related to or classified as hydroxy monocarboxylic acid anion .


The molecule <smiles>[C@@H](C(O)=O)(NC(CCCP(OC1=CC=C(C=C1)[N+](=O)[O-])(=O)O)=O)C</smiles> <smiles>[C@@H](C(O)=O)(NC(CCCP(OC1=CC=C(C=C1)[N+](=O)[O-])(=O)O)=O)C</smiles> is an N-[4-(4-nitrophenylphospho)butanoyl]alanine that has R at the chiral carbon. It has the role of epitope . It is also related to or classified as N-[4-(4-nitrophenylphospho)butanoyl]alanine  . It is also related to or classified as D-alanine derivative .


The molecule <smiles>C(CCCCO)CCCC1C(O1)CCCCCCCC(=O)O</smiles> is an epoxy fatty acid that is 9,10-epoxyoctadecanoic acid (9,10-epoxystearic acid) carrying an additional hydroxy substituent at position 18. It has a role as a plant metabolite. It is an epoxy fatty acid, an omega-hydroxy fatty acid and a hydroxyoctadecanoic acid. It derives from a 9,10-epoxyoctadecanoic acid. It is a conjugate acid of a 9,10-epoxy-18-hydroxyoctadecanoate.


The molecule <smiles>CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@@H](CN([C@@H](CO2)C)CC3=CC=CC=C3F)C)OC)C</smiles> <smiles>CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@@H](CN([C@@H](CO2)C)CC3=CC=CC=C3F)C)OC)C</smiles> is N-[(5R,6R,9R)-8-[(2-fluorophenyl)methyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@@H]1C(=O)[C@@H]([C@H]([C@H](O1)OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)O)O</smiles> is a UDP-4-dehydro-6-deoxy-D-glucose obtained by deprotonation of the phosphate OH groups of UDP-4-dehydro-6-deoxy-alpha-D-glucose; major species at pH 7.3. It is a conjugate base of an UDP-4-dehydro-6-deoxy-alpha-D-glucose.


The molecule <smiles>N[C@@H](CC(N)=O)C(O)=O</smiles> <smiles>N[C@@H](CC(N)=O)C(O)=O</smiles> is an optically active form of asparagine having L-configuration. It has the role of micronutrient . It has the role of nutraceutical . It has the role of mouse metabolite . It has the role of Saccharomyces cerevisiae metabolite . It has the role of plant metabolite . It has the role of Escherichia coli metabolite . It has the role of human metabolite . It is a conjugate acid of L-asparaginate . It is also related to or classified as asparagine  .  It is also related to or classified as L-alpha-amino acid  . It is also related to or classified as aspartate family amino acid , proteinogenic amino acid .


The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3CCCC3)C(=O)N(C[C@@H]1OC)C)C)C(=O)CC4CC4</smiles> <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3CCCC3)C(=O)N(C[C@@H]1OC)C)C)C(=O)CC4CC4</smiles> is N-[(5R,6S,9R)-8-(2-cyclopropyl-1-oxoethyl)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopentanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(CC(=O)NC1CCCCN(C1=O)[O-])OC(=O)C(CCCCN(C(=O)CCCCCC(=O)OC)[O-])NC(=O)C2COC(=N2)C3=CC=CC=C3[O-].[Fe+3]</smiles> is an iron coordination entity being a complex of desferriexochelin 772SM with iron(3+). It is an iron coordination entity and a methyl ester. It derives from a desferriexochelin 772MS.


The molecule <smiles>C(C=O)[C@H]([C@@H]([C@@H](COP(=O)([O-])[O-])O)O)O</smiles> is dianion of 2-deoxy-D-glucose 6-phosphate arising from deprotonation of both phosphate OH groups. It derives from a D-glucose. It is a conjugate base of a 2-deoxy-D-glucose 6-phosphate.


The molecule <smiles>CCC(=O)N1[C@H]([C@@H]([C@@H]1CO)C2=CC=CC=C2)CN(CC)C(=O)C3=CC(=CC=C3)F</smiles> <smiles>CCC(=O)N1[C@H]([C@@H]([C@@H]1CO)C2=CC=CC=C2)CN(CC)C(=O)C3=CC(=CC=C3)F</smiles> is N-ethyl-3-fluoro-N-[[(2R,3S,4R)-4-(hydroxymethyl)-1-(1-oxopropyl)-3-phenyl-2-azetidinyl]methyl]benzamide. It is also related to or classified as benzenes , ring assembly , azetidines .


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)NCCSSCCNC(=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)(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)NCCSSCCNC(=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 organic disulfide obtained via oxidative dimerisation of coenzyme A. It is a conjugate acid of CoA-disulfide(8-) . It is also related to or classified as organic disulfide  .


The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O</smiles> is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2E,15Z,18Z,21Z,24Z)-triacontapentaenoic acid. It is an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It is a conjugate acid of a (2E,15Z,18Z,21Z,24Z)-triacontapentaenoyl-CoA(4-).


The molecule <smiles>COC1=C(C=CC(=C1)CC=C)O</smiles> is a phenylpropanoid formally derived from guaiacol with an allyl chain substituted para to the hydroxy group. It has a role as an allergen, a plant metabolite, a human blood serum metabolite and a sensitiser. It is a phenylpropanoid, a monomethoxybenzene and a member of phenols. It derives from a guaiacol.


The molecule <smiles>CSCCCO</smiles> is an alkyl sulfide that is propan-1-ol substituted by a methylsulfanyl group at position 3. It is a volatile compound found in wines and produced during fermentation. It has a role as a Saccharomyces cerevisiae metabolite. It is an aliphatic sulfide and a methyl sulfide. It derives from a propan-1-ol.


The molecule <smiles>C1=C(C(=C(C(=C1Cl)Cl)Cl)O)Cl</smiles> is a tetrachlorophenol in which the chlorines are located at positions 2, 3, 4, and 6. It has a role as a xenobiotic metabolite.


The molecule <smiles>CC(CCC/C=C\\C[C@H](/C=C/C=C/C=C\\[C@H](CCCC(=O)[O-])O)O)O</smiles> is a leukotriene anion that is the conjugate base of 19-hydroxyleukotriene B4, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 19-hydroxyleukotriene B4.


The molecule <smiles>C1=C(C=C(C(=C1[N+](=O)[O-])Cl)[N+](=O)[O-])[N+](=O)[O-]</smiles> is the C-nitro compound that is chlorobenzene with three nitro substituents in the 2-, 4- and 6-positions. It has a role as an epitope, an explosive, a hapten and an allergen. It is a C-nitro compound and a member of monochlorobenzenes.


The molecule <smiles>C1(C([O-])=O)=CC=C(I)C=C1</smiles> <smiles>C1(C([O-])=O)=CC=C(I)C=C1</smiles> is A iodobenzoate that is the conjugate base of 4-iodobenzoic acid; major microspecies at pH 7.3. Its functional parent is benzoate . It is also related to or classified as benzoates .


The molecule <smiles>CC(C)(CCC1=C2C(=C(C=C1O)O)C(=O)C(CO2)C3=C(C=C(C=C3)O)O)O</smiles> is a hydroxyisoflavanone that is isoflavanone substituted by hydroxy groups at positions 5, 7, 2' and 4' and a 3-hydroxy-3-methylbutyl group at position 8. It is a hydroxyisoflavanone and a tertiary alcohol. It derives from a kievitone.


The molecule <smiles>CCCCCC(=O)/C=C/C=C\\CCCCCCCC(=O)[O-]</smiles> is a polyunsaturated fatty acid anion that is the conjugate base of 13-oxo-9Z,11E-ODE, arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is a long-chain fatty acid anion, a polyunsaturated fatty acid anion, an oxo fatty acid anion and an oxooctadecadienoate. It is a conjugate base of a 13-oxo-9Z,11E-ODE.


The molecule <smiles>CC[C@H](C)C(=O)C(=O)N[C@H]1Cc2ccc(O)c(c2)-c2cccc3c2NC(=O)[C@@]3(O)[C@H](O)[C@H](NC(=O)[C@H](CC(N)=O)NC1=O)C(=O)N\C=C/C</smiles> <smiles>CC[C@H](C)C(=O)C(=O)N[C@H]1Cc2ccc(O)c(c2)-c2cccc3c2NC(=O)[C@@]3(O)[C@H](O)[C@H](NC(=O)[C@H](CC(N)=O)NC1=O)C(=O)N\C=C/C</smiles> is A 17-membered macrocyclic lactam that incorporates a phenol and a substituted indole moiety. It includes a R-hydroxy group at position 11 and a (3-methyl-2-oxopentanoyl)amino group at position at position 18 with a S-methyl group. It acts as a proteasome inhibitor and is obtained from Apiospora montagnei Sacc. TC 1093, isolated from a soil sample. It has the role of antimicrobial agent . It has the role of antineoplastic agent . It has the role of proteasome inhibitor . It has the role of fungal metabolite . It has the role of bacterial metabolite .  It is also related to or classified as lactam  . It is also related to or classified as tertiary alcohol  . It is also related to or classified as phenols  . It is also related to or classified as secondary alcohol  . It is also related to or classified as macrocycle  . It is also related to or classified as indoles .


The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O</smiles> is a 3-oxo-fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (6Z,9Z,12Z,15Z,18Z,21Z)-3-oxotetracosahexaenoyl-CoA. It is a 3-oxo-fatty acyl-CoA(4-), an 11,12-saturated fatty acyl-CoA(4-) and a very long-chain 3-oxoacyl-CoA(4-). It is a conjugate base of a (6Z,9Z,12Z,15Z,18Z,21Z)-3-oxotetracosahexaenoyl-CoA.


The molecule <smiles>CCCCCC/C=C\\CCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)O</smiles> is a 1-alkyl-sn-glycero-3-phosphocholine in which the alkyl group is specified as (11Z)-octadecenyl. It has a role as a human xenobiotic metabolite. It is a lysophosphatidylcholine O-18:1 and a 1-alkyl-sn-glycero-3-phosphocholine.


The molecule <smiles>C=12C(=CC3=CC(O)=C(C(=C3C1O)O)C(N)=O)C(=C4C=CC=C(C4=C2O)O)C</smiles> <smiles>C=12C(=CC3=CC(O)=C(C(=C3C1O)O)C(N)=O)C(=C4C=CC=C(C4=C2O)O)C</smiles> is A member of the class of pretetramides in which the only additional substituent is a methyl group at position 6. It has the role of bacterial metabolite . Its functional parent is Pretetramid . It is a conjugate acid of 6-methylpretetramide(1-) . It is also related to or classified as pretetramide .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCC(C(=O)N[C@@H](COP(=O)([O-])O[C@@H]1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1OC2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)O)[C@@H](C(CCCCCCCCCCCCCC)O)O)O</smiles> is a mannosylinositol phosphorylceramide(1-) having a hexacosanoyl group amide-linked to a C18 phytosphingosine base, with hydroxylation at C-2 of the C26 very-long-chain fatty acid. Major species at pH 7.3. It is a conjugate base of a Man-1-2-Ins-1-P-Cer(t18:0/2-OH-26:0).


The molecule <smiles>C1=CC(=CC=C1C2=C([C@H](C3=C(C=C(C=C3O2)O)O)O)O)O</smiles> is a chromenol that is 2-(4-hydroxyphenyl)-4H-1-benzopyran carrying four additional hydroxy substituents at positions 3, 4, 5 and 7. It is a chromenol, an enol, a polyphenol and a secondary allylic alcohol. It is a conjugate acid of a (4S)-2,3-dehydroleucopelargonidin(1-).


The molecule <smiles>CCOC(=O)CN[C@H](C1CCCCC1)C(=O)N2CC[C@H]2C(=O)NCC3=CC=C(C=C3)/C(=N/O)/N</smiles> is a member of the class of azetidines that is melagatran in which the carboxylic acid group has been converted to the corresponding ethyl ester and in which the amidine group has been converted into the corresponding amidoxime. A prodrug for melagatran, ximelagatran was the first orally available direct thrombin inhibitor to be brought to market as an anticoagulant, but was withdrawn in 2006 following reports of it causing liver damage. It has a role as an anticoagulant, a prodrug, an EC 3.4.21.5 (thrombin) inhibitor and a serine protease inhibitor. It is a member of azetidines, an amidoxime, a secondary amino compound, an ethyl ester, a carboxamide, a tertiary carboxamide and a secondary carboxamide. It derives from a melagatran. It is a tautomer of a ximelagatran (hydroxylamine form).


The molecule <smiles>C(=C(/C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)\\F)\\C(=O)O</smiles> is a fluorotelomer that is dec-2-enoic acid substituted by fluoro groups at positions 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10 and 10 respectively. It has a role as a xenobiotic and a persistent organic pollutant. It is an alpha,beta-unsaturated monocarboxylic acid and a fluorotelomer.


The molecule <smiles>CC(C)[C@@H]1[C@@H]2[C@@H]([C@H]3CC(=C)[C@H](CC[C@@]([C@@H]2O3)(C)OC(=O)C)O)[C@]4(CO4)[C@H]([C@H]1OC(=O)C)OC(=O)C</smiles> is an eunicellin diterpenoid isolated from the soft coral Klyxum molle. It has a role as an anti-inflammatory agent and a coral metabolite. It is an acetate ester, a eunicellin diterpenoid, a macrocycle, an oxacycle and an epoxide.


The molecule <smiles>CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C</smiles> is a phosphatidylcholine 34:0. It has a role as a human xenobiotic metabolite. It derives from an icosanoic acid and a tetradecanoic acid.


The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@H]3CO[C@H]([C@@H]([C@H]3O)O)O[C@H]4CC[C@@]5([C@H]6CC[C@@]78[C@@H]9CC(CC[C@]9(CO7)[C@@H](C[C@]8([C@@]6(CC[C@H]5C4(C)C)C)C)O)(C)C)C)CO)O)O)O)O)O</smiles> is a triterpenoid saponin that is composed of (3beta,16alpha)-13,28-epoxyoleanane-3,16-diol having a alpha-L-Rhap-(1->2)-beta-D-Glcp-(1->4)-alpha-L-Arap moiety attached at position 3 by a glycosidic linkage. It is isolated from the whole plants of Ardisia japonica and exhibits significant cytotoxicity against a panel of human cancer cell lines. It has a role as an antineoplastic agent and a plant metabolite. It is a trisaccharide derivative, a bridged compound, a cyclic ether, a secondary alcohol, a hexacyclic triterpenoid and a triterpenoid saponin. It derives from a (3beta,16alpha)-13,28-epoxyoleanane-3,16-diol. It derives from a hydride of an oleanane.


The molecule <smiles>CC1=C2CC3=C(C(=C(N3)CC4=C(C(=C(N4)CC5=C(C(=C(N5)CC(=C1CCC(=O)O)N2)CCC(=O)O)C)C=C)C)C=C)C</smiles> is a member of porphyrinogens. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a conjugate acid of a protoporphyrinogen(2-).


The molecule <smiles>C[C@@H](C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])NC(=O)[C@@H](C)O[C@@H]1[C@H]([C@H](O[C@@H]([C@H]1O)CO)OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)NC(=O)C</smiles> is a UDP-N-acetylmuramoyl-L-alanyl-D-glutamate(4-) in which the muramoyl fragment has alpha-configuration at its anomeric centre; major species at pH 7.3. It is a conjugate base of an UDP-N-acetyl-alpha-muramoyl-L-alanyl-D-glutamic acid.


The molecule <smiles>C[C@@H]1[C@H](C[C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@@H]2O)COC)OC)NC(=O)C)O)O</smiles> is an amino disaccharide consisting of N-acetyl-6-O-methyl-beta-D-galactosamine having a beta-D-tyvelosyl residue attached at the 3-position and with the anomeric hydroxy group replaced by methoxy. It has a role as an epitope. It is an amino disaccharide and a methyl glycoside.


The molecule <smiles>ClC(C(O)C/C=C\CCCC(O)=O)/C=C\C(O)C/C=C\C/C=C\CC</smiles> <smiles>ClC(C(O)C/C=C\CCCC(O)=O)/C=C\C(O)C/C=C\C/C=C\CC</smiles> is 8,12-dihydroxy-9-chloro-5Z,10Z,14Z,17Z-eicosatetraenoic acid. It is also related to or classified as hydroxy fatty acid , polyunsaturated fatty acid .


The molecule <smiles>CCCC(=NOCC)C1=C(O)CC(CC1=O)C1CCCSC1</smiles> <smiles>CCCC(=NOCC)C1=C(O)CC(CC1=O)C1CCCSC1</smiles> is A beta-diketone that is cyclohexa-1,3-dione which is substituted at position 2 by an N-ethoxybutanimidoyl group and at position 5 by a tetrahydro-2H-thiopyran-3-yl group. A systemic herbicide effective against grasses, it is used in the cultivation of a variety of crops, including oil seed rape and potatoes. It has the role of herbicide . It has the role of agrochemical . It has the role of fatty acid synthesis inhibitor . It has the role of EC 6.4.1.2 (acetyl-CoA carboxylase) inhibitor . It is also related to or classified as enol  . It is also related to or classified as oxime O-ether  . It is also related to or classified as organosulfur heterocyclic compound , beta-diketone .


The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\CCCCCCCC(=O)OC[C@H](CO)O</smiles> is a 1-acyl-sn-glycerol where alpha-linolenoyl is the 1-acyl group. It is a 1-acyl-sn-glycerol and a 1-alpha-linolenoylglycerol. It is an enantiomer of a 3-alpha-linolenoyl-sn-glycerol.


The molecule <smiles>CSCCCCCC#[N+][O-]</smiles> is a nitrile oxide that is pentane in which two of the terminal methyl hydrogens at positions 1 and 5 have been replaced by oxidonitrile and methylsulfanyl groups. It has a role as an Arabidopsis thaliana metabolite. It is a nitrile oxide and a methyl sulfide. It derives from a hydride of a pentane.


The molecule <smiles>CC(C)CC(=O)N(C)CC(=O)O</smiles> is an N-acyl-amino acid resulting from the formal condensation of carboxy group of isovaleric acid with the amino group of sarcosine. It has a role as a human blood serum metabolite. It is a glycine derivative, a N-acyl-amino acid and a tertiary carboxamide.


The molecule <smiles>CC[C@]12CC(=C3[C@@]4([C@H]1N(CC4)C(=O)[C@H]5[C@@H]2O5)C6=CC(=C(C=C6N3)OC)O)C(=O)OC</smiles> is an indole alkaloid that is jerantinine C substituted by an epoxy group across positions 14 and 15. Isolated from Tabernaemontana corymbosa, it exhibits cytotoxicity against human KB cells. It has a role as a metabolite and an antineoplastic agent. It is an alkaloid ester, an aromatic ether, an indole alkaloid, a lactam, an epoxide, a member of phenols, a methyl ester and an organic heterohexacyclic compound. It derives from a jerantinine C.


The molecule <smiles>C(CSP(=O)([O-])[O-])[NH3+]</smiles> is an organic phosphorothioate anion that is the conjugate base of cysteamine S-phosphate, obtained by deprotonation of the two free thiophosohate OH groups and protonation of the amino group. It is a conjugate base of a cysteamine S-phosphate.


The molecule <smiles>C[C@]1(C[C@]23C[C@H]1CC[C@H]2[C@]45CC[C@@H]([C@]([C@H]4[C@@H]3C(=O)O)(C(=O)O5)C)O)O</smiles> is a C19-gibberellin, initially identified in Gibberella fujikuroi; it differs from gibberellin A1 in the absence of an OH group at C-7 and the substitution of the methylidene grouping at C-8 by alpha-OH and beta-Me groups (gibbane numberings). It is a C19-gibberellin, a lactone and a gibberellin monocarboxylic acid.


The molecule <smiles>CC(=O)OCCCC1=CC2=C(C=C1)OC(=C2)C3=CC4=C(C=C3)OCO4</smiles> is an acetate ester of 7-demethoxylegonol that has been isolated from the fruits of Styrax agrestis. It has a role as a plant metabolite. It is an acetate ester, a member of benzodioxoles and a member of 1-benzofurans. It derives from an egonol acetate. It derives from a hydride of a 1-benzofuran.


The molecule <smiles>C1=CC(=CC=C1/C=C/C(=C\\2/C(=C(C(=O)C(C2=O)([C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)/O)O</smiles> is a C-glycosyl compound that is 3,4,5-trihydroxycyclohexa-2,5-dien-1-one which is substituted by beta-D-glucosyl groups at positions 2 and 4, and by a p-hydroxycinnamoyl group at position 6. It is the main bioactive compound of a traditional Chinese medicine obtained from safflower (Carthamus tinctorius). It has a role as an anti-inflammatory agent, an antioxidant, a platelet aggregation inhibitor, an antineoplastic agent, a radical scavenger, an EC 3.2.1.48 (sucrose alpha-glucosidase) inhibitor, a neuroprotective agent and a plant metabolite. It is a C-glycosyl compound, a member of phenols, an enone and an enol.


The molecule <smiles>C[C@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5([C@@H](C[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)C)O)O)O)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)C)C)C)OC1</smiles> is a spirostanyl glycoside that is isolated from Ophiopogon japonicus and exhibits antioxidant properties. It has a role as an antioxidant and a plant metabolite. It is a monosaccharide derivative, a spirostanyl glycoside, a spiroketal, an alpha-L-rhamnoside, a beta-D-fucoside, a hexacyclic triterpenoid and a triterpenoid saponin. It derives from a hydride of a spirostan.


The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\CCCCCC(=O)[O-]</smiles> is a hexadecatrienoate that is the conjugate base of (7Z,10Z,13Z)-hexadecatrienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an all-cis-7,10,13-hexadecatrienoic acid.


The molecule <smiles>CCC(=O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O</smiles> is a purine ribonucleoside 5'-monophosphate consisting of adenosine 5'-monophosphate where one of the hydroxy groups of the phosphate has been condensed with propionic acid. It has a role as a mouse metabolite. It derives from an adenosine 5'-monophosphate and a propionic acid. It is a conjugate acid of a propanoyl-AMP(1-).


The molecule <smiles>CC(=O)NC(CCCNC(=O)N)C(=O)O</smiles> is an N-acetyl-amino acid that is the N(alpha)-acetyl derivative of citrulline. It is a member of ureas, a monocarboxylic acid and a N-acetyl-amino acid. It derives from a citrulline.


The molecule <smiles>C1=C(C=C(C(=C1Cl)N2C(=C(C(=N2)C#N)S(=O)C(F)(F)F)N)Cl)C(F)(F)F</smiles> is a member of the class of pyrazoles that is 1H-pyrazole that is substituted at positions 1, 3, 4, and 5 by 2,6-dichloro-4-(trifluoromethyl)phenyl, cyano, (trifluoromethyl)sulfinyl, and amino groups, respectively. It is a nitrile, a dichlorobenzene, a primary amino compound, a member of pyrazoles, a sulfoxide and a member of (trifluoromethyl)benzenes.


The molecule <smiles>CCCCCCCCCCCC(=O)CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OP(=O)(O)O)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC)OP(=O)(O)O)OCC[C@@H](CCCCCCC)OC)NC(=O)CCCCCCCCC/C=C\\CCCCCC)O)OCCCCCCCCCC</smiles> is a lipid A derivative used for the treatment of severe sepsis. It is a conjugate acid of an eritoran(4-).


The molecule <smiles>CC(CCC(O)=O)CC(O)=O</smiles> <smiles>CC(CCC(O)=O)CC(O)=O</smiles> is an alpha,omega-dicarboxylic acid that is adipic acid substituted with a methyl group at position C-3. It has the role of human urinary metabolite . Its functional parent is adipic acid . It is a conjugate acid of 3-methyladipate . It is a conjugate acid of 3-methyladipate(2-) . It is also related to or classified as dicarboxylic fatty acid , alpha,omega-dicarboxylic acid .


The molecule <smiles>C1=NC2=NC=NC(=C2N1)C(=O)NCC(=O)O</smiles> is a purine derivative that consists of glycine having a purin-6-oyl group attached to the amino function via an amide bond. It is a member of purines, a monocarboxylic acid amide and a N-acylglycine. It derives from a glycine.


The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@@]4(C[C@@H]([C@H]([C@@H](O4)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)CO)OC[C@@H]5[C@@H]([C@@H]([C@H]([C@H](O5)O)NC(=O)C)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)O)O)NC(=O)C)O)O)O</smiles> is beta-D-Gal-(1->3)-{alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc-(1->6)}-D-GalNAc in which the anomeric configuration of the GalNAc residue at the reducing end is alpha. It is a beta-D-Galp-(1->3)-{alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcNAc-(1->6)}-D-GalNAc and a glucosamine oligosaccharide.


The molecule <smiles>OC(=O)C(CC(O)=O)C</smiles> <smiles>OC(=O)C(CC(O)=O)C</smiles> is A dicarboxylic acid that is butanedioic acid substituted at position 2 by a methyl group. It is a conjugate acid of methylsuccinate . It is also related to or classified as dicarboxylic acid .


The molecule <smiles>C([C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O)NC1=C(C(=O)NC(=O)N1)N</smiles> is 5-O-Phosphono-D-ribitol in which the hydroxy group at position 1 is substituted by the 6-amino group of 5,6-diaminopyrimidine-2,4(1H,3H)-dione. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a ribitol phosphate, an alditol 5-phosphate and an aminouracil. It is a conjugate acid of a 5-amino-6-(5-phosphoribitylamino)uracil(2-).


The molecule <smiles>C1[C@H](OC2=C(C1=O)C=C(C=C2O)O)C3=CC=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)/C=C/C5=CC=C(C=C5)O)O)O)O</smiles> is a flavanone glycoside that is 6,8,4'-trihydroxyflavanone attached to a 6-O-[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]-beta-D-glucopyranosyl moiety at position 4' via a glycosidic linkage. Isolated from Leucas urticifolia, it acts as a cholinesterase inhibitor. It has a role as a metabolite and an EC 3.1.1.8 (cholinesterase) inhibitor. It is a dihydroxyflavanone, a beta-D-glucoside, a cinnamate ester and a flavanone glycoside. It derives from a trans-4-coumaric acid.


The molecule <smiles>CCN(CC)CCOC(=O)C1=CC=C(C=C1)N</smiles> is a benzoate ester, formally the result of esterification of 4-aminobenzoic acid with 2-diethylaminoethanol but formed experimentally by reaction of ethyl 4-aminobenzoate with 2-diethylaminoethanol. It has a role as a local anaesthetic, a central nervous system depressant, a peripheral nervous system drug and a drug allergen. It is a benzoate ester, a substituted aniline and a tertiary amino compound. It derives from a 2-diethylaminoethanol and a 4-aminobenzoic acid. It is a conjugate base of a procaine(1+).


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC[C@@H]2[C@H]([C@@H]([C@@H]([C@H](O2)OC[C@@H]3[C@H]([C@@H]([C@@H]([C@@H](O3)O[C@@H]4[C@H](O[C@H]([C@@H]([C@H]4O)NC(=O)C)O[C@@H]5[C@H](OC([C@@H]([C@H]5O)NC(=O)C)O)CO)CO)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)NC(=O)C)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)NC(=O)C)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)NC(=O)C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)NC(=O)C)O)O)CO)O)O</smiles> is an amino decasaccharide consisting of a tetrasaccharide chain of N-acetyl-beta-D-glucosamine, beta-D-mannose, N-acetyl-beta-D-glucosamine and N-acetyl-D-glucosamine residues, all linked sequentially (1->4), to the beta-D-mannose residue of which are also linked N-acetyl-beta-D-glucosaminyl-(1->6)-[N-acetyl-beta-D-glucosaminyl-(1->2)]-alpha-D-mannosyl and N-acetyl-beta-D-glucosaminyl-(1->4)-[N-acetyl-beta-D-glucosaminyl-(1->2)]-alpha-D-mannosyl units via (1->6) and (1->3) linkages respectively. It is a glucosamine oligosaccharide and an amino decasaccharide.


The molecule <smiles>C[C@@H](C(=O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N2C=NC3=C(N=CN=C32)N)COP(=O)(O)O)N</smiles> is an L-alanyl ester obtained by formal condensation of the carboxy group of L-alanine with the 3'-hydroxy group of AMP. It has a role as a Mycoplasma genitalium metabolite. It is a L-alanyl ester, an adenosine 5'-phosphate and a purine ribonucleoside 5'-monophosphate. It derives from an adenosine 5'-monophosphate.


The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)C4=CC=C(C=C4)I)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)C4=CC=C(C=C4)I)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> is tetraanion of 4-iodobenzoyl-CoA arising from deprotonation of phosphate and diphosphate functions. Its functional parent is 4-iodobenzoate . It is also related to or classified as acyl-CoA(4-)  .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)O[C@H](CO)COP(=O)([O-])OCC[NH3+]</smiles> is a 2-acyl-sn-glycero-3-phosphoethanolamine zwitterion obtained by transfer of a proton from the phosphate to the amino group of 2-hexadecanoyl-sn-glycero-3-phosphoethanolamine; major species at pH 7.3. It is a 2-acyl-sn-glycero-3-phosphoethanolamine zwitterion and a lysophosphatidylethanolamine zwitterion 16:0. It is a tautomer of a 2-hexadecanoyl-sn-glycero-3-phosphoethanolamine.


The molecule <smiles>CS(=O)(=O)O.C1CCC(CC1)C2=CC3=C(C=C2)N4CCN[C@@H]5C4=C3CCC5</smiles> is a methanesulfonate (mesylate) salt prepared from equimolar amounts of (S)-tetrindole and methanesulfonic acid. It contains a (S)-tetrindole(1+). It is an enantiomer of a (R)-tetrindole mesylate.


The molecule <smiles>C1=CC(=C(C=C1CCO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O</smiles> is a disaccharide derivative that consists of hydroxytyrosol in which the alcoholic hydroxy group is glycosylated with a 3-O-beta-D-glucopyranosyl-D-glucopyranosyl residue. Isolated from Picrorhiza scrophulariiflora, it exhibits antioxidant activity. It has a role as a metabolite and an antioxidant. It is a member of catechols and a disaccharide derivative. It derives from a hydroxytyrosol.


The molecule <smiles>C[C@H](CC1=CC=CC=C1)[NH+](C)CC#C.[Cl-]</smiles> is a hydrochloride and a terminal acetylenic compound. It has a role as an antiparkinson drug, a dopaminergic agent and an EC 1.4.3.4 (monoamine oxidase) inhibitor. It contains a (-)-selegiline(1+).


The molecule <smiles>C(=O)(C(C(F)(F)F)(OC(C(C(F)(F)F)(F)F)(F)F)F)O</smiles> is a perfluorinated compound that is 2-propoxypentanoic acid in which all 11 of the hydrogens attached to carbon atoms have been replaced by fluorine atoms. Used as an alternative to perfluorooctanoic acid in the fluoropolymer industry for years, its widespread environmental distribution, high bioaccumulation capability, and human exposure have caused great concern, particularly as its potential toxicity and health risk is still largely unknown. It is a monocarboxylic acid, a perfluorinated compound and an ether.


The molecule <smiles>COC1=C(C=CC(=C1)/C=C/C(=O)O[C@H]([C@H]([C@H]([C@@H](C(=O)O)O)O)O)C(=O)O)O</smiles> is o-Feruloylgalactaric acid in which the hydroxy proton replaced by the feruloyl group is the one at C-2 when the galactaric acid molecule is oriented in the D-configuration. It derives from a galactaric acid. It is a conjugate acid of a 2-(E)-O-feruloyl-D-galactarate(2-).


The molecule <smiles>CC(C)CCCCCCCCCCCC(CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O)O</smiles> is an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of 3-hydroxyisoheptadecanoyl-CoA. It is a long-chain fatty acyl-CoA(4-) and a 3-hydroxy fatty acyl-CoA(4-). It is a conjugate base of a 3-hydroxyisoheptadecanoyl-CoA.


The molecule <smiles>C1CN(CCN1CCOCCO)C2=NC3=CC=CC=C3SC4=CC=CC=C42</smiles> is a dibenzothiazepine, a N-alkylpiperazine and a N-arylpiperazine. It has a role as a serotonergic antagonist, a dopaminergic antagonist, a histamine antagonist, an adrenergic antagonist and a second generation antipsychotic.


The molecule <smiles>CCCCCCCCCCCCCC(CCCC(=O)O)OC(=O)CCCCCCC/C=C\\CCCCCC</smiles> is a fatty acid ester obtained by formal condensation of the carboxy group of (9Z)-hexadecenoic acid with the hydroxy group of 5-hydroxyoctadecanoic acid. It is a fatty acid ester and a monocarboxylic acid. It derives from a palmitoleic acid and a 5-hydroxyoctadecanoic acid. It is a conjugate acid of a 5-[(9Z)-hexadecenoyloxy]octadecanoate.


The molecule <smiles>C12C(=NC(=O)N1)NC(=O)NC2=O</smiles> is a uric acid. It is a tautomer of a 9H-purine-2,6,8-triol, a 1H-purine-2,6,8-triol, a 7H-purine-2,6,8-triol, a 2,6-dihydroxy-7,9-dihydro-8H-purin-8-one and a 7,9-dihydro-1H-purine-2,6,8(3H)-trione.


The molecule <smiles>C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3([C@@H]([C@@H]([C@@]2(C[C@@H](C1)O)[H])CC)O)[H])(CC[C@@]4([C@@H](CCC(O)=O)C)[H])[H])C)[H])C</smiles> <smiles>C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3([C@@H]([C@@H]([C@@]2(C[C@@H](C1)O)[H])CC)O)[H])(CC[C@@]4([C@@H](CCC(O)=O)C)[H])[H])C)[H])C</smiles> is A dihydroxy-5beta-cholanic acid that is chenodeoxycholic acid carrying an additional ethyl substituent at the 6alpha-position. A semi-synthetic bile acid which acts as a farnesoid X receptor agonist and is used for treatment of primary biliary cholangitis. It has the role of farnesoid X receptor agonist . It has the role of hepatoprotective agent . Its functional parent is chenodeoxycholic acid .  It is also related to or classified as 3alpha-hydroxy steroid  . It is also related to or classified as 7alpha-hydroxy steroid  . It is also related to or classified as dihydroxy-5beta-cholanic acid .


The molecule <smiles>C(CCCCC(=O)O)CCOC(C=1C=CC=CC1C(=O)O)=O</smiles> <smiles>C(CCCCC(=O)O)CCOC(C=1C=CC=CC1C(=O)O)=O</smiles> is A phthalic acid monoester resulting from the formal condensation of one of the carboxy groups of phthalic acid with the alcoholic hydroxy group of 8-hydroxyoctanoic acid. Its functional parent is 8-hydroxyoctanoic acid . It is also related to or classified as phthalic acid monoester .


The molecule <smiles>NC(=O)c1ccccc1Nc1ccnc(Nc2cccc(O)c2)n1</smiles> <smiles>NC(=O)c1ccccc1Nc1ccnc(Nc2cccc(O)c2)n1</smiles> is 2-({2-[(3-hydroxyphenyl)amino]pyrimidin-4-yl}amino)benzamide. It has the role of protein kinase inhibitor . It is also related to or classified as benzamides , aminopyrimidine .


The molecule <smiles>C1CC2C3C(C[S+]2C1)N(C(=O)N3CC4=CC=CC=C4)CC5=CC=CC=C5</smiles> is a complex heterocyclic sulfonium compound with an imidazolium core, used to treat hypertension. It has a role as a vasodilator agent, an antihypertensive agent, an anaesthesia adjuvant and a nicotinic antagonist.


The molecule <smiles>C=12C(=CC3=CC(O)=C(C(=C3C1O)[O-])C(N)=O)C(=C4C=CC=C(C4=C2O)O)C</smiles> <smiles>C=12C(=CC3=CC(O)=C(C(=C3C1O)[O-])C(N)=O)C(=C4C=CC=C(C4=C2O)O)C</smiles> is A phenolate anion that is the conjugate base of 6-methylpretetramide, obtained by deprotonation of the 1-hydroxy group. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is also related to or classified as phenolate anion .


The molecule <smiles>C1C(NC2=C(N1)N=C(NC2=O)N)CNC3=CC=C(C=C3)C(=O)NC(CCC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O</smiles> is a tetrahydrofolyl glutamate consisting of a tetrahydrofolyl group linked via an amide bond to a poly(gamma-glutamyl chain) It has a role as a mouse metabolite. It is a conjugate acid of a tetrahydrofolyl-poly(glutamate) macromolecule.


The molecule <smiles>CC(=O)CC(CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O)O</smiles> is an oxo- and hydroxy fatty acyl-CoA whose S-acyl component is derived from 3-hydroxy-5-oxohexanoic acid. It has a role as a mouse metabolite. It is a hydroxy fatty acyl-CoA and an oxo-fatty acyl-CoA. It derives from a hexanoyl-CoA and a 3-hydroxy-5-oxohexanoic acid.


The molecule <smiles>C[N+]1(CCC(C1)OC(=O)C(C2CCCC2)(C3=CC=CC=C3)O)C.[Br-]</smiles> is a quaternary ammonium salt composed of 3-{[cyclopentyl(hydroxy)phenylacetyl]oxy}-1,1-dimethylpyrrolidin-1-ium and bromide ions in a 1:1 ratio. It is a quaternary ammonium salt and an organic bromide salt.


The molecule <smiles>CCOC(=O)C1=CC=CC=C1C2=C3C=CC(=[N+](C)C)C=C3OC4=C2C=CC(=C4)N(C)C.[O-]Cl(=O)(=O)=O</smiles> is an organic perchlorate salt that has tetramethylrhodamine ethyl ester(1+) as the cation. It is used as a cell-permeant, cationic, red-orange fluorescent dye that is readily sequestered by active mitochondria. It has a role as a fluorochrome and a reagent. It is a xanthene dye and an organic perchlorate salt. It contains a tetramethylrhodamine ethyl ester(1+).


The molecule <smiles>C[C@]12CCC/C(=C\\C=C/3\\C[C@H](CCC3=C)O)/[C@@H]1CC[C@@H]2[C@](C)(CCCC(C)(C)O)O</smiles> is a hydroxycalciol that consists of vitamin D3 (calciol) carrying additional hydroxy groups at positions 20 (with S-configuration) and 25. It has a role as a human metabolite. It is a hydroxycalciol, a triol and a member of D3 vitamins.


The molecule <smiles>C(C=O)C(C(CO)O)O</smiles> is a hydroxyaldehyde that is pentanal carrying three hydroxy substituents at positions 3, 4 and 5. It is a deoxypentose, a hydroxyaldehyde and a triol. It derives from a hydride of a pentanal.


The molecule <smiles>C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4([C@@H]([C@H]([C@H]([C@@]5(C)CO)O)O)O)C)C)[C@@H]2[C@H]1C)C)C(=O)O</smiles> is a pentacyclic triterpenoid that is urs-12-ene substituted by hydroxy groups at positions 1, 2, 3 and 23 and a carboxy group at position 28 (the 1beta,2alpha,3alpha stereoisomer). Isolated from Weigela subsessilis, it exhibits anticomplement activity against complement induced hemolysis. It has a role as a metabolite. It is a pentacyclic triterpenoid, a monocarboxylic acid and a tetrol. It derives from a hydride of an ursane.


The molecule <smiles>C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])OP(=O)([O-])OC[C@@H]3C(=C([C@H]4[C@@H](O3)NC5=C(N4)C(=O)NC(=N5)N)[S-])[S-])O)O.[O-][Mo]=O.[Se-]</smiles> is an organophosphate oxoanion obtained by deprotonation of the diphosphate OH groups of Mo(VI)-oxido Se-molybdopterin cytosine dinucleotide(2-). It is an organophosphate oxoanion and a Mo-molybdopterin cofactor.


The molecule <smiles>C1[C@H]([C@@H]([C@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H](C(O2)O)O)O)O)O)O)O</smiles> is a disaccharide that is D-glucopyranose in which the hydroxy group at position 6 has been glycosylated by an alpha-D-xylopyranosyl group. It is a glycoside and a glycosylglucose. It derives from an alpha-D-xylose and a D-glucopyranose.


The molecule <smiles>CC(C1=CC2=C(O1)C(=O)C3=C(C2=O)C=CC=C3O)O</smiles> is a naphthofuran that is naphtho[2,3-b]furan-4,9-dione substituted by a hydroxy group at position 8 and a 1-hydroxyethyl group at position 2. Isolated from Tabebuia impetiginosa and Kigelia pinnata, it exhibits antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a naphthofuran, a member of phenols, a secondary alcohol and a member of p-quinones.


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)c1cc(O)c2ccccc2c1O</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)c1cc(O)c2ccccc2c1O</smiles> is an acyl-CoA(4-) that is the tetraanion of 1,4-dihydroxy-2-naphthoyl-CoA arising from deprotonation of phosphate and diphosphate functions. It is also related to or classified as acyl-CoA(4-)  .


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)NCCSSC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O</smiles> <smiles>CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSSC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O</smiles> is an organic disulfide arising from oxidative coupling of the thiol functions of coenzyme A and glutathione. Its functional parent is coenzyme A . It is a conjugate acid of CoA-glutathione(5-) .  It is also related to or classified as organic disulfide  . It is also related to or classified as glutathione derivative .


The molecule <smiles>C(CCC(O)(O)O)C/C=C\\C[C@H](CC/C=C/C=C\\[C@H](CCCC(=O)[O-])O)O</smiles> is a leukotriene anion that is the conjugate base of 10,11-dihydro-20,20,20-trihydroxyleukotriene B4, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 10,11-dihydro-20,20,20-trihydroxyleukotriene B4.


The molecule <smiles>CC(=O)OCC(=O)[C@]1(CC[C@@H]2[C@@]1(C[C@@H]([C@]3([C@H]2CCC4=CC(=O)CC[C@@]43C)F)O)C)O</smiles> is an acetate ester resulting from the formal condensation of the primary hydroxy group of fludrocortisone with acetic acid. A synthetic corticosteroid, it has glucocorticoid actions about 10 times as potent as hydrocortisone, while its mineralocorticoid actions are over 100 times as potent. It is used in partial replacement therapy for primary and secondary adrenocortical insufficiency in Addison's disease and for the treatment of salt-losing adrenal hyperplasia. It is an 11beta-hydroxy steroid, a 3-oxo-Delta(4) steroid, a 17alpha-hydroxy steroid, an acetate ester, a mineralocorticoid, a 20-oxo steroid, a fluorinated steroid and a tertiary alpha-hydroxy ketone. It derives from a fludrocortisone.


The molecule <smiles>CCCCCCCC/C=C\\C/C=C\\CCCCCCC(=O)[O-]</smiles> is an icosadienoate obtained by deprotonation of the carboxy group of (8Z,11Z)-icosadienoic acid; major species at pH 7.3. It is a conjugate base of an (8Z,11Z)-icosadienoic acid.


The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)NC(=O)C)O)CO)CO)O[C@@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)NC(=O)C)O)O)O)O</smiles> is an amino tetrasaccharide in which an alpha-L-fucosyl residue is linked (1->2) to the middle galactosyl residue of an N-acetyl-alpha-D-galactosaminyl-(1->4)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosamine trisaccharide. It has a role as an epitope. It is a galactosamine oligosaccharide, a glucosamine oligosaccharide and an amino tetrasaccharide.


The molecule <smiles>C/C=C/[C@@H]1C=C[C@@H]2C[C@@H](CC[C@H]2[C@]1(C)/C(=C/3\\C(=O)[C@@H](N(C3=O)C)CO)/[O-])C</smiles> is an organic anion resulting from the deprotonation of the enol moiety of equisetin. Major species at pH 7.3. It has a role as a quorum sensing inhibitor. It is a conjugate base of an equisetin.


The molecule <smiles>CCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C</smiles> is a C4-acylcarnitine that is the O-butanoyl derivative of carnitine. It has a role as a human metabolite. It is a C4-acylcarnitine and a butyrate ester. It derives from a butyric acid.


The molecule <smiles>Oc1cc2Oc3cc(O)c(Cl)cc3C3(OC(=O)c4c(Cl)cc(C(=O)ON5C(=O)CCC5=O)c(Cl)c34)c2cc1Cl</smiles> <smiles>Oc1cc2Oc3cc(O)c(Cl)cc3C3(OC(=O)c4c(Cl)cc(C(=O)ON5C(=O)CCC5=O)c(Cl)c34)c2cc1Cl</smiles> is A fluorescein compound having chlorine substituents in the 2'-, 4-, 7- and 7'-positions and a succinimidyloxycarbonyl substituent at the 6-position. It has the role of fluorochrome . Its functional parent is fluorescein (lactone form) . It is also related to or classified as xanthenes .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)O[C@@H]1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1OC2[C@H]([C@H]([C@@H]([C@H](O2)COP(=O)(O)OC3[C@@H]([C@H](C([C@H]([C@H]3O)O)O)O)O)O)O)O)O)O)O)O)[C@@H](C(CCCCCCCCCCCCCC)O)O</smiles> is an inositol phosphomannosylinositol phosphoceramide compound having an inositol 1-phosphoryl group linked to the mannose residue (at the 6-position) and a hexacosanoyl group amide-linked to a C18 phytosphingosine base, with no hydroxylation of the C26 very-long-chain fatty acid. It has a role as a Saccharomyces cerevisiae metabolite. It derives from a Man-1-2-Ins-1-P-Cer(t18:0/26:0). It is a conjugate acid of an Ins-1-P-6-Man-1-2-Ins-1-P-Cer(t18:0/26:0)(2-).


The molecule <smiles>C[C@H]1C(=O)N2[C@@H]3N1C(=O)[C@@H](C[C@@]3(C4=CC=CC=C42)O)N5C=NC6=CC=CC=C6C5=O</smiles> is an organic heterotetracyclic compound that consists of 4,5,5a,9c-tetrahydro-3H-2a,9b-diazacyclopenta[jk]fluorene-1,3(2H)-dione substituted by a hydroxy group at position 5, a methyl group at position 2 and a 4-oxoquinazolin-3(4H)-yl group at position 4 (the 2S,4R,5aS,9cS stereoisomer). It is a cytotoxic alkaloid isolated from the endophytic fungus Chaetomium. It has a role as a metabolite. It is an organic heterotetracyclic compound, a member of quinazolines, a lactam and an indole alkaloid.


The molecule <smiles>C1=CC=C2C(=C1)C(=CC(=O)N2)O</smiles> is a heteroaryl hydroxy compound that is 2-quinolone substituted at position 4 by a hydroxy group. It is a quinolone and a heteroaryl hydroxy compound.


The molecule <smiles>CC1=CC=CN2C1=[N+](C(=C(C2=O)C3=CC(=CC(=C3)Cl)Cl)[O-])CC4=CN=C(S4)Cl</smiles> is a pyridopyrimidine that is 9-methyl-2,4-dioxo-2H-pyrido[1,2-a]pyrimidine substituted at positions 1 and 3 by (2-chloro-1,3-thiazol-5-yl)methyl and 3,5-dichlorophenyl. A mesionic insecticide used for control of rice hoppers. It has a role as an agrochemical. It is an iminium betaine, an organochlorine insecticide, a dichlorobenzene, a member of 1,3-thiazoles and a pyridopyrimidine.


The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)C4=CC=CC=C4F)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)C4=CC=CC=C4F)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> is an acyl-CoA(4-) that is the tetraanion of 2-fluorobenzoyl-CoA, arising from deprotonation of phosphate and diphosphate functions; major microspecies at pH 7.3. Its functional parent is 2-fluorobenzoate . It is also related to or classified as acyl-CoA(4-)  .


The molecule <smiles>C([C@H]([C@@H]1[C@H]([C@@H]([C@@H](C(O1)OP(=O)([O-])[O-])O)O)O)O)O</smiles> is dianion of D-glycero-D-manno-heptose 1-phosphate arising from deprotonation of both phosphate OH groups. It is a conjugate base of a D-glycero-D-manno-heptose 1-phosphate.


The molecule <smiles>CCCCCCC[C@@H](CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O)O</smiles> is an (S)-3-hydroxyacyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of (S)-3-hydroxydecanoyl-CoA; major species at pH 7.3. It is a 3-hydroxydecanoyl-CoA(4-) and a (S)-3-hydroxyacyl-CoA(4-). It is a conjugate base of a (S)-3-hydroxydecanoyl-CoA.


The molecule <smiles>CC1=C(C=CC(=C1)C(C(F)(F)F)(C(F)(F)F)F)NC(=O)C2=C(C(=CC=C2)Cl)C(=O)NC(C)(C)C#N</smiles> is a dicarboxylic acid diamide obtained by formal condensation of the two carboxy groups of 2-chlorophthalic acid with the amino groups of 4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylaniline and 2-amino-2-methylpropanenitrile. It has a role as an insecticide and an agrochemical. It is a dicarboxylic acid diamide, an aromatic amide, an organofluorine compound, a member of monochlorobenzenes and a nitrile. It derives from a phthalic acid.


The molecule <smiles>[H][C@]12OP(O)(=O)O[C@@]1([H])[C@@H](O[C@@H]2COP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> <smiles>[H][C@]12OP(O)(=O)O[C@@]1([H])[C@@H](O[C@@H]2COP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> is A 2',3'-cyclic purine nucleotide that is AMP in which the hydroxy groups at the 2' and 3' positions have been converted into the corresponding cyclic phosphate. Its functional parent is adenosine 5'-monophosphate . It is also related to or classified as 2',3'-cyclic purine nucleotide , adenosine bisphosphate , adenyl ribonucleotide .


The molecule <smiles>CC1CC2C(CC3(C1C4C(C3O)O4)C)C(=C)C(=O)O2</smiles> is an azulenofuran that is decahydrooxireno[1,2]azuleno[6,5-b]furan-5(1aH)-one substituted by a hydroxy group at position 8, methyl groups at positions 2 and 7a and a methylidene group at position 6. It has a role as a plant metabolite. It is a sesquiterpene lactone and an azulenofuran.


The molecule <smiles>CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])[C@H](C(=O)NCCC(=O)NCCSC(=O)CCC4=CC(=CC=C4)O)O</smiles> is an acyl-CoA(4-) oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of 3-(m-hydroxyphenyl)propanoyl-CoA; major species at pH 7.3. It is a conjugate base of a 3-(m-hydroxyphenyl)propanoyl-CoA.


The molecule <smiles>CC(=O)O[C@@H]1CC[C@@]2([C@H]3CC[C@@H]4[C@H](CC[C@]4([C@@]3(CC[C@H]2C1(C)C)C)C)[C@](C)(C/C=C/C(C)(C)OO)O)C</smiles> is a tetracyclic triterpenoid (dammarane type) isolated from the stems of Aglaia abbreviata. It has a role as a plant metabolite and an antineoplastic agent. It is a tetracyclic triterpenoid, an acetate ester, a tertiary alcohol and a hydroperoxide.


The molecule <smiles>C1=CC=C(C=C1)C[NH2+]CCNCC2=CC=CC=C2</smiles> is an ammonium ion derivative. It is a conjugate base of a benzathine(2+). It is a conjugate acid of a benzathine.


The molecule <smiles>C([C@@H]1[C@@H]([C@@H]([C@H](C(O1)OP(=O)(O)O)O)O)O)O</smiles> is a D-galactose phosphate that consists of D-galactopyranose having a single phospho substituent located at the 1-position. It is an intermediate obtained during the the galactose metabolism. It has a role as a human metabolite and a fundamental metabolite. It derives from an aldehydo-D-galactose and a D-galactose.


The molecule <smiles>C1(=CC=C(N=C1)OC2=CC=C(C=C2)O[C@@H](C(O)=O)C)C(F)(F)F</smiles> <smiles>C1(=CC=C(N=C1)OC2=CC=C(C=C2)O[C@@H](C(O)=O)C)C(F)(F)F</smiles> is A 2-(4-{[5-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy)propanoic acid that has R configuration. It is the active enantiomer of the herbicide fluazifop and is the major metabolite of fluazifop-P-butyl. It has the role of agrochemical . It has the role of phenoxy herbicide . It has the role of EC 6.4.1.2 (acetyl-CoA carboxylase) inhibitor . It is also related to or classified as 2-(4-{[5-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy)propanoic acid  .


The molecule <smiles>CCC1=CN(CC=C1)CCC2=C(NC3=CC=CC=C32)C(=C)C(=O)OC</smiles> is a member of the class of indoles that is methyl 2-(1H-indol-2-yl)prop-2-enoate in which the indole moiety has been substituted at position 3 by a 2-(5-ethylpyridin-1(2H)-yl)ethyl group. An intermediate in the biosynthesis of aspidosperma and iboga alkaloids. It is a terpenoid indole alkaloid, a methyl ester, a dihydropyridine, a member of indoles, an alkaloid ester and an enamine. It is a conjugate base of a dehydrosecodine(1+).


The molecule <smiles>CC1=C(C(=O)C(=C(C1=O)OC)OC)CCCCCCCCCCO</smiles> is a member of the class of 1,4-benzoquinones which is substituted by methoxy groups at positions 2 and 3, by a methyl group at positions 5, and by a 10-hydroxydecyl group at positions 6. Initially developed for the treatment of Alzheimer's disease, benefits were modest; it was subsequently found to be of benefit for the symptomatic treatment of Friedreich's ataxia. It has a role as an antioxidant. It is a primary alcohol and a member of 1,4-benzoquinones.


The molecule <smiles>CCCCC/C=C\\CC(/C=C/C=C\\C/C=C\\C/C=C\\CCC(=O)[O-])OO</smiles> is a docosanoid anion that is the conjugate base of (4Z,7Z,10Z,12E,16Z)-14-hydroperoxydocosapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a docosanoid anion, a hydroperoxy fatty acid anion and a long-chain fatty acid anion. It derives from a (4Z,7Z,10Z,13Z,16Z)-docosapentaenoate. It is a conjugate base of a (4Z,7Z,10Z,12E,16Z)-14-hydroperoxydocosapentaenoic acid.


The molecule <smiles>CCCCCCCC/C=C\\C/C=C\\C=C\\C(=O)CCCC(=O)[O-]</smiles> is an icosanoid anion that is the conjugate base of (6E,8Z,11Z)-5-oxoicosatrienoic acid (5-oxo-ETrE), obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (6E,8Z,11Z)-5-oxoicosatrienoic acid.


The molecule <smiles>CC1=CC[C@H]([C@]([C@H]1CC[C@H]2C(=C)CC[C@@H]3[C@@]2(CC[C@@H](C3(C)C)O)C)(C)CCC(=O)OC)C(C)(C)O</smiles> is a triterpenoid of the class of onoceranoid-type terpenoids isolated from the twigs of Lansium domesticum. It has a role as an antibacterial agent and a plant metabolite. It is a diol, a triterpenoid and a methyl ester.


The molecule <smiles>Nc1ccc2c(-c3cc(ccc3C([O-])=O)C(O)=O)c3ccc(N)c(c3[o+]c2c1S([O-])(=O)=O)S([O-])(=O)=O</smiles> <smiles>Nc1ccc2c(-c3cc(ccc3C([O-])=O)C(O)=O)c3ccc(N)c(c3[o+]c2c1S([O-])(=O)=O)S([O-])(=O)=O</smiles> is the dianion of Alexa Fluor 488 para-isomer. It has the role of fluorochrome . It is also related to or classified as organosulfonate oxoanion  . It is also related to or classified as xanthene dye .


The molecule <smiles>CCCCCCCCCCC/C=C/C(=O)O</smiles> is a tetradecenoic acid having its double bond in the 2-position. It is a tetradecenoic acid and an alpha,beta-unsaturated monocarboxylic acid.


The molecule <smiles>CC1=CC[C@@H]2[C@@]([C@H]1CC/C=C(\\C)/CC/C=C(\\C)/CC[C@H](C(C)(C)O)O)(CCC(=O)C2(C)C)C</smiles> is a triterpenoid of the class of onoceranoid-type terpenoids isolated from the twigs of Lansium domesticum. It has a role as a metabolite, an antibacterial agent and a plant metabolite. It is a cyclic terpene ketone, a triterpenoid, a diol and a member of hexahydronaphthalenes.


The molecule <smiles>C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)CCCC(CO)O)COP(=O)(O)O)O</smiles> is a pyrimidine 2'-deoxyribonucleoside 5'-monophosphate having 5-(4,5-dihydroxypentyl)uracil as the nucleobase. It has a role as a Mycoplasma genitalium metabolite. It derives from a dUMP.


The molecule <smiles>C1=CC=C2C(=C1)C=CC3=C2C4=C(C=C3)C=C(C=C4)O</smiles> is a hydroxybenzo[c]phenanthrene that is benzo[c]phenanthrene in which the hydrogen at position 3 has been replaced by a hydroxy group. It has a role as a xenobiotic metabolite.


The molecule <smiles>C12=C(C[C@]3(C(C(O)=C(C([C@]3(C1=O)O)=O)C(N)=O)=O)[H])C(=C4C=CC=C(C4=C2O)O)C</smiles> <smiles>C12=C(C[C@]3(C(C(O)=C(C([C@]3(C1=O)O)=O)C(N)=O)=O)[H])C(=C4C=CC=C(C4=C2O)O)C</smiles> is A member of the class of tetracyclines that is anhydrotetracycline in which the dimethylamino group at position 4 has been replaced by a keto group. It has the role of bacterial metabolite . Its functional parent is anhydrotetracycline . It is a conjugate acid of 4-de(dimethylamino)-4-oxoanhydrotetracycline(1-) . It is also related to or classified as tertiary alpha-hydroxy ketone  . It is also related to or classified as tetracyclines .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@@H](/C=C/CCCCCCCCCC(C)C)O</smiles> is an N-acyl-15-methylhexadecasphing-4-enine-1-phosphocholine in which the acyl group has 25 carbons and 0 double bonds. It derives from a 15-methylhexadecasphing-4-enine.


The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)C4=CC=C(C=C4)Br)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)C4=CC=C(C=C4)Br)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> is tetraanion of 4-bromobenzoyl-CoA arising from deprotonation of phosphate and diphosphate functions. Its functional parent is 4-bromobenzoate . It is also related to or classified as acyl-CoA(4-)  .


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


The molecule <smiles>CCC(C(C(=O)O)N)O</smiles> is a non-proteinogenic amino-acid derivative that is norvaline (2-aminopentanoic acid) in which a hydrogen at position 3 is replaced by a hydroxy group. It is a non-proteinogenic amino acid derivative and a non-proteinogenic alpha-amino acid. It derives from a 2-aminopentanoic acid.


The molecule <smiles>C[C@]12CCC3C(C1CC[C@@H]2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)CCC5=CC(=O)CC[C@]35C</smiles> is a steroid glucosiduronic acid that is (8xi,9xi,14xi)-androst-4-en-3-one carrying a glucosiduronic acid residue at position 17beta. It is a steroid glucosiduronic acid, a beta-D-glucosiduronic acid, a 3-oxo steroid and an enone.


The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O[C@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@H]3[C@H]([C@@H]([C@H](O[C@H]3O[C@H]4[C@H]([C@@H]([C@H](O[C@@H]4O[C@H]5[C@H]([C@@H]([C@H](OC5O)CO)O)O)CO)O)O)CO)O)O)CO)O)O)O)O)O)O</smiles> is a mannopentaose comprising alpha-D-mannopyranose, beta-D-mannopyranose, beta-D-mannopyranose, alpha-D-mannopyranose and D-mannopyranose resideus joined in sequence by (1->2) glycosidic linkages. It derives from a beta-D-Manp-(1->2)-beta-D-Manp-(1->2)-alpha-D-Manp-(1->2)-Manp.


The molecule <smiles>CC(=O)Nc1ccc(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)cc1</smiles> <smiles>CC(=O)Nc1ccc(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)cc1</smiles> is A beta-D-glucosiduronic acid that is the O-glucuronide of paracetamol (acetaminophen). It has the role of drug metabolite . Its functional parent is beta-D-glucuronic acid . Its functional parent is paracetamol . It is a conjugate acid of acetaminophen O-beta-D-glucosiduronate . It is also related to or classified as beta-D-glucosiduronic acid .


The molecule <smiles>CC(C)(C)C(=O)OC1=C(C=C(C=C1)C(C[NH2+]C)O)OC(=O)C(C)(C)C</smiles> is an ammonium ion resulting from the protonation of the amino group of dipivefrin. It is a conjugate acid of a dipivefrin.


The molecule <smiles>C[C@]1(CCC[C@@]2([C@@H]1[C@@H]([C@]34[C@H]2CC[C@H](C3)C(=C)C4)C(=O)O)C=O)C(=O)O</smiles> is a C20-gibberellin that consists of a tetracyclic skeleton bearing two carboxy and a formyl group. It has a role as a plant metabolite. It is a dicarboxylic acid, an aldehyde and a C20-gibberellin. It is a conjugate acid of a gibberellin A24(2-).


The molecule <smiles>Br/C(/CC/C=C\CCCCCCCCCCCC)=C/CCCC(O)=O</smiles> <smiles>Br/C(/CC/C=C\CCCCCCCCCCCC)=C/CCCC(O)=O</smiles> is 6-bromo-docosa-5E,9Z-dienoic acid. It is also related to or classified as very long-chain fatty acid  .


The molecule <smiles>C[N+]1(CCC[C@@H]1C(=O)[O-])C</smiles> is an amino acid betaine that is D-proline zwitterion in which both of the hydrogens attached to the nitrogen are replaced by methyl groups. It derives from a D-prolinium. It is an enantiomer of a L-proline betaine.


The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCC(=O)[O-])O)O</smiles> is a hydroxy fatty acid ascaroside anion that is the conjugate base of oscr#12, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an oscr#12.


The molecule <smiles>CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)OC</smiles> is a diester that is diethyl succinate in which position 2 is substituted by a (dimethoxyphosphorothioyl)thio group. It is a diester, an ethyl ester and an organic thiophosphate.


The molecule <smiles>C1=C(C=C(C(=C1Cl)[O-])Cl)Cl</smiles> is a phenolate anion resulting from the deprotonation of the phenolic hydroxy group of 2,4,6-trichlorophenol. It is a conjugate base of a 2,4,6-trichlorophenol.


The molecule <smiles>C12=C(C[C@]3(C(C([O-])=C(C([C@]3(C1=O)O)=O)C(N)=O)=O)[H])C(=C4C=CC=C(C4=C2O)O)C</smiles> <smiles>C12=C(C[C@]3(C(C([O-])=C(C([C@]3(C1=O)O)=O)C(N)=O)=O)[H])C(=C4C=CC=C(C4=C2O)O)C</smiles> is an organic anion that is the conjugate base of 4-dedimethylamino-4-oxoanhydrotetracycline, obtained by deprotonation of the 2-hydroxy group. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is also related to or classified as organic anion .


The molecule <smiles>C1=CC=C(C=C1)CC2=NC(=CN=C2NC3(C(=O)OO3)CC4=CC=C(C=C4)O)C5=CC=C(C=C5)O</smiles> is a member of the class of oxidized luciferins that is obtained via formal oxidative cleavage of Oplophorus luciferin. It has a role as a member of oxidized luciferins. It is an aromatic amine, an organic peroxide, a polyphenol, an oxacycle, a member of pyrazines and a secondary amino compound. It derives from an Oplophorus luciferin.


The molecule <smiles>C1(=CC=C(N=C1)OC2=CC=C(C=C2)OC(C(O)=O)C)C(F)(F)F</smiles> <smiles>C1(=CC=C(N=C1)OC2=CC=C(C=C2)OC(C(O)=O)C)C(F)(F)F</smiles> is A monocarboxylic acid that is propanoic acid substituted by a 4-{[5-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy group at position 2.    It is also related to or classified as organofluorine compound  . It is also related to or classified as monocarboxylic acid , pyridines , aromatic ether .


The molecule <smiles>CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO[C@H]6[C@@H]([C@H]([C@@H](O6)CO)O)O)O)O)O)C</smiles> is a ginsenoside found in Panax notoginseng that is dammarane which is substituted by hydroxy groups at the 3beta, 12beta and 20 pro-S positions and in which the hydroxy group at position 20 has been converted to the corresponding alpha-L-arabinofuranosyl-beta-D-glucopyranoside. It has a role as a plant metabolite, a human xenobiotic metabolite and an antineoplastic agent. It is a beta-D-glucoside, a disaccharide derivative, a ginsenoside, a tetracyclic triterpenoid and a 3beta-hydroxy-4,4-dimethylsteroid. It derives from a (20S)-protopanaxadiol. It derives from a hydride of a dammarane.


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@@H]1O[C@@H]2[C@H]([C@@H](O[C@@H]([C@@H]2O)CO)O[C@H]3[C@H]([C@H](O[C@@H]([C@@H]3O)O)CO)O)NC(=O)C)CO)O)O</smiles> is a linear amino trisaccharide consisting of two alpha-(1->3)-linked N-acetyl-galactosamine units, which are in turn linked beta-(1->3) to an alpha-galactose unit at the reducing end. It is an amino trisaccharide and a galactosamine oligosaccharide.


The molecule <smiles>C1=CC=C2C(=C1)C(=C3C=CC=CC3=N2)N</smiles> is an aminoacridine that is acridine in which the hydrogen at position 9 is replaced by an amino group. A fluorescent dyd and topical antiseptic agent, it is used (usually as the hydrochloride salt) in eye drops for the treatment of superficial eye infections. It has a role as an antiinfective agent, an antiseptic drug, a fluorescent dye, a MALDI matrix material, an acid-base indicator and a mutagen. It is a member of aminoacridines and a primary amino compound. It is a conjugate base of a 9-aminoacridine(1+).


The molecule <smiles>C(C(C[NH3+])O)C(=O)[O-]</smiles> is zwitterionic form of gamma-amino-beta-hydroxybutyric acid having an anionic carboxy group and a protonated amino group. It is a conjugate acid of a 4-amino-3-hydroxybutanoate. It is a tautomer of a gamma-amino-beta-hydroxybutyric acid.


The molecule <smiles>CC[NH+](CC)CCNC(=O)C1=CC(=C(C=C1OC)N)Cl</smiles> is an ammonium ion obtained by protonation of the tertiary amino group of metoclopramide. It is a conjugate base of a metoclopramide(2+). It is a conjugate acid of a metoclopramide.


The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=CC(=NC2=O)N)O)O)OC(=O)CCCCCCC/C=C\\CCCCCCCC</smiles> is a CDP-diacylglycerol in which both phosphatidyl acyl groups are specified as oleoyl. It derives from an oleic acid. It is a conjugate acid of a CDP-1,2-dioleoyl-sn-glycerol(2-).


The molecule <smiles>O[P+](=O)O[P+](=O)[O-]</smiles> is a monovalent inorganic anion obtained by deprotonation of one of the two OH groups in diphosphoniic acid. It is a phosphorus oxoanion and a monovalent inorganic anion. It is a conjugate base of a diphosphonic acid. It is a conjugate acid of a diphosphonate(2-).


The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@H]2O)CCC4=C3C=CC(=C4)O</smiles> is an estradiol that is estra-1,3,5(10)-triene substituted by hydroxy groups at positions 3 and 17 (the 17alpha stereoisomer). It is a 17alpha-hydroxy steroid, a 3-hydroxy steroid and an estradiol.


The molecule <smiles>C(CC[C@]([C@@]1([C@]2([C@H](C[C@@]3([C@]4(CCC(C=C4C=C[C@]3([C@@]2(CC1)[H])[H])=O)C)[H])O)C)[H])(C)[H])(=O)SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]5O[C@@H](N6C7=C(C(=NC=N7)N)N=C6)[C@@H]([C@@H]5OP(O)(O)=O)O)(=O)O)(=O)O)(C)C)O)=O</smiles> <smiles>C(CC[C@]([C@@]1([C@]2([C@H](C[C@@]3([C@]4(CCC(C=C4C=C[C@]3([C@@]2(CC1)[H])[H])=O)C)[H])O)C)[H])(C)[H])(=O)SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]5O[C@@H](N6C7=C(C(=NC=N7)N)N=C6)[C@@H]([C@@H]5OP(O)(O)=O)O)(=O)O)(=O)O)(C)C)O)=O</smiles> is A steroidal acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 12alpha-hydroxy-3-oxochola-4,6-dien-24-oic acid. Its functional parent is 12alpha-hydroxy-3-oxochola-4,6-dien-24-oic acid . It is a conjugate acid of 12alpha-hydroxy-3-oxochola-4,6-dien-24-oyl-CoA(4-) . It is also related to or classified as steroidal acyl-CoA .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCCC[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-hydroxytriacontanoic acid [(R)-3-hydroxymelissic acid]. It is a (R)-3-hydroxyacyl-CoA, a 3-hydroxy fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It derives from a triacontanoic acid. It is a conjugate acid of a (R)-3-hydroxytriacontanoyl-CoA(4-).


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CC</smiles> is a phosphatidylcholine 36:5 in which the acyl groups specified at positions 1 and 2 are hexadecanoyl and (5Z,8Z,11Z,14Z,17Z)-eicosapentaenoyl respectively. It derives from a hexadecanoic acid and an all-cis-5,8,11,14,17-icosapentaenoic acid.


The molecule <smiles>C1=CC2=C(C=C1Cl)C3=C(C=CC(=C3O2)Cl)O</smiles> is a member of the class of dibenzofurans that is dibenzo[b,d]furan substituted by a hydroxy group at position 1 and chloro groups at positions 4 and 8 respectively. It is a member of dibenzofurans, an organochlorine compound and a member of phenols. It derives from a hydride of a dibenzofuran.


The molecule <smiles>Nc1ccc2c(-c3ccc(cc3C([O-])=O)C(O)=O)c3ccc(N)c(c3[o+]c2c1S([O-])(=O)=O)S([O-])(=O)=O</smiles> <smiles>Nc1ccc2c(-c3ccc(cc3C([O-])=O)C(O)=O)c3ccc(N)c(c3[o+]c2c1S([O-])(=O)=O)S([O-])(=O)=O</smiles> is the dianion of Alexa Fluor 488 meta-isomer. It has the role of fluorochrome . It is also related to or classified as organosulfonate oxoanion  . It is also related to or classified as xanthene dye .


The molecule <smiles>CC/C=C\\C[C@@H]([C@@H](/C=C/C=C/C=C\\C=C\\[C@H](C/C=C\\CCC(=O)O)O)O)O</smiles> is a member of the class of resolvins that is (4Z,8E,10Z,12E,14E,19Z)-docosahexaenoic acid carrying three hydroxy substituents at positions 7, 16 and 17 (the 7S,16R,17S-stereoisomer). It has a role as a human xenobiotic metabolite, an anti-inflammatory agent, an estrogen receptor agonist, an anti-obesity agent and a rat metabolite. It is a resolvin, a triol, a secondary allylic alcohol and a hydroxy polyunsaturated fatty acid. It is a conjugate acid of a resolvin D2(1-).


The molecule <smiles>C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@]4(C(=O)COP(=O)([O-])[O-])O)C)O.[Na+].[Na+]</smiles> is an organic sodium salt that is the disodium salt of cortisol phosphate. It contains a cortisol phosphate(2-).


The molecule <smiles>O=C(NCCC1=CC(O)=C(O)C=C1)CCCCCC/C=C\C/C=C\C/C=C\CCCCC</smiles> <smiles>O=C(NCCC1=CC(O)=C(O)C=C1)CCCCCC/C=C\C/C=C\C/C=C\CCCCC</smiles> is Dihomo-gamma-linolenoyl dopamine. Its functional parent is dopamine . It is also related to or classified as carboxamide  .


The molecule <smiles>CCCCC/C=C\\C/C=C\\C=C\\C=C\\[C@H]1[C@@H](O1)CCCC(=O)O</smiles> is a leukotriene that is the (5S,6S)-epoxy derivative of (7E,9E,11Z,14Z)-icosa-7,9,11,14-tetraenoic acid. It has a role as a mouse metabolite. It is a leukotriene, an oxylipin, an epoxy fatty acid, a polyunsaturated fatty acid and a long-chain fatty acid. It derives from an icosa-7,9,11,14-tetraenoic acid. It is a conjugate acid of a leukotriene A4(1-).


The molecule <smiles>C1CSCC([NH2+]1)C(=O)[O-]</smiles> is zwitterionic form of thiomorpholine-3-carboxylic acid arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3. It is a conjugate acid of a thiomorpholine-3-carboxylate. It is a tautomer of a thiomorpholine-3-carboxylic acid.


The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)C4=CC=C(C=C4)F)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)C4=CC=C(C=C4)F)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> is an acyl-CoA(4-) that is the tetraanion of 4-fluorobenzoyl-CoA, arising from deprotonation of phosphate and diphosphate functions; major microspecies at pH 7.3. Its functional parent is 4-fluorobenzoate . It is also related to or classified as acyl-CoA(4-)  .


The molecule <smiles>C1=CC(=CC(=C1)C(=O)[O-])C(=O)CC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)O</smiles> is a 5-oxo monocarboxylic acid anion that is the conjugate base of aminodeoxyfutalosine, arising from deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an aminodeoxyfutalosine.


The molecule <smiles>C(C(CS)O)O</smiles> is a thiol that is glycerol in which one of the primary hydroxy groups is replaced by a thiol group. It has a role as a vulnerary and a reducing agent. It is a thiol and a member of propane-1,2-diols.


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC</smiles> is a phosphatidylcholine 36:2 in which the acyl groups positions 1 and 2 are specified as octadecanoyl and (9Z,12Z)-octadecadienoyl respectively. It has a role as a mouse metabolite. It derives from a linoleic acid and an octadecanoic acid.


The molecule <smiles>CN1C(S(=O)(=O)CCC1=O)C2=CC=C(C=C2)Cl</smiles> is a 1,3-thiazine that is 1,3-thiazinan-4-one S,S-dioxide in which a hydrogen at position 2 is substituted by a 4-chlorophenyl group and the hydrogen attached to the nitrogen is substituted by methyl. A non-benzodiazepine muscle relaxant, it was used in the management of anxiety and in the treatment of muscle spasms until being discontinued worldwide by its manufacturer in 1996, due to rare but serious cutaneous reactions. It has a role as an anxiolytic drug, a muscle relaxant and an antipsychotic agent. It is a 1,3-thiazine, a lactam, a sulfone and a member of monochlorobenzenes.


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


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CC</smiles> is a phosphatidylcholine O-44:4 in which the alkyl and acyl groups specified at positions 1 and 2 are tetracosyl and (8Z,11Z,14Z,17Z)-icosatetraenoyl respectively. It is a phosphatidylcholine O-44:4 and a 2-acyl-1-alkyl-sn-glycero-3-phosphocholine. It derives from an all-cis-8,11,14,17-icosatetraenoic acid.


The molecule <smiles>C1=CC=C2C(=C1)C(=CN2)C/C(=N\\O)/SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N</smiles> is a glutathione conjugate in which the mercapto hydrogen of glutathione has been replaced by an N-hydroxy-2-(indol-3-yl)ethanimidoyl group. It is a member of indoles, a glutathione conjugate and a N-hydroxyimidothioate. It is a conjugate acid of an (E)-1-(glutathion-S-yl)-2-(indol-3-yl)acetohydroximate(1-).


The molecule <smiles>CC(=O)O[C@@H]1C[C@@H]2[C@]3(CCCC([C@@H]3CC[C@]2([C@H]4[C@]1(C5=C([C@@H](C4)OC)C(=O)O[C@H]5O)C)C)(C)C)C</smiles> is a scalarane sesterterpenoid isolated from the sponge, Hyattella species. It has a role as a metabolite. It is a scalarane sesterterpenoid, a gamma-lactone, an acetate ester and an organic heteropentacyclic compound.


The molecule <smiles>CN(CC(=O)O)C(=O)CN</smiles> is a dipeptide obtained by formal condensation of the carboxy group of glycine with the amino group of sarcosine. It is a tautomer of a glycylsarcosine zwitterion.


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCCCCC</smiles> is a straight-chain alkane comprising of 29 carbon atoms. It has a role as a plant metabolite and a volatile oil component.


The molecule <smiles>CSCCCCC(C(=O)O)N</smiles> is a sulfur-containing amino acid consisting of 2-aminohexanoic acid having a methylthio substituent at the 6-position. It is a sulfur-containing amino acid and a non-proteinogenic alpha-amino acid. It is a tautomer of a dihomomethionine zwitterion.


The molecule <smiles>CCCCC1=C(N=C(NC1=O)N(C)C)C</smiles> is a member of the class of aminopyrimidines that is 2-dimethylaminopyrimidine carrying methyl, butyl and hydroxy substituents at posiitons 4, 5 and 6 respectively. A fungicide first marketed in 1970, and used particularly in glasshouses to control powdery mildew, it is no longer approved for use within the European Union. It has a role as an antifungal agrochemical. It is an aminopyrimidine, a tertiary amino compound, a hydroxypyrimidine and a pyrimidine fungicide.


The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)C4=CC=CC(=C4)F)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)C4=CC=CC(=C4)F)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> is an acyl-CoA(4-) that is the tetraanion of 3-fluorobenzoyl-CoA, arising from deprotonation of phosphate and diphosphate functions; major microspecies at pH 7.3. Its functional parent is 3-fluorobenzoate . It is also related to or classified as acyl-CoA(4-)  .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)OCC2=CC=C(C=C2)C3CC3)O)O)[C@@H]([C@@H](CCCCCCCCCCCCCC)O)O</smiles> is a glycophytoceramide having a 4-O-(cyclopropylmethyl)-alpha-D-galactosyl residue at the O-1 position and a hexacosanoyl group attached to the nitrogen. One of a series of an extensive set of 4"-O-alkylated alpha-GalCer analogues evaluated (PMID:30556652) as invariant natural killer T-cell (iNKT) antigens. It derives from an alpha-D-galactose.


The molecule <smiles>C=[N+]1C(CNC2=C1C(=O)NC(=N2)N)CN</smiles> is an iminium ion with formula C8H13N6O, that is an intermediate in the biosynthesis of methanopterin by Methanocaldococcus jannaschii. It has a role as a bacterial metabolite.


The molecule <smiles>[N+](=O)([O-])[O-].[N+](=O)([O-])[O-].[Cd+2]</smiles> is an inorganic nitrate salt having Cd(2+) as the counterion. It has a role as a carcinogenic agent, a hepatotoxic agent and a genotoxin. It is a cadmium salt and an inorganic nitrate salt. It contains a cadmium(2+).


The molecule <smiles>C1=C[C@@H]([C@H]([C@H]([C@@H]1O)O)O)O</smiles> is a conduritol in which the hydroxy groups at positions 2, 3, and 4 are in a trans,trans,cis- relationship to that at position 1. It has a role as a metabolite.


The molecule <smiles>CC(C)CCC/C(=C/CC/C(=C/CC/C(=C\\CCC(C)CCOP(=O)([O-])O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)NC(=O)C)/C)/C)/C</smiles> is an organophosphate oxoanion that is the conjugate base of archaeal dolichyl N-acetyl-alpha-D-glucosaminyl phosphate arising from deprotonation of the phosphate OH group; major species at pH 7.3. Dolichol used by archaea is is generally much shorter (C55-C60) than that used by eukaryotes and may have additional saturation positions in the chain. It derives from an archaeal dolichol.


The molecule <smiles>C[C@H]1[C@@H]2CC[C@@H]1[C@@H](/C=C\\C=C\\C(=O)O[C@H]3CC[C@@H]4[C@@]3([C@@H]([C@@]5([C@@H](O5)[C@@H]6[C@]47[C@@H]([C@H]8[C@]([C@@H]6O[C@](O8)(O7)C9=CC=CC=C9)([C@](C2)(C)O)O)C)CO)O)O)OC(=O)C1=CC=CC=C1</smiles> is a diterpenoid of the class of daphnane-type terpenes. It is isolated from Trigonostemon reidioides and has been shown to exhibit insecticidal activity. It has a role as a metabolite and an insecticide. It is a benzoate ester, a diterpenoid, an epoxide, an ortho ester and a terpene lactone.


The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCCCC[C@H](CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O)O</smiles> is an (R)-3-hydroxyacyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (3R,18Z,21Z,24Z,27Z,30Z,33Z)-3-hydroxyhexatriacontahexaenoyl-CoA; major species at pH 7.3. It is a (R)-3-hydroxyacyl-CoA(4-) and an 11,12-saturated fatty acyl-CoA(4-). It is a conjugate base of a (3R,18Z,21Z,24Z,27Z,30Z,33Z)-3-hydroxyhexatriacontahexaenoyl-CoA.


The molecule <smiles>CC(=CCC/C(=C/CC1=C(C2=C(C=C1O)OC(=CC2=O)C3=CC=CC=C3)O)/C)C</smiles> is a dihydroxyflavone that is chrysin substituted by a geranyl group at position 6. It is a 7-hydroxyflavonol and a dihydroxyflavone. It derives from a chrysin.


The molecule <smiles>C([C@@H](C(=O)O)N)C(C(=O)O)C(=O)O</smiles> is a non-proteinogenic L-alpha-amino acid that is L-glutamic acid in which one of the gamma-hydrogens is substituted by a carboxy group. It is a tricarboxylic acid and a non-proteinogenic L-alpha-amino acid. It is a tautomer of a gamma-carboxy-L-glutamic acid zwitterion.


The molecule <smiles>CCOC(=O)C1=CC=CC=C1C2=C3C=CC(=[N+](C)C)C=C3OC4=C2C=CC(=C4)N(C)C</smiles> is an organic cation resulting from the conversion of the carboxylate group of tetramethylrhodamine to the corresponding ethyl ester. It has a role as a fluorochrome. It is an organic cation and a xanthene dye. It derives from a tetramethylrhodamine.


The molecule <smiles>CC(=CCC/C(=C/COC1=CC(=C2C(=C1)OC3=C(C2=O)C=C(C=C3)O)O)/C)C</smiles> is a member of the class of xanthones that is 9H-xanthene substituted by hydroxy group at positions 1 and 7, an oxo group at position 9 and a geranyloxy group at position 3. It has been isolated from the stems of Cratoxylum cochinchinense. It has a role as a metabolite and a plant metabolite. It is a member of xanthones, a member of phenols and an aromatic ether.


The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=CC(=C(C=C34)O)OC</smiles> is a 2-hydroxy steroid that is 2-hydroxyestrone in which the hydroxy group at position 3 has been converted to the corresponding methyl ether. It is a 2-hydroxy steroid, a 17-oxo steroid and an aromatic ether. It derives from a 2-hydroxyestrone.


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)[C@@H]([C@@H](CCCCCCCC2=CC=CC=C2)O)O</smiles> is an alpha-galactosylceramide in which the nitrogen carries a hexacosanamido group and C-4 carries in addition to a hydroxy function a 7-phenylhexyl group. Essentially a phytosphingosine analogue with a truncated lipid chain terminating in a benzene ring, it has been used in investigations on the binding affinity of glycolipids to CD1d molecules. It derives from an alpha-D-galactose.


The molecule <smiles>C1C=C(C(=O)[C@H]([C@@H]1CO)O)[O-]</smiles> is conjugate base of 5D-(5/6)-2,6-dihydroxy-5-(hydroxymethyl)cyclohex-2-en-1-one arising from selective deprotonation of the 2-hydroxy group; major species at pH 7.3. It is a conjugate base of a 5D-(5/6)-2,6-dihydroxy-5-(hydroxymethyl)cyclohex-2-en-1-one.


The molecule <smiles>C[C@@H]([C@H](P(=O)([O-])[O-])S)O</smiles> is an organophosphonate oxoanion obtained by deprotonation of the phosphonate OH groups of [(1R,2S)-2-hydroxy-1-thiopropyl]phosphonic acid; major species at pH 7.3. It is a conjugate base of a [(1R,2S)-2-hydroxy-1-thiopropyl]phosphonic acid.


The molecule <smiles>C1(C([O-])=O)=CC=C(Br)C=C1</smiles> <smiles>C1(C([O-])=O)=CC=C(Br)C=C1</smiles> is A bromobenzoate that is the conjugate base of 4-bromobenzoic acid; major microspecies at pH 7.3. Its functional parent is benzoate . It is also related to or classified as benzoates .


The molecule <smiles>O[C@H](CCCC(O)=O)CC\C=C\C=C\[C@H](O)C/C=C\CCCCC</smiles> <smiles>O[C@H](CCCC(O)=O)CC\C=C\C=C\[C@H](O)C/C=C\CCCCC</smiles> is 6,7-dihydro-12-epi-LTB4. It is also related to or classified as hydroxy fatty acid , polyunsaturated fatty acid .


The molecule <smiles>CCCCO</smiles> <smiles>CCCCO</smiles> is A primary alcohol that is butane in which a hydrogen of one of the methyl groups is substituted by a hydroxy group. It it produced in small amounts in humans by the gut microbes. It has the role of protic solvent . It has the role of mouse metabolite . It has the role of human metabolite . It is also related to or classified as short-chain primary fatty alcohol  .  It is also related to or classified as primary alcohol  . It is also related to or classified as alkyl alcohol .


The molecule <smiles>C[C@@H]1C[C@@H]([C@@H]2[C@]([C@H]1C=O)([C@@](CC2(C)C)(C)C=O)O)OC(=O)C</smiles> is a cytotoxic fungal metabolite isolated from plant tissues infected by phytopathogen Botrytis cinerea. It has a role as a mycotoxin.


The molecule <smiles>COC1=C2C(=CC3=C1OCO3)O[C@@H]([C@H](C2=O)O)C4=CC=CC=C4</smiles> is an extended flavonoid that consists of (2S)-flavanone substituted by a hydroxy group at position 3, a methoxy group at position 5 and a methylenedioxy group across positions 6 and 7. It has been isolated from Pisonia aculeata. It has a role as a plant metabolite. It is a member of dihydroflavonols, a monomethoxyflavanone, an extended flavonoid and a secondary alpha-hydroxy ketone.


The molecule <smiles>C[C@H](CCC(=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)[C@H]4CC[C@@H]5[C@@]4(CC[C@H]6[C@H]5CC[C@H]7[C@@]6(CCC(=O)C7)C)C</smiles> is a choloyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-oxocholan-24-oic acid. It derives from a 3-oxo-5beta-cholanic acid. It is a conjugate acid of a 3-oxocholan-24-oyl-CoA(4-).


The molecule <smiles>CC[C@H](C)[C@@H](C(=O)N[C@@H](C)C(=O)NC/C=C/[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC[C@H](CN)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)N)C(=O)NCC(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)O)N</smiles> is a glycopeptide that consists of (5R)-5-(beta-D-galactopyranosyloxy)lysyl, glycyl. alpha-glutamyl, glutaminyl, glycyl, prolyl, lysyl, glycyl, alpha-glutamyl and threonine residues coupled in sequence with an isostere-modified Ile-Ala-GlyPsi[(E)-CH=CH]Phe tetrapeptoid unit attached to the amino terminus.


The molecule <smiles>CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)C4C=CCC=C4)O</smiles> is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of cyclohexa-2,5-diene-1-carboxylic acid. It derives from a coenzyme A.


The molecule <smiles>CC/C=C\\C[C@H]1[C@H](C=CC1=O)CCCCCC(=O)O</smiles> is a carbocyclic fatty acid that is cyclopent-2-en-1-one which has been substituted at positions 4 and 5 by 5-carboxypentyl and (2ZZ)-pent-2-en-1-yl groups, respectively (the S,S stereoisomer). It is an intermediate in the synthesis of jasmonic acid from hexadecatrienoic acid. It is a carbocyclic fatty acid, an oxo fatty acid, an enone and a polyunsaturated fatty acid. It is a conjugate acid of a 6-{(1S,5S)-4-oxo-5-[(2Z)-pent-2-en-1-yl]cyclopent-2-en-1-yl}hexanoate.


The molecule <smiles>C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)O)O)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O</smiles> is a trisaccharide consisting of two alpha-D-glucopyranose residues and an alpha-D-galactopyranose residue joined in sequence by (1->2) and (1->3) glycosidic bonds. It derives from an alpha-D-Glcp-(1->2)-alpha-D-Glcp and an alpha-D-Glcp-(1->3)-alpha-D-Galp.


The molecule <smiles>C(=C/C(=O)[O-])\\C=C(\\C(=O)[O-])/N</smiles> is dicarboxylate anion of 2-aminomuconic acid; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of a 2-aminomuconic acid and a 2-ammoniomuconate(1-).


The molecule <smiles>C=12C(=CC3=C(C(O)=C(C(=C3C1O)O)C(N)=O)O)C(=C4C=CC=C(C4=C2O)O)C</smiles> <smiles>C=12C(=CC3=C(C(O)=C(C(=C3C1O)O)C(N)=O)O)C(=C4C=CC=C(C4=C2O)O)C</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 the role of bacterial metabolite . It is a conjugate acid of 4-hydroxy-6-methylpretetramide(1-) . It is also related to or classified as pretetramide .


The molecule <smiles>CC(C1CC(OC1=O)(C)C)OS(=O)(=O)C2=CC=C(C=C2)Cl</smiles> is a butan-4-olide having a [1-(4-chlorophenylsulfonyl)oxy]ethyl group at the 3-position and two methyl substituents at the 5-position. It is a butan-4-olide, an arenesulfonate ester and a member of monochlorobenzenes.


The molecule <smiles>C1=CC=C2C(=C1)C(=O)C3=CC(=C(C(=C3C2=O)O)O)O</smiles> is a trihydroxyanthraquinone that is anthracene-9,10-dione substituted by hydroxy groups at positions 1, 2 and 3. It has a role as a plant metabolite.


The molecule <smiles>C1C[C@H](N(C1)C2=C(C=C(C=C2)[N+](=O)[O-])[N+](=O)[O-])C(=O)N[C@@H](CCC(=O)N)C(=O)O</smiles> is a dipeptide consisting of L-proline substituted on nitrogen by a 2,4-dinitrophenyl group and connected to L-glutamine via a peptide bond. It contains a 2,4-dinitrophenyl group.


The molecule <smiles>CC(C)C(=C)C1=C(C=C(C2=C1OC3=C(C2=O)C=CC(=C3O)O)O)OC</smiles> is a member of the class of xanthones that is xanthone substituted by hydroxy groups at positions 1, 5 and 6, a methoxy group at position 3 and a 3-methylbut-1-en-2-yl group at position 4. Isolated from the stem barks of Garcinia vieillardii, it exhibits antioxidant activity. It has a role as a metabolite and an antioxidant. It is a member of xanthones, a member of phenols and an aromatic ether. It derives from a xanthone.


The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCCCC[C@H](CC(=O)O)O)O)O</smiles> is an omega-hydroxy fatty acid ascaroside that is oscr#24 in which the pro-R hydrogen beta to the carboxy group is replaced by a hydroxy group. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an omega-hydroxy fatty acid ascaroside, a 3-hydroxy carboxylic acid and a monocarboxylic acid. It derives from an oscr#24 and a (3R)-3,14-dihydroxymyristic acid. It is a conjugate acid of a bhos#24(1-).


The molecule <smiles>CC(C)C[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)O)N</smiles> is a tripeptide composed of L-leucine, L-leucine and L-tyrosine joined in sequence by peptide linkages. It derives from a L-tyrosine and a L-leucine.


The molecule <smiles>CC(C)N(C1=CC=CC=C1)C(=O)C(=O)O</smiles> is a monocarboxylic acid that is oxoacetic acid substituted by a phenyl(propan-2-yl)amino group at position 2. It is a metabolite of the herbicide propachlor. It has a role as a marine xenobiotic metabolite. It is an anilide and a monocarboxylic acid.


The molecule <smiles>C1=CC=C(C=C1)C(C2=CC=CC=C2)C3=CC=CC=C3</smiles> is a triarylmethane in which the three aryl groups are phenyl. It forms the basic skeleton of several synthetic dyes. It has a role as a xenobiotic and an environmental contaminant.


The molecule <smiles>CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CC=C(C=C3)O)N)C(=O)O)C</smiles> is a penicillin in which the substituent at position 6 of the penam ring is a 2-amino-2-(4-hydroxyphenyl)acetamido group. It has a role as an antibacterial drug. It is a penicillin and a penicillin allergen. It is a conjugate acid of an amoxicillin(1-).


The molecule <smiles>CCCC(=O)NCC(=O)O</smiles> is a N-acylglycine obtained by formal condensation of the carboxy group of butyric acid with the amino group of glycine. It has a role as a human urinary metabolite. It derives from a butyric acid. It is a conjugate acid of a butyrylglycinate.


The molecule <smiles>CC1CC(C)(C)Nc2c1cc1c(-c3ccc(cc3C(O)=O)C(=O)ON3C(=O)CCC3=O)c3ccc(=[NH2+])c(c3oc1c2S(O)(=O)=O)S([O-])(=O)=O</smiles> <smiles>CC1CC(C)(C)Nc2c1cc1c(-c3ccc(cc3C(O)=O)C(=O)ON3C(=O)CCC3=O)c3ccc(=[NH2+])c(c3oc1c2S(O)(=O)=O)S([O-])(=O)=O</smiles> is the 5-succinimidyloxycarbonyl isomer of Alexa Fluor 514. It has the role of fluorochrome . It is also related to or classified as Alexa Fluor 514 .


The molecule <smiles>CNC(=O)[C@@]1(C(=O)C2=C(C3=C(C4=C(N31)C=CC(=C4)Cl)OC)NC5=C2C=C(C=C5)Cl)O</smiles> is an organic heteropentacyclic compound that is 7,12-dihydro-6H-pyrido[1,2-a:3,4-b']diindole substituted by chloro groups at positions 2 and 9, a hydroxy group and an N-methyl carbamyl group at position 6, a methoxy group at position 13, and an oxo group at position 7 (the 6R stereoisomer). It is isolated from the culture broth of Streptomyces uncialis. It is a cladoniamide, an organic heteropentacyclic compound, an organochlorine compound, a tertiary alcohol and a secondary carboxamide.


The molecule <smiles>C[NH+]1CCC(=C2C3=C(CCC4=CC=CC=C42)SC=C3)CC1</smiles> is an ammonium ion that results in the protonation of the nitrogen atom of pizotifen. It is a benzocycloheptathiophene and an ammonium ion derivative. It is a conjugate acid of a pizotifen.


The molecule <smiles>CC1(C)C(C=C(Cl)Cl)C1C(=O)OC(C#N)c1ccc(F)c(Oc2ccccc2)c1</smiles> <smiles>CC1(C)C(C=C(Cl)Cl)C1C(=O)OC(C#N)c1ccc(F)c(Oc2ccccc2)c1</smiles> is A carboxylic ester obtained by formal condensation between 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarboxylic acid and (4-fluoro-3-phenoxyphenyl)(hydroxy)acetonitrile. It has the role of agrochemical . It has the role of pyrethroid ester insecticide . Its functional parent is 3-(2,2-dichlorovinyl)-2,2-dimethylcyclopropanecarboxylic acid . It is also related to or classified as nitrile  .  It is also related to or classified as organochlorine compound  . It is also related to or classified as organofluorine compound  . It is also related to or classified as aromatic ether , cyclopropanecarboxylate ester .


The molecule <smiles>CCOC(=O)C(C#N)C1=CC=CC=C1</smiles> is an alpha-substituted cyanoacetate ester that consists of ethyl cyanoacetate bearing an alpha-phenyl substituent. It is an alpha-substituted cyanoacetate ester and an ethyl ester.


The molecule <smiles>OCCCCCCCC(O)=O</smiles> <smiles>OCCCCCCCC(O)=O</smiles> is an omega-hydroxy fatty acid that is caprylic acid in which one of the hydrogens of the terminal methyl group is replaced by a hydroxy group. Its functional parent is octanoic acid . It is also related to or classified as omega-hydroxy-medium-chain fatty acid  . It is also related to or classified as straight-chain fatty acid .


The molecule <smiles>CC1CC(C)(C)Nc2c1cc1c(-c3cc(ccc3C(O)=O)C(=O)ON3C(=O)CCC3=O)c3ccc(=[NH2+])c(c3oc1c2S(O)(=O)=O)S([O-])(=O)=O</smiles> <smiles>CC1CC(C)(C)Nc2c1cc1c(-c3cc(ccc3C(O)=O)C(=O)ON3C(=O)CCC3=O)c3ccc(=[NH2+])c(c3oc1c2S(O)(=O)=O)S([O-])(=O)=O</smiles> is the 6-succinimidyloxycarbonyl isomer of Alexa Fluor 514. It has the role of fluorochrome . It is also related to or classified as Alexa Fluor 514 .


The molecule <smiles>CCCCC[C@@H](/C=C/C=C\\C/C=C\\C/C=C\\CCCC(=O)O)O</smiles> is an optically active form of 15-HETE having 15(S)-configuration.. It has a role as a human metabolite and a mouse metabolite. It is a conjugate acid of a 15(S)-HETE(1-). It is an enantiomer of a 15(R)-HETE.


The molecule <smiles>CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)O</smiles> is a 1-acyl-sn-glycerol 3-phosphate in which the 1-acyl substituent is specified as heptadecanoyl. It derives from a heptadecanoic acid. It is a conjugate acid of a 1-heptadecanoyl-sn-glycero-3-phosphate(2-).


The molecule <smiles>C[C@@H](C1=CC=CC=C1)C(=O)C(=O)O</smiles> is a 2-oxo monocarboxylic acid that is pyruvic acid in which two of the methyl hydrogens are substituted by phenyl and methyl groups (the S-enantiomer). It derives from a pyruvic acid. It is a conjugate acid of a (3S)-3-methyl-2-oxo-3-phenylpropanoate.


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NCC(=O)O</smiles> is an N-acylglycine in which the acyl group is specified as hexacosanoyl. It has a role as a human blood serum metabolite and a human urinary metabolite. It is a N-acylglycine and a fatty amide. It derives from a hexacosanoic acid. It is a conjugate acid of a N-hexacosanoylglycinate.


The molecule <smiles>[Li+].[Li+].Nc1ccc2c(-c3cc(ccc3C([O-])=O)C(O)=O)c3ccc(N)c(c3[o+]c2c1S([O-])(=O)=O)S([O-])(=O)=O</smiles> <smiles>[Li+].[Li+].Nc1ccc2c(-c3cc(ccc3C([O-])=O)C(O)=O)c3ccc(N)c(c3[o+]c2c1S([O-])(=O)=O)S([O-])(=O)=O</smiles> is the 6-isomer of Alexa Fluor 488. It has the role of fluorochrome . It is also related to or classified as Alexa Fluor 488 .


The molecule <smiles>CCCCCCCCCCCCCCCC[C@H]([C@H]([C@H](COP(=O)([O-])[O-])[NH3+])O)O</smiles> is an anionic C20 phospholipid obtained by deprotonation of the phosphate OH groups and protonation of the amino group of C20 phytosphingosine 1-phosphate; major species at pH 7.3. It derives from a C20 phytosphingosine(1+). It is a conjugate acid of a C20 phytosphingosine 1-phosphate.


The molecule <smiles>O1C([C@H](OC(=O)/C=C/C2=CC=C(O)C=C2)C(OC(=O)C)[C@H](OC(=O)C)[C@@H]1OC3=C(OC=4C(C3=O)=C(O)C=C(O)C4)C5=CC=C(O)C=C5)C</smiles> <smiles>O1C([C@H](OC(=O)/C=C/C2=CC=C(O)C=C2)C(OC(=O)C)[C@H](OC(=O)C)[C@@H]1OC3=C(OC=4C(C3=O)=C(O)C=C(O)C4)C5=CC=C(O)C=C5)C</smiles> is Kaempferol 3-(2'',3''-diacetyl-4''-p-coumarylrhamnoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>CCC[C@H](CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O)O</smiles> is a 3-hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (R)-3-hydroxyhexanoic acid. It is a 3-hydroxy fatty acyl-CoA, a (R)-3-hydroxyacyl-CoA and a medium-chain fatty acyl-CoA. It derives from a hexanoic acid. It is a conjugate acid of a (R)-3-hydroxyhexanoyl-CoA(4-).


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@@H](/C=C/CCCCCCCCCC(C)C)O</smiles> is an N-acyl-15-methylhexadecasphing-4-enine-1-phosphocholine in which the acyl group has 26 carbons and 0 double bonds. It derives from a 15-methylhexadecasphing-4-enine.


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)[O-]</smiles> is an ultra-long-chain fatty acid anion that is the conjugate base of tetratriacontanoic aacid, obtained by deprotonation of the carboxy group. It is a straight-chain saturated fatty acid anion and an ultra-long-chain fatty acid anion. It is a conjugate base of a tetratriacontanoic acid.


The molecule <smiles>CC(C)CC(=O)C1=C(C(=C(C(=C1O)CC=C(C)C)O)CC=C(C)C)O</smiles> is a 2-acyl-4,6-diprenylphloroglucinol in which the acyl group is specified as 3-methylbutanoyl. It has a role as a plant metabolite.


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC[C@@H]2[C@H]([C@@H]([C@H](C(O2)O)NC(=O)C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)NC(=O)C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)NC(=O)C)CO)O)O</smiles> is a branched amino tetrasaccharide in which three N-acetyl-beta-D-glucosamine residues are linked (1->3), (1->4) and (1->6) to an N-acetyl-D-glucosamine residue with unspecified configuration at its anomeric centre. It has a role as an epitope. It is an amino tetrasaccharide and a glucosamine oligosaccharide.


The molecule <smiles>O.O.[O-]S(=O)(=O)[O-].[Mn+2]</smiles> is a hydrate that is the dihydrate form of manganese(II) sulfate. It has a role as a nutraceutical. It is a hydrate, a manganese molecular entity and a metal sulfate. It contains a manganese(II) sulfate.


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)c1cc(O)c2ccccc2c1O</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)c1cc(O)c2ccccc2c1O</smiles> is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 1,4-dihydroxy-2-naphthoic acid. It has the role of Escherichia coli metabolite . Its functional parent is 1,4-dihydroxy-2-naphthoic acid . It is a conjugate acid of 1,4-dihydroxy-2-naphthoyl-CoA(4-) . It is also related to or classified as acyl-CoA  . It is also related to or classified as naphthohydroquinone  .


The molecule <smiles>CC1=C(C(=CC=C1)C)NC(=O)CN2CCN(CC2)CC(COC3=CC=CC=C3OC)O</smiles> is an aromatic amide obtained by formal condensation of the carboxy group of 2-{4-[2-hydroxy-3-(2-methoxyphenoxy)propyl]piperazin-1-yl}acetic acid with the amino group of 2,6-dimethylaniline. It is a monocarboxylic acid amide, an aromatic amide, a N-alkylpiperazine, a secondary alcohol and a monomethoxybenzene.


The molecule <smiles>C[C@H]1[C@@H]([C@@H](C[C@H](O1)O[C@H]2[C@H]3C(=O)N[C@@H](C4=C(C(=CC(=C4)O)O[C@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C6=C(C=CC(=C6)[C@H](C(=O)N3)NC(=O)[C@H]7C8=CC(=C(C(=C8)OC9=CC=C2C=C9)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COC1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O)O)O)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)CO)O)O)O[C@H]1[C@H]([C@@H]([C@@H](CO1)O)O)O)OC1=CC=C(C=C1)[C@H]([C@@H]1C(=O)N[C@@H](C2=CC(=C(C(=C2)OC2=C(C=CC(=C2)[C@H](C(=O)N1)N)O)C)O)C(=O)N7)O)O)C(=O)OC)N)O</smiles> is a heterodetic cyclic peptide that is produced by species of Amycolatopsis and Nocardia. It has a role as an antibacterial drug, a platelet-activating factor receptor agonist, a bacterial metabolite and an antimicrobial agent. It is a tetrasaccharide derivative, a macrocycle, a heterodetic cyclic peptide and a glycopeptide.


The molecule <smiles>CC(C(=C)C(=O)O)C(=O)O</smiles> is a dicarboxylic acid that is succinic acid substituted by a methylene group at position 2 and a methyl group at position 3. It is a dicarboxylic acid and an olefinic compound. It derives from a succinic acid. It is a conjugate acid of a 2-methylene-3-methylsuccinate(2-).