anonymous041/ChEBI-Augmented huggingface dataset:
The molecule Nc1nc2n(CCC(CO)CO)cnc2c(=O)[nH]1 Nc1nc2n(CCC(CO)CO)cnc2c(=O)[nH]1 is A member of the class of 2-aminopurines that is guanine in which the hydrogen at position 9 is substituted by a 4-hydroxy-3-(hydroxymethyl)but-1-yl group. An antiviral drug, it is administered topically for treatment of herpes labialis. A prodrug, famciclovir, is used for oral administration. It has the role of antiviral drug . Its functional parent is guanine . It is also related to or classified as 2-aminopurines  . It is also related to or classified as propane-1,3-diols .
The molecule CCCCC/C=C\\C=C\\O/C=C/CCCCCCC(=O)[O-] is an oxo fatty acid anion and the conjugate base of colneleic acid, arising from deprotonation of the carboxylic acid group. It is an oxa fatty acid anion, a long-chain fatty acid anion, a straight-chain fatty acid anion and a polyunsaturated fatty acid anion. It is a conjugate base of a colneleic acid.
The molecule Oc1cc(O)c2c(c1)oc(-c1ccccc1)c(O)c2=O Oc1cc(O)c2c(c1)oc(-c1ccccc1)c(O)c2=O is A 7-hydroxyflavonol with additional hydroxy groups at positions 3 and 5 respectively; a growth inhibitor of breast tumor cells. It has the role of antimicrobial agent . It has the role of EC 3.1.1.3 (triacylglycerol lipase) inhibitor . It has the role of plant metabolite .  It is also related to or classified as 7-hydroxyflavonol  . It is also related to or classified as trihydroxyflavone .
The molecule C1=CC(=C(C=C1/C=C/C(=O)O)OS(=O)(=O)O)O is an aryl sulfate that is trans-caffeic acid in which the phenolic hydrogen at position 3 is replaced by a sulfo group. A metabolite from coffee. It has a role as a human xenobiotic metabolite, a human blood serum metabolite and a human urinary metabolite. It is a monohydroxycinnamic acid and an aryl sulfate. It derives from a trans-caffeic acid. It is a conjugate acid of a caffeic acid 3-sulfate(2-).
The molecule Oc1cc(O)c2c(c1)oc1c(O)cccc1c2=O Oc1cc(O)c2c(c1)oc1c(O)cccc1c2=O is A member of the class of  xanthones that is xanthone substituted by hydroxy groups at positions 1, 3 and 5. It has been isolated from Anaxagorea luzonensis. It has the role of plant metabolite . It is also related to or classified as polyphenol , xanthones .
The molecule CCCCCCCCCCCCCCCC(=O)OC[C@H](O)COP([O-])(=O)OC[C@@H](O)CO CCCCCCCCCCCCCCCC(=O)OC[C@H](O)COP([O-])(=O)OC[C@@H](O)CO is A 3-acyl-sn-glycero-1-phospho-(1'-sn-glycerol)(1-) in which the acyl group is specified as hexadecanoyl (palmitoyl); major species at pH 7.3. It is also related to or classified as a 3-acyl-sn-glycero-1-phospho-(1'-sn-glycerol)(1-)  .
The molecule C1CCC(C1)CC#CC2=CC=C(C=C2)[C@H]3[C@H]4CN(CC(=O)N4[C@H]3CO)C(=O)CC5=CC=CC=N5 C1CCC(C1)CC#CC2=CC=C(C=C2)[C@H]3[C@H]4CN(CC(=O)N4[C@H]3CO)C(=O)CC5=CC=CC=N5 is (6S,7S,8R)-7-[4-(3-cyclopentylprop-1-ynyl)phenyl]-8-(hydroxymethyl)-4-[1-oxo-2-(2-pyridinyl)ethyl]-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes , ring assembly , azetidines .
The molecule CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])[O-])OC(=O)CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC is a phosphatidate(2-) obtained by deprotonation of both phosphate OH groups of 1-stearoyl-2-arachidonoylphosphatidic acid; major species at pH 7.3. It is a conjugate base of a 1-stearoyl-2-arachidonoylphosphatidic acid.
The molecule C[NH+]1CCC2=CC(=C(C=C2[C@H]1CC3=CC=C(C=C3)O)O)OC is the conjugate acid of (R)-N-methylcoclaurine arising from protonation of the tertiary amino group; major species at pH 7.3. It is a conjugate acid of a (R)-N-methylcoclaurine.
The molecule C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C)C(=O)C C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C)C(=O)C is N-[(5S,6R,9S)-8-acetyl-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-methoxyacetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule [O-][N+](=O)c1ccc(cc1)[N+]([O-])=O [O-][N+](=O)c1ccc(cc1)[N+]([O-])=O is A dinitrobenzene carrying nitro groups at positions 1 and 4. It is also related to or classified as dinitrobenzene  .
The molecule C1CC(=O)N2CCC3=CC=CC1=C32 is a pyrroloquinoline that is 1,2,5,6-tetrahydro-4H-pyrrolo[3,2,1-ij]quinoline in which the hydrogens at position 4 are replaced by an oxo group. A fungicide used to control rice blast, it is not approved wof use within the European Union. It has a role as a melanin synthesis inhibitor and an antifungal agrochemical. It is a pyrroloquinoline and a delta-lactam.
The molecule C1=CC=C(C=C1)NN2C=NC(=C2N)C#N is an aminoimidazole that is 5-amino-1H-imidazole which is substituted at positions 1 and 4 by anilino and cyano groups, respectively. It is an aminoimidazole, a nitrile, a primary amino compound and a secondary amino compound.
The molecule [H][C@]12C=C(C)CC[C@@]1([H])[C@@](C)(O)CC[C@@H]2C(C)C [H][C@]12C=C(C)CC[C@@]1([H])[C@@](C)(O)CC[C@@H]2C(C)C is A cadinane sesquiterpenoid that consists of 1,6-dimethyl-4-(propan-2-yl)-1,2,3,4,4a,7,8,8a-octahydronaphthalene having a hydroxy substituent at position 1 and (1S,4R,4aS,8aR)-configuration. It has the role of antineoplastic agent . It has the role of plant metabolite . It has the role of fungal metabolite .   It is also related to or classified as tertiary alcohol  . It is also related to or classified as octahydronaphthalenes , cadinane sesquiterpenoid .
The molecule CCC(C)CCCCCCCCCCCCCCCCCCCCCCCCCCCO is an ultra-long-chain primary fatty alcohol that is triacontan-1-ol substituted by a methyl group at position 28. It derives from a triacontan-1-ol.
The molecule CCN(CC1=CC(=CC=C1)S(=O)(=O)[O-])C2=CC=C(C=C2)C(=C3C=CC(=[N+](CC)CC4=CC(=CC=C4)S(=O)(=O)[O-])C=C3)C5=C(C=C(C=C5)O)S(=O)(=O)[O-] is an organosulfonate oxoanion obtained by the removal of three protons from Fast green FCF(1+). It is a conjugate base of a Fast green FCF(1+).
The molecule CC(C)n1c(\C=C\[C@H](O)C[C@H](O)CC([O-])=O)c(-c2ccc(F)cc2)c2ccccc12 CC(C)n1c(\C=C\[C@H](O)C[C@H](O)CC([O-])=O)c(-c2ccc(F)cc2)c2ccccc12 is A monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of (3S,5R)-fluvastatin. It is also related to or classified as monocarboxylic acid anion  .
The molecule C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)C)C(=O)N(C[C@H]1OC)C)C)C C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)C)C(=O)N(C[C@H]1OC)C)C)C is N-[(5S,6S,9S)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-methylbenzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule C1=CC=C2C(=C1)C(=C(S2)/C=C/C(=O)C(=O)O)[O-] 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 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 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 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 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 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 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 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 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 CC[As+](CC)(CC)CC is an arsonium ion consisting of four ethyl groups attached to a central arsonium. It derives from a hydride of an arsonium.
The molecule COC1=CC=CC(=C1)C#CC2=CC=C(C=C2)[C@@H]3[C@H](N[C@@H]3C#N)CO COC1=CC=CC(=C1)C#CC2=CC=C(C=C2)[C@@H]3[C@H](N[C@@H]3C#N)CO 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 C(CON=C(N)N)[C@@H](C(=O)[O-])[NH3+] 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 C1(C(=C(C=C2C3=C(CN12)C(=C4C(=N3)C=CC(=C4)O)CC)[C@@](C(=O)[O-])(O)CC)CO)=O C1(C(=C(C=C2C3=C(CN12)C(=C4C(=N3)C=CC(=C4)O)CC)[C@@](C(=O)[O-])(O)CC)CO)=O 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 [C@@H](C(O)=O)(NC(CCCP(OC1=CC=C(C=C1)[N+](=O)[O-])(=O)O)=O)C [C@@H](C(O)=O)(NC(CCCP(OC1=CC=C(C=C1)[N+](=O)[O-])(=O)O)=O)C 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 C(CCCCO)CCCC1C(O1)CCCCCCCC(=O)O 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 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 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 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 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 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 N[C@@H](CC(N)=O)C(O)=O N[C@@H](CC(N)=O)C(O)=O 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 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 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 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 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] 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 C(C=O)[C@H]([C@@H]([C@@H](COP(=O)([O-])[O-])O)O)O 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 CCC(=O)N1[C@H]([C@@H]([C@@H]1CO)C2=CC=CC=C2)CN(CC)C(=O)C3=CC(=CC=C3)F CCC(=O)N1[C@H]([C@@H]([C@@H]1CO)C2=CC=CC=C2)CN(CC)C(=O)C3=CC(=CC=C3)F 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 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 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 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 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 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 COC1=C(C=CC(=C1)CC=C)O 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 CSCCCO 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 C1=C(C(=C(C(=C1Cl)Cl)Cl)O)Cl 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 CC(CCC/C=C\\C[C@H](/C=C/C=C/C=C\\[C@H](CCCC(=O)[O-])O)O)O 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 C1=C(C=C(C(=C1[N+](=O)[O-])Cl)[N+](=O)[O-])[N+](=O)[O-] 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 C1(C([O-])=O)=CC=C(I)C=C1 C1(C([O-])=O)=CC=C(I)C=C1 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 CC(C)(CCC1=C2C(=C(C=C1O)O)C(=O)C(CO2)C3=C(C=C(C=C3)O)O)O 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 CCCCCC(=O)/C=C/C=C\\CCCCCCCC(=O)[O-] 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 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 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 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 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 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 CCCCCC/C=C\\CCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)O 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 C=12C(=CC3=CC(O)=C(C(=C3C1O)O)C(N)=O)C(=C4C=CC=C(C4=C2O)O)C C=12C(=CC3=CC(O)=C(C(=C3C1O)O)C(N)=O)C(=C4C=CC=C(C4=C2O)O)C 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 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 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 C1=CC(=CC=C1C2=C([C@H](C3=C(C=C(C=C3O2)O)O)O)O)O 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 CCOC(=O)CN[C@H](C1CCCCC1)C(=O)N2CC[C@H]2C(=O)NCC3=CC=C(C=C3)/C(=N/O)/N 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 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 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 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 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 CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C 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 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 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 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 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 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 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 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 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 ClC(C(O)C/C=C\CCCC(O)=O)/C=C\C(O)C/C=C\C/C=C\CC ClC(C(O)C/C=C\CCCC(O)=O)/C=C\C(O)C/C=C\C/C=C\CC 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 .