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1,2-dilauroyl-sn-glycero-3-phosphocholine(1+) is a A 1,2-diacyl-sn-glycero-3-phosphocholine(1+) that is the dilauroyl diester of phosphatidiylcholine. It is a conjugate acid of a 1,2-dilauroyl-sn-glycero-3-phosphocholine. | CCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC |
FMNH2 is the reduced 1,5-dihydro form of flavin mononucleotide. It has a role as an Escherichia coli metabolite and a cofactor. It is a conjugate acid of a FMNH2(2-) and a FMNH2(3-). | CC1=CC2=C(C=C1C)N(C3=C(N2)C(=O)NC(=O)N3)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O |
Ribothymidine is a methyluridine having a single methyl substituent at the 5-position on the uracil ring. It has a role as a human metabolite, an Escherichia coli metabolite and an antigen. | CC1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O |
Latrunculin A is a bicyclic macrolide natural product consisting of a 16-membered bicyclic lactone attached to the rare 2-thiazolidinone moiety. It is obtained from the Red Sea sponge Latrunculia magnifica and from the Fiji Islands sponge Cacospongia mycofijiensis. Latrunculin A inhibits actin polymerisation, microfilament organsation and microfilament-mediated processes. It has a role as a toxin, a metabolite and an actin polymerisation inhibitor. It is a cyclic hemiketal, an oxabicycloalkane, a thiazolidinone and a macrolide. | C[C@H]/1CC[C@@H]2C[C@H](C[C@@](O2)([C@@H]3CSC(=O)N3)O)OC(=O)/C=C(\CC/C=C/C=C1)/C |
Microcystin-LR is a microcystin consisting of D-alanyl, L-leucyl, (3S)-3-methyl-D-beta-aspartyl,L-arginyl, 2S,3S,4E,6E,8S,9S)-3-amino-4,5,6,7-tetradehydro-9-methoxy-2,6,8-trimethyl-10-phenyldecanoyl, D-gamma-glutamyl, and 2,3-didehydro-N-methylalanyl residues joined into a 25-membered macrocycle. Produced by the cyanobacterium Microcystis aeruginosa, it is the most studied of the microcystins. It has a role as a bacterial metabolite, an EC 3.1.3.16 (phosphoprotein phosphatase) inhibitor, a xenobiotic and an environmental contaminant. | C[C@H]1[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)C(=C)N(C(=O)CC[C@@H](NC1=O)C(=O)O)C)C)CC(C)C)C(=O)O)C)CCCN=C(N)N)/C=C/C(=C/[C@H](C)[C@H](CC2=CC=CC=C2)OC)/C |
1,2-dihexadecanoyl-sn-glycero-3-phosphoethanolamine is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which the 1- and 2-acyl groups are both specified as hexadecanoyl (palmitoyl). It has a role as a mouse metabolite. It is functionally related to a hexadecanoic acid. It is a tautomer of a 1,2-dihexadecanoyl-sn-glycero-3-phosphoethanolamine zwitterion. | CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCC |
N-[4-(D-prolinosulfonyl)benzoyl]-L-glutamic acid is a sulfonamide, a N-acylpyrrolidine, a pyrrolidinemonocarboxylic acid, a N-acyl-L-glutamic acid and a D-proline derivative. | C1C[C@@H](N(C1)S(=O)(=O)C2=CC=C(C=C2)C(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O |
24-Nor-5beta-cholane-3alpha,7alpha,12alpha-triol is a corticosteroid hormone. | CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C |
(4S,5S)-1,2-dithiane-4,5-diol is a trans-1,2-dithiane-4,5-diol. It is an enantiomer of a (4R,5R)-1,2-dithiane-4,5-diol. | C1[C@H]([C@@H](CSS1)O)O |
Alpha-D-fructofuranose 1,6-bisphosphate is a D-fructofuranose 1,6-bisphosphate with an alpha-configuration at the anomeric position. It is functionally related to an alpha-D-fructofuranose. It is a conjugate acid of an alpha-D-fructofuranose 1,6-bisphosphate(4-). | C([C@@H]1[C@H]([C@@H]([C@@](O1)(COP(=O)(O)O)O)O)O)OP(=O)(O)O |
3-deoxy-alpha-D-manno-oct-2-ulopyranosonic acid is the alpha-anomer of 3-deoxy-D-manno-oct-2-ulopyranosonic acid. It is a conjugate acid of a 3-deoxy-alpha-D-manno-oct-2-ulosonate. | C1[C@H]([C@H]([C@H](O[C@]1(C(=O)O)O)[C@@H](CO)O)O)O |
All-cis-docosa-4,7,10,13,16,19-hexaenoic acid is a docosahexaenoic acid having six cis-double bonds at positions 4, 7, 10, 13, 16 and 19. It has a role as a nutraceutical, an antineoplastic agent, a human metabolite, a Daphnia tenebrosa metabolite, a mouse metabolite and an algal metabolite. It is a docosahexaenoic acid and an omega-3 fatty acid. It is a conjugate acid of a (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoate. | CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O |
8Z,14Z-Eicosadienoic acid is a long-chain fatty acid. | CCCCC/C=C\CCCC/C=C\CCCCCCC(=O)O |
Alpha-D-glucosamine is a 2-amino-2-deoxy-D-glucopyranose with an alpha-configuration at the anomeric position. It is functionally related to an alpha-D-glucose. | C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)N)O)O)O |
Palmitoleic acid is a hexadec-9-enoic acid in which the double bond at position C-9 has cis configuration. It has a role as an EC 3.1.1.1 (carboxylesterase) inhibitor, a Daphnia galeata metabolite, a human blood serum metabolite, an algal metabolite and an Escherichia coli metabolite. It is a conjugate acid of a palmitoleate. | CCCCCC/C=C\CCCCCCCC(=O)O |
Oleic acid is an octadec-9-enoic acid in which the double bond at C-9 has Z (cis) stereochemistry. It has a role as an EC 3.1.1.1 (carboxylesterase) inhibitor, an Escherichia coli metabolite, a plant metabolite, a Daphnia galeata metabolite, a solvent, an antioxidant and a mouse metabolite. It is a conjugate acid of an oleate. It derives from a hydride of a cis-octadec-9-ene. | CCCCCCCC/C=C\CCCCCCCC(=O)O |
Ricinelaidic acid is a straight-chain, 18:1, long-chain fatty acid having a trans- double bond at position 9 and an R-oriented hydroxy group at position 12. It is a long-chain fatty acid, a straight-chain fatty acid and a hydroxy monounsaturated fatty acid. It is functionally related to an elaidic acid. | CCCCCC[C@H](C/C=C/CCCCCCCC(=O)O)O |
Tacrolimus (anhydrous) is a macrolide lactam containing a 23-membered lactone ring, originally isolated from the fermentation broth of a Japanese soil sample that contained the bacteria Streptomyces tsukubaensis. It has a role as an immunosuppressive agent and a bacterial metabolite. | C[C@@H]1C[C@@H]([C@@H]2[C@H](C[C@H]([C@@](O2)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@@H]([C@@H]([C@H](CC(=O)[C@@H](/C=C(/C1)\C)CC=C)O)C)/C(=C/[C@@H]4CC[C@H]([C@@H](C4)OC)O)/C)O)C)OC)OC |
4-(4-styrylphenylcarbamoyl)butyric acid is a dicarboxylic acid monoamide resulting from the formal condensation of one of the carboxyl groups of glutaric acid with the amino group of 4-aminostilbene. It has a role as an epitope. It is a monocarboxylic acid and a dicarboxylic acid monoamide. It is functionally related to a glutaric acid. It derives from a hydride of a stilbene. | C1=CC=C(C=C1)/C=C/C2=CC=C(C=C2)NC(=O)CCCC(=O)O |
(-)-rosiglitazone is a rosiglitazone. It is an enantiomer of a (+)-rosiglitazone. | CN(CCOC1=CC=C(C=C1)C[C@H]2C(=O)NC(=O)S2)C3=CC=CC=N3 |
UDP-N-acetyl-alpha-D-glucosamine is a UDP-amino sugar having N-acetyl-alpha-D-glucosamine as the amino sugar component. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is functionally related to an UDP-D-glucosamine. It is a conjugate acid of an UDP-N-acetyl-alpha-D-glucosamine(2-). | CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)CO)O)O |
2-cis,6-trans-farnesyl diphosphate is a farnesyl diphosphate. It is a conjugate acid of a 2-cis,6-trans-farnesyl diphosphate(3-). | CC(=CCC/C(=C/CC/C(=C\COP(=O)(O)OP(=O)(O)O)/C)/C)C |
L-glutamine amide is an amino acid amide resulting from the formal condensation of the carboxy group of L-glutamine with ammonia. It is an amino acid amide, a L-glutamine derivative and a dicarboxylic acid diamide. | C(CC(=O)N)[C@@H](C(=O)N)N |
L-phenylalanine amide is an amino acid amide derived from L-phenylalanine. It is an amino acid amide and a phenylalanine derivative. | C1=CC=C(C=C1)C[C@@H](C(=O)N)N |
Benzylpenicilloic acid is a penicilloic acid where the side-chain N-acyl group is specified as phenylacetyl. It has a role as an epitope. It is a conjugate acid of a benzylpenicilloate(1-) and a benzylpenicilloate(2-). | CC1([C@@H](N[C@H](S1)[C@@H](C(=O)O)NC(=O)CC2=CC=CC=C2)C(=O)O)C |
2-trans,6-trans-farnesyl diphosphate is the trans,trans-stereoisomer of farnesyl diphosphate. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a conjugate acid of a 2-trans,6-trans-farnesyl diphosphate(3-). | CC(=CCC/C(=C/CC/C(=C/COP(=O)(O)OP(=O)(O)O)/C)/C)C |
L-fucitol is the L-enantiomer of fucitol. It is found in nutmeg. It has a role as a plant metabolite and an antibacterial agent. It is an enantiomer of a D-fucitol. | C[C@@H]([C@H]([C@H]([C@@H](CO)O)O)O)O |
PE(18:0/16:0) is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine. | CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCC |
(R)-1,2-dichloropropane is a 1,2-dichloropropane that has R configuration. It is an enantiomer of a (S)-1,2-dichloropropane. | C[C@H](CCl)Cl |
ADP-beta-D-ribose is an ADP-D-ribose with alpha configuration at the anomeric centre. | C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)O)O)O)O)O)N |
Chloroeremomycin is a complex glycopeptide antibiotic that is isolated from Amycolatopsis orientalis. It has a role as an antimicrobial agent and a bacterial metabolite. It is a glycopeptide and a disaccharide derivative. It is functionally related to a vancomycin aglycone. It is a conjugate base of a chloroeremomycin(2+). | C[C@H]1[C@@H]([C@@](C[C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=C4C=C5C=C3OC6=C(C=C(C=C6)[C@H]([C@H]7C(=O)N[C@@H](C8=C(C(=CC(=C8)O)O)C9=C(C=CC(=C9)[C@H](C(=O)N7)NC(=O)[C@@H]5NC(=O)[C@@H](NC(=O)[C@@H]([C@@H](C1=CC(=C(O4)C=C1)Cl)O)NC(=O)[C@@H](CC(C)C)NC)CC(=O)N)O)C(=O)O)O[C@H]1C[C@]([C@H]([C@@H](O1)C)O)(C)N)Cl)CO)O)O)(C)N)O |
Pro-Gly-Ala is an oligopeptide. | C[C@@H](C(=O)O)NC(=O)CNC(=O)[C@@H]1CCCN1 |
Vancomycin aglycone is a peptide antibiotic that is vancomycin lacking the disaccharide moiety. It has a role as a metabolite. It is a peptide antibiotic, a heterodetic cyclic peptide, a cyclic ether and a polyphenol. It is a conjugate acid of a vancomycin aglycone(1-). It is a tautomer of a vancomycin aglycone zwitterion. | CC(C)C[C@H](C(=O)N[C@@H]1[C@@H](C2=CC(=C(C=C2)OC3=CC4=CC(=C3O)OC5=C(C=C(C=C5)[C@H]([C@H]6C(=O)N[C@@H](C7=C(C(=CC(=C7)O)O)C8=C(C=CC(=C8)[C@H](C(=O)N6)NC(=O)[C@@H]4NC(=O)[C@@H](NC1=O)CC(=O)N)O)C(=O)O)O)Cl)Cl)O)NC |
Ferulic acid is a ferulic acid consisting of trans-cinnamic acid bearing methoxy and hydroxy substituents at positions 3 and 4 respectively on the phenyl ring. It has a role as an antioxidant, a MALDI matrix material, a plant metabolite, an anti-inflammatory agent, an apoptosis inhibitor and a cardioprotective agent. It is a conjugate acid of a ferulate. | COC1=C(C=CC(=C1)/C=C/C(=O)O)O |
L-isoglutamine is an isoglutamine that has L-configuration. It is an isoglutamine and a L-glutamic acid derivative. It is an enantiomer of a D-isoglutamine. | C(CC(=O)O)[C@@H](C(=O)N)N |
CMP-3-deoxy-beta-D-manno-octulosonic acid is a CMP-sugar having 3-deoxy-beta-D-manno-octulosonic acid as the sugar component. It is a conjugate acid of a CMP-3-deoxy-beta-D-manno-octulosonate(2-). | C1[C@H]([C@H]([C@H](O[C@@]1(C(=O)O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=NC3=O)N)O)O)[C@@H](CO)O)O)O |
Alpha-D-ribose is a D-ribofuranose. It is an enantiomer of an alpha-L-ribose. | C([C@@H]1[C@H]([C@H]([C@H](O1)O)O)O)O |
Alpha-N-dichloroacetyl-p-aminophenylserinol is a secondary carboxamide resulting from the formal condensation of the amino group of (1R,2R)-2-amino-1-(4-aminophenyl)propane-1,3-diol with the carboxy group of dichloroacetic acid. It is an intermediate used in the biosynthesis pathway of the antibiotic, chloramphenicol. It has a role as a prodrug. It is a secondary carboxamide, a diol, a substituted aniline and an organochlorine compound. | C1=CC(=CC=C1[C@H]([C@@H](CO)NC(=O)C(Cl)Cl)O)N |
2-deoxy-2-fluoro-beta-D-mannose is a 2-deoxy-2-fluoro-D-mannopyranose. It is functionally related to a beta-D-mannose. | C([C@@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)O)F)O)O)O |
Beta-L-xylopyranose is a L-xylopyranose with a beta-configuration at the anomeric position. | C1[C@@H]([C@H]([C@@H]([C@H](O1)O)O)O)O |
Alpha-L-arabinofuranose is a L-arabinofuranose. It has a role as an allergen. | C([C@H]1[C@@H]([C@H]([C@@H](O1)O)O)O)O |
6-(alpha-D-glucosaminyl)-1D-myo-inositol is a D-glucosaminide consisting of 2-aminoglucosamine attached to 1D-myo-inositol at the 6-position via an alpha-linkage. It has a role as a mouse metabolite. It is a D-glucosaminide and a monosaccharide derivative. It is functionally related to a myo-inositol. It is a conjugate base of a 6-(alpha-D-glucosazaniumyl)-1D-myo-inositol. | C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC2[C@@H]([C@@H](C([C@H]([C@@H]2O)O)O)O)O)N)O)O)O |
N-[(2S,3S)-3-Hydroxy-1-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}nonadecan-2-yl]octadecanimidic acid is a glycosphingolipid. | CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@H](CCCCCCCCCCCCCCCC)O |
1-O-(1-O-hexadecanoyl-2-O-heptadecanoyl-sn-glycero-3-phosphono)-1D-myo-inositol is a phosphatidylinositol where the 1- and 2-O-acyl groups are hexadecanoyl and heptadecanoyl respectively. It has a role as an epitope. | CCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O |
L-fucono-1,5-lactone is a fuconolactone that is L-fucopyranose in which the hydroxy group at position 1 is replaced by an oxo group. It is functionally related to a L-fucopyranose. | C[C@H]1[C@H]([C@H]([C@@H](C(=O)O1)O)O)O |
L-homoserine lactone is the L-enantiomer of homoserine lactone. It is a conjugate base of a L-homoserine lactone(1+). It is an enantiomer of a D-homoserine lactone. | C1COC(=O)[C@H]1N |
L-threitol is the L-enantiomer of threitol. It has a role as an algal metabolite. It is an enantiomer of a D-threitol. | C([C@@H]([C@H](CO)O)O)O |
L-tyrosinal is an amino aldehyde that is L-tyrosine in which the carboxy group has undergone formal redution to give the corrresponding aldehyde It is an amino aldehyde, a member of phenols and a primary amino compound. It is a conjugate base of a L-tyrosinal(1+). | C1=CC(=CC=C1C[C@@H](C=O)N)O |
Geranyl diphosphate is the diphosphate of the polyprenol compound geraniol. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is functionally related to a geraniol. It is a conjugate acid of a geranyl diphosphate(3-). | CC(=CCC/C(=C/COP(=O)(O)OP(=O)(O)O)/C)C |
FADH2 is a flavin adenine dinucleotide. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a conjugate acid of a FADH2(2-). | CC1=CC2=C(C=C1C)N(C3=C(N2)C(=O)NC(=O)N3)C[C@@H]([C@@H]([C@@H](COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=NC6=C(N=CN=C65)N)O)O)O)O)O |
1,2-dihexadecanoyl-sn-glycerol-3-phosphate is a 1-acyl-2-hexadecanoyl-sn-glycero-3-phosphate in which the 1-acyl group is also hexadecanoyl. It is a conjugate acid of a 1,2-dihexadecanoyl-sn-glycerol-3-phosphate(2-). | CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCCCCCC |
D-1,4-dithiothreitol is a 1,4-dithiothreitol. It is an enantiomer of a L-1,4-dithiothreitol. | C([C@H]([C@@H](CS)O)O)S |
2-deoxy-2-fluoro-beta-L-fucose is an organofluorine compound that is beta-L-fucose in which the hydroxy group at position 2 is replaced by fluorine. It is functionally related to a beta-L-fucose. | C[C@H]1[C@H]([C@H]([C@@H]([C@H](O1)O)F)O)O |
N-acetyl-beta-D-galactosamine 4-sulfate is a galactosamine sulfate that is N-acetyl-beta-D-galactosamine in which the hydroxy group at position 4 has been converted into its sulfate derivative. It is functionally related to a N-acetyl-beta-D-galactosamine. | CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O)CO)OS(=O)(=O)O)O |
Alpha-L-iduronic acid is a L-idopyranuronic acid with an alpha-configuration at the anomeric position. It is a conjugate acid of an alpha-L-iduronate. | [C@@H]1([C@@H]([C@@H](O[C@H]([C@@H]1O)O)C(=O)O)O)O |
Nomega-hydroxy-nor-l-arginine is a L-alpha-amino acid. | C(CN=C(N)NO)[C@@H](C(=O)O)N |
Tyr-Pro-Tyr is an oligopeptide. | C1C[C@H](N(C1)C(=O)[C@H](CC2=CC=C(C=C2)O)N)C(=O)N[C@@H](CC3=CC=C(C=C3)O)C(=O)O |
Ala-Arg is a dipeptide. It is functionally related to a L-alanine and a L-arginine. | C[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)N |
Benzylpenicilloyl-benzylamine is a monocarboxylic acid amide formed between benzylpenicillin and benzylamine. It has a role as an allergen. It is a thiazolidinemonocarboxylic acid and a monocarboxylic acid amide. It contains a benzylpenicilloyl group. It is functionally related to a benzylamine and a benzylpenicillin. | CC1([C@@H](N[C@H](S1)[C@@H](C(=O)NCC2=CC=CC=C2)NC(=O)CC3=CC=CC=C3)C(=O)O)C |
Poly[(1->4)-beta-D-mannuronic acid] is a homopolysaccharide. It is a conjugate acid of a poly[(1->4)-beta-D-mannuronate]. | [C@@H]1([C@@H]([C@H](O[C@H]([C@H]1O)O)C(=O)O)O)O |
Mevinic acid is a member of the class of hexahydronaphthalenes that is 1,2,6,7,8,8a-hexahydronaphthalene which is substituted by a (3R,5R)-6-carboxy-3,5-dihydroxyhexyl group at position 1, a methyl group at position 2, and a (2S)-2-methylbutanoyloxy group at position 8 (the 1S,2S,8S,8aR isomer). Lactonisation of the hydroxy-carboxylic acid chain at position 1 affords mevastatin. It has a role as an EC 1.1.1.34/EC 1.1.1.88 (hydroxymethylglutaryl-CoA reductase) inhibitor. It is a 3-hydroxy carboxylic acid, a member of hexahydronaphthalenes, a polyketide and a carboxylic ester. It is a conjugate acid of a mevinic acid anion. | CC[C@H](C)C(=O)O[C@H]1CCC=C2[C@H]1[C@H]([C@H](C=C2)C)CC[C@H](C[C@H](CC(=O)O)O)O |
(3R,5S)-fluvastatin is a (6E)-7-[3-(4-fluorophenyl)-1-(propan-2-yl)-1H-indol-2-yl]-3,5-dihydroxyhept-6-enoic acid diastereoisomer in which the stereocentres beta- and delta- to the carboxy group have R and S configuration, respectively. The drug fluvastatin is an equimolar mixture of this compound and its enantiomer. It is a (6E)-7-[3-(4-fluorophenyl)-1-(propan-2-yl)-1H-indol-2-yl]-3,5-dihydroxyhept-6-enoic acid and a statin (synthetic). It is a conjugate acid of a (3R,5S)-fluvastatin(1-). It is an enantiomer of a (3S,5R)-fluvastatin. | CC(C)N1C2=CC=CC=C2C(=C1/C=C/[C@H](C[C@H](CC(=O)O)O)O)C3=CC=C(C=C3)F |
Cerivastatin is (3R,5S)-3,5-dihydroxyhept-6-enoic acid in which the (7E)-hydrogen is substituted by a 4-(4-fluorophenyl)-2,6-diisopropyl-5-(methoxymethyl)pyridin-3-yl group. Formerly used (as its sodium salt) to lower cholesterol and prevent cardiovascular disease, it was withdrawn from the market worldwide in 2001 following reports of a severe form of muscle toxicity. It is a member of pyridines, a dihydroxy monocarboxylic acid and a statin (synthetic). It is a conjugate acid of a cerivastatin(1-). | CC(C)C1=C(C(=C(C(=N1)C(C)C)COC)C2=CC=C(C=C2)F)/C=C/[C@H](C[C@H](CC(=O)O)O)O |
Rosuvastatin is a dihydroxy monocarboxylic acid that is (6E)-7-{4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-(propan-2-yl)pyrimidin-5-yl} hept-6-enoic acid carrying two hydroxy substituents at positions 3 and 5 (the 3R,5S-diastereomer). It has a role as an antilipemic drug, an anti-inflammatory agent, a CETP inhibitor, a cardioprotective agent, a xenobiotic and an environmental contaminant. It is a member of pyrimidines, a sulfonamide, a dihydroxy monocarboxylic acid, a statin (synthetic) and a member of monofluorobenzenes. It is functionally related to a hept-6-enoic acid. It is a conjugate acid of a rosuvastatin(1-). | CC(C)C1=NC(=NC(=C1/C=C/[C@H](C[C@H](CC(=O)O)O)O)C2=CC=C(C=C2)F)N(C)S(=O)(=O)C |
Poly(uridylic acid) is a polynucleotide comprised of uridine units connected via 3'->5' phosphodiester linkages. It contains an UMP 3'-end residue, an UMP 5'-end residue and a uridine 5'-monophosphate residue. | C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O[C@@H]3[C@H](O[C@H]([C@@H]3O)N4C=CC(=O)NC4=O)COP(=O)(O)O[C@@H]5[C@H](O[C@H]([C@@H]5O)N6C=CC(=O)NC6=O)CO)O)O |
Cocaine is a tropane alkaloid obtained from leaves of the South American shrub Erythroxylon coca. It has a role as a local anaesthetic, a central nervous system stimulant, a sodium channel blocker, an adrenergic uptake inhibitor, a dopamine uptake inhibitor, a serotonin uptake inhibitor, a sympathomimetic agent, a vasoconstrictor agent, a xenobiotic, an environmental contaminant, a plant metabolite and a mouse metabolite. It is a methyl ester, a benzoate ester, a tertiary amino compound and a tropane alkaloid. It is a conjugate base of a cocaine(1+). | CN1[C@H]2CC[C@@H]1[C@H]([C@H](C2)OC(=O)C3=CC=CC=C3)C(=O)OC |
1,4-Dideoxy-1,4-imino-D-ribitol is a member of pyrrolidines. | C1[C@@H]([C@@H]([C@H](N1)CO)O)O |
DT5 is an oligonucleotide comprised of five thymidine residues connected via 3'->5' phosphodiester linkages. It contains a thymidine 5'-monophosphate residue. | CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O[C@H]3C[C@@H](O[C@@H]3COP(=O)(O)O[C@H]4C[C@@H](O[C@@H]4COP(=O)(O)O[C@H]5C[C@@H](O[C@@H]5COP(=O)(O)O[C@H]6C[C@@H](O[C@@H]6CO)N7C=C(C(=O)NC7=O)C)N8C=C(C(=O)NC8=O)C)N9C=C(C(=O)NC9=O)C)N1C=C(C(=O)NC1=O)C)O |
L-2-Amino-4-(2-aminoethoxy)-butanoic acid is a L-alpha-amino acid. | C(COCCN)[C@@H](C(=O)O)N |
(2R)-2-hydroxypropylammonium is an ammonium ion obtained by protonation of the amino group of (2R)-1-aminopropan-2-ol. It is a conjugate acid of a (2R)-1-aminopropan-2-ol. | C[C@H](C[NH3+])O |
All-cis-5,8,11,14,17-icosapentaenoic acid is an icosapentaenoic acid having five cis-double bonds at positions 5, 8, 11, 14 and 17. It has a role as a nutraceutical, a micronutrient, an antineoplastic agent, an antidepressant, a Daphnia galeata metabolite, a mouse metabolite, an anticholesteremic drug and a fungal metabolite. It is an icosapentaenoic acid and an omega-3 fatty acid. It is a conjugate acid of an all-cis-5,8,11,14,17-icosapentaenoate. | CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O |
Cis-12-oleic acid is a long-chain fatty acid. | CCCCC/C=C\CCCCCCCCCCC(=O)O |
13R-HpOME(11E) is a long-chain fatty acid. | CCCCC[C@H](/C=C/CCCCCCCCCC(=O)O)OO |
L-adenosylselenohomocysteine is a selenoamino acid that is L-selenomethionine in which the methyl group attached to the selenium is replaced by a 5'-adenosyl group. It has a role as a metabolite. It is a member of adenosines and a selenoamino acid. It is functionally related to a L-selenomethionine and an adenosine. | C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)C[Se]CC[C@@H](C(=O)O)N)O)O)N |
Tropinone is a tropane alkaloid. It is a conjugate base of a tropiniumone. | CN1[C@@H]2CC[C@H]1CC(=O)C2 |
(S)-alpha-methyl-4-carboxyphenylglycine is a non-proteinogenic alpha-amino acid that is alanine in which the alpha-hydrogen is replaced by a 4-carboxyphenyl group (the S-enantiomer). It is a non-selective group I/group II metabotropic glutamate receptor (mGluR) antagonist. It has a role as a metabotropic glutamate receptor antagonist. | C[C@](C1=CC=C(C=C1)C(=O)O)(C(=O)O)N |
2,3-di-O-phytanyl-sn-glycerol is a dialkylglycerol that is glycerol alkylated at positions 1 and 2 by phytanyl groups with (R)-configuration at position 2. | C[C@H](CCC[C@H](C)CCCC(C)C)CCC[C@@H](C)CCOC[C@@H](CO)OCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C |
Thapsigargin is an organic heterotricyclic compound that is a hexa-oxygenated 6,7-guaianolide isolated fron the roots of Thapsia garganica L., Apiaceae. A potent skin irritant, it is used in traditional medicine as a counter-irritant. Thapsigargin inhibits Ca(2+)-transporting ATPase mediated uptake of calcium ions into sarcoplasmic reticulum and is used in experimentation examining the impacts of increasing cytosolic calcium concentrations. It has a role as an EC 3.6.3.8 (Ca(2+)-transporting ATPase) inhibitor and a calcium channel blocker. It is a sesquiterpene lactone, an organic heterotricyclic compound and a butyrate ester. | CCCCCCCC(=O)O[C@H]1[C@H]2C(=C([C@@H]1OC(=O)/C(=C\C)/C)C)[C@H]3[C@]([C@H](C[C@]2(C)OC(=O)C)OC(=O)CCC)([C@](C(=O)O3)(C)O)O |
L-glyceraldehyde 3-phosphate is a glyceraldehyde 3-phosphate. It is functionally related to a L-glyceraldehyde. It is an enantiomer of a D-glyceraldehyde 3-phosphate. | C([C@@H](C=O)O)OP(=O)(O)O |
Fkb-001 is an organofluorine compound. It is functionally related to a L-pipecolate ester. | COC1=CC(=CC(=C1OC)OC)C(C(=O)N2CCCC[C@H]2C(=O)O[C@@H](CCCC3=CC=CC=C3)CCCC4=CN=CC=C4)(F)F |
Epsilon-carotene is a cyclic carotene and a carotenoid. epsilon-end derivative. | CC1=CCCC(C1/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C2C(CCC=C2C)(C)C)\C)\C)/C)/C)(C)C |
1,2-palmitoyl-sn-glycero-3-phospho-(1'-sn-glycerol) is a 1,2-diacyl-sn-glycero-3-phospho-(1'-sn-glycerol) in which both acyl groups are specified as hexadecanoyl (palmitoyl). It has a role as a mouse metabolite. It is a conjugate acid of a 1,2-dipalmitoyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-). | CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](CO)O)OC(=O)CCCCCCCCCCCCCCC |
Lys-Ala-Lys is an oligopeptide. | C[C@@H](C(=O)N[C@@H](CCCCN)C(=O)O)NC(=O)[C@H](CCCCN)N |
Lys-Glu-Lys is an oligopeptide. | C(CCN)C[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)O)N |
N(2)-(2-carboxyethyl)-L-arginine is an alpha-N-substituted L-arginine, a member of guanidines and an amino dicarboxylic acid. It is a tautomer of a N(2)-(2-carboxyethyl)-L-arginine dizwitterion. | C(C[C@@H](C(=O)O)NCCC(=O)O)CN=C(N)N |
2-endo-amino-2-exo-benzoyl-3-exo-phenylnorbornane is an aromatic ketone that is norbornane with 2-endo-amino, 2-exo-benzoyl and 3-exo-phenyl substituents. It has a role as an epitope. It is a primary amino compound and an aromatic ketone. It derives from a hydride of a norbornane. | C1C[C@@H]2C[C@H]1[C@H]([C@]2(C(=O)C3=CC=CC=C3)N)C4=CC=CC=C4 |
Alpha-maltotetraose is a maltotetraose tetrasaccharide in which the glucose residue at the reducing end is in the pyranose ring form and has alpha configuration at the anomeric carbon atom. | C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3O)O)O[C@@H]4[C@H](O[C@@H]([C@@H]([C@H]4O)O)O)CO)CO)CO)O)O)O)O |
Okadaic acid is a polycyclic ether that is produced by several species of dinoflagellates, and is known to accumulate in both marine sponges and shellfish. A polyketide, polyether derivative of a C38 fatty acid, it is one of the primary causes of diarrhetic shellfish poisoning (DSP). It is a potent inhibitor of specific protein phosphatases and is known to have a variety of negative effects on cells. It has a role as a marine metabolite, an EC 3.1.3.16 (phosphoprotein phosphatase) inhibitor and a calcium ionophore. | C[C@@H]1CC[C@]2(CCCCO2)O[C@@H]1[C@@H](C)C[C@@H]([C@@H]3C(=C)[C@H]([C@H]4[C@H](O3)CC[C@]5(O4)CC[C@@H](O5)/C=C/[C@@H](C)[C@@H]6CC(=C[C@@]7(O6)[C@@H](CC[C@H](O7)C[C@](C)(C(=O)O)O)O)C)O)O |
(R)-quinacrine is a quinacrine. It is an enantiomer of a (S)-quinacrine. | CCN(CC)CCC[C@@H](C)NC1=C2C=C(C=CC2=NC3=C1C=CC(=C3)Cl)OC |
Mycophenolic acid is a member of the class of 2-benzofurans that is 2-benzofuran-1(3H)-one which is substituted at positions 4, 5, 6, and 7 by methyl, methoxy, (2E)-5-carboxy-3-methylpent-2-en-1-yl, and hydroxy groups, respectively. It is an antibiotic produced by Penicillium brevi-compactum, P. stoloniferum, P. echinulatum and related species. An immunosuppressant, it is widely used (partiularly as its sodium salt and as the 2-(morpholin-4-yl)ethyl ester prodrug, mycophenolate mofetil) to prevent tissue rejection following organ transplants and for the treatment of certain autoimmune diseases. It has a role as an antineoplastic agent, an antimicrobial agent, an EC 1.1.1.205 (IMP dehydrogenase) inhibitor, an immunosuppressive agent, a mycotoxin, a Penicillium metabolite, an environmental contaminant, a xenobiotic and an anticoronaviral agent. It is a gamma-lactone, a member of phenols, a monocarboxylic acid and a member of 2-benzofurans. It is functionally related to a hex-4-enoic acid. It is a conjugate acid of a mycophenolate. | CC1=C2COC(=O)C2=C(C(=C1OC)C/C=C(\C)/CCC(=O)O)O |
Tetragastrin is a tetrapeptide composed of L-tryptophan, L-methione, L-aspartic acid and L-phenylalaninamide residues joined in sequence. It has a role as an anxiogenic and a human metabolite. It is a tetrapeptide and a peptidyl amide. | CSCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N)NC(=O)[C@H](CC2=CNC3=CC=CC=C32)N |
(7R)-7-(4-carboxybutanamido)cephalosporanic acid is a cephalosporin. It is functionally related to a cephalosporanic acid. It is a conjugate acid of a (7R)-7-(4-carboxylatobutanamido)cephalosporanate. | CC(=O)OCC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)CCCC(=O)O)SC1)C(=O)O |
Autoinducer-2 is an organic anion that is a borate diester derived from a furanose and acts a universal signal molecule mediating intra- and interspecies communication among bacteria. It has a role as an autoinducer and a bacterial metabolite. | [B-]1(O[C@@]2([C@](O1)([C@H](CO2)O)O)C)(O)O |
2-deoxy-2-fluoro-alpha-D-galactose is a 2-deoxy-2-fluoro-D-galactopyranose. It is functionally related to an alpha-D-galactose. | C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)O)F)O)O)O |
Beta-allolactose is the beta-stereoisomer of allolactose. | C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O)O)O)O)O)O)O)O |
Mupirocin is an alpha,beta-unsaturated ester resulting from the formal condensation of the alcoholic hydroxy group of 9-hydroxynonanoic acid with the carboxy group of (2E)-4-[(2S)-tetrahydro-2H-pyran-2-yl]-3-methylbut-2-enoic acid in which the tetrahydropyranyl ring is substituted at positions 3 and 4 by hydroxy groups and at position 5 by a {(2S,3S)-3-[(2S,3S)-3-hydroxybutan-2-yl]oxiran-2-yl}methyl group. Originally isolated from the Gram-negative bacterium Pseudomonas fluorescens, it is used as a topical antibiotic for the treatment of Gram-positive bacterial infections. It has a role as a bacterial metabolite, an antibacterial drug and a protein synthesis inhibitor. It is a monocarboxylic acid, a member of oxanes, an epoxide, a secondary alcohol, a triol and an alpha,beta-unsaturated carboxylic ester. It is a conjugate acid of a mupirocin(1-). | C[C@H]([C@H]1[C@@H](O1)C[C@H]2CO[C@H]([C@@H]([C@@H]2O)O)C/C(=C/C(=O)OCCCCCCCCC(=O)O)/C)[C@H](C)O |
N-(indole-3-acetyl)-L-aspartic acid is an N-acyl-L-aspartic acid in which the acyl group is specified as indole-3-acetyl. It has a role as a plant metabolite. It is an indole-L-aspartic acid conjugate, an indoleacetic acid amide conjugate and a N-acyl-L-aspartic acid. It is functionally related to an indole-3-acetic acid. It is a conjugate acid of a N-(indole-3-acetyl)-L-aspartate(2-). | C1=CC=C2C(=C1)C(=CN2)CC(=O)N[C@@H](CC(=O)O)C(=O)O |
(R)-hydratropic acid is the (R)-enantiomer of hydratropic acid. It is an enantiomer of a (S)-hydratropic acid. | C[C@H](C1=CC=CC=C1)C(=O)O |
Indole-3-acetyl-L-valine is a valine derivative. | CC(C)[C@@H](C(=O)O)NC(=O)CC1=CNC2=CC=CC=C21 |
GW 409544 is a monocarboxylic acid. | CC1=C(N=C(O1)C2=CC=CC=C2)CCOC3=CC=C(C=C3)C[C@@H](C(=O)O)N/C(=C\C(=O)C4=CC=CC=C4)/C |