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N(7)-methylformycin A is a C-glycosyl compound. It is functionally related to a formycin A. | CNC1=NC=NC2=C(NN=C21)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O |
PE(16:0/14:0) is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine. | CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCC |
Validamine is an amino cyclitol consisting of 1D-chiro-inositol lacking the 6-hydroxy group and having those at positions 1 and 5 replaced by amino and hydroxymethyl groups respectively. It is functionally related to a 1D-chiro-inositol. | C1[C@@H]([C@H]([C@@H]([C@H]([C@H]1N)O)O)O)CO |
L-2-aminopimelic acid is a 2-aminopimelic acid that has S-configuration. It is a 2-aminopimelic acid and a non-proteinogenic L-alpha-amino acid. | C(CCC(=O)O)C[C@@H](C(=O)O)N |
N-[4-(4-nitrophenylphospho)butanoyl]-D-alanine is an N-[4-(4-nitrophenylphospho)butanoyl]alanine that has R at the chiral carbon. It has a role as an epitope. It is a N-[4-(4-nitrophenylphospho)butanoyl]alanine and a D-alanine derivative. It is an enantiomer of a N-[4-(4-nitrophenylphospho)butanoyl]-L-alanine. | C[C@H](C(=O)O)NC(=O)CCCP(=O)(O)OC1=CC=C(C=C1)[N+](=O)[O-] |
All-trans-13,14-dihydroretinol is a retinol. | CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(C)CCO)/C |
PEKW is a peptide. | C1CC(=O)N[C@@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC2=CNC3=CC=CC=C32)C(=O)O |
L-gulonic acid 6-phosphate is a gulonic acid derivative that is L-gulonic acid carrying a phosphate group at position 6. | C([C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O)O)O)O)OP(=O)(O)O |
2-Acetamido-2,6-dideoxy-alpha-D-galactopyranose is a hexose. | C[C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)O)NC(=O)C)O)O |
5-hydroxyferulic acid is ferulic acid in which the ring hydrogen at position 5 is substituted by a hydroxy group. It is a hydroxycinnamic acid and a methoxycinnamic acid. It is a conjugate acid of a 5-hydroxyferulate. | COC1=CC(=CC(=C1O)O)/C=C/C(=O)O |
(S)-famoxadone is a 5-methyl-5-(4-phenoxyphenyl)-3-(phenylamino)-1,3-oxazolidine-2,4-dione that is the (active) (S)-enantiomer of famoxadone. It prevents spore germination and mycelial growth of sensitive fungi and is used in agriculture for the control of various fungal diseases. It has a role as a fungicide, an agrochemical, a mitochondrial cytochrome-bc1 complex inhibitor and a quinone outside inhibitor. It is an enantiomer of a (R)-famoxadone. | C[C@@]1(C(=O)N(C(=O)O1)NC2=CC=CC=C2)C3=CC=C(C=C3)OC4=CC=CC=C4 |
(R,R)-5,11-diethyl-5,6,11,12-tetrahydro-2,8-chrysenediol is a carbotetracyclic compound that is 5,6,11,12-tetrahydrochrysene substituted by hydroxy groups at positions 2 and 8 and by ethyl groups at positions 5 and 11 (the 5R,11R-stereoisomer). It is an agonist of ER-alpha and antagonist of ER-beta receptors. It has a role as an estrogen receptor antagonist, an estrogen receptor agonist, a geroprotector and a neuroprotective agent. It is a carbotetracyclic compound and a polyphenol. | CC[C@@H]1CC2=C(C=CC(=C2)O)C3=C1C4=C(C[C@H]3CC)C=C(C=C4)O |
N-(5'-phosphopyridoxyl)-D-alanine is a D-alanine derivative arising from reductive N-alkylation of D-alanine by pyridoxal-5-phosphate. It has a role as an epitope. It is a D-alanine derivative, a D-alpha-amino acid, a monohydroxypyridine and a phosphate monoester. It is functionally related to a pyridoxal. It is a conjugate acid of a N-(5'-phosphonatopyridoxyl)-D-alaninate(2-). It is an enantiomer of a N-(5'-phosphopyridoxyl)-L-alanine. | CC1=NC=C(C(=C1O)CN[C@H](C)C(=O)O)COP(=O)(O)O |
Eicosanoic acid [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-(1-oxopentadecoxy)propan-2-yl] ester is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine. | CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCC)COP(=O)(O)OCCN |
1-(2-carboxyphenylamino)-1-deoxy-D-ribulose 5-phosphate is a deoxyribulose phosphate that is D-ribulose 5-phosphate in which the hydroxy group at position 1 is replaced by a 2-carboxyphenylamino group. It has a role as an Escherichia coli metabolite. It is functionally related to a D-ribulose and an anthranilic acid. It is a conjugate acid of a 1-(2-carboxylatophenylamino)-1-deoxy-D-ribulose 5-phosphate(3-). | C1=CC=C(C(=C1)C(=O)O)NCC(=O)[C@@H]([C@@H](COP(=O)(O)O)O)O |
Asn-Gln is a dipeptide composed of L-asparagine and L-glutamine joined by a peptide linkage. It has a role as a metabolite. It is functionally related to a L-asparagine and a L-glutamine. | C(CC(=O)N)[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)N)N |
Lycopene is an acyclic carotene commonly obtained from tomatoes and other red fruits. It has a role as an antioxidant and a plant metabolite. It contains a carotenoid psi-end derivative. | CC(=CCC/C(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C=C(/CCC=C(C)C)\C)\C)\C)/C)/C)/C)C |
5alpha-androstane-3beta,17alpha-diol is an androstane-3,17-diol, a 3beta-hydroxy steroid and a 17alpha-hydroxy steroid. | C[C@]12CC[C@@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@H]4O)C)O |
N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-alpha-D-glucosamine is a N,N'-diacetylchitobiose. It is functionally related to a beta-D-glucosaminyl-(1->4)-alpha-D-glucosamine. | CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)NC(=O)C)O |
4-phospho-L-threonic acid is a 4-phosphothreonic acid. It is functionally related to a L-threonic acid. It is an enantiomer of a 4-phospho-D-threonic acid. | C([C@@H]([C@H](C(=O)O)O)O)OP(=O)(O)O |
Amoxicilloic acid is a thiazolidinemonocarboxylic acid obtained via hydrolysis of the beta-lactam ring of amoxicillin. It has a role as an allergen. It is a conjugate acid of an amoxicilloate. | CC1([C@@H](N[C@H](S1)[C@@H](C(=O)O)NC(=O)[C@@H](C2=CC=C(C=C2)O)N)C(=O)O)C |
Beta-muramic acid is a 2-amino-3-O-[(R)-1-carboxyethyl]-2-deoxy-D-glucopyranose. It is functionally related to a beta-D-glucosamine. | C[C@H](C(=O)O)O[C@@H]1[C@H]([C@@H](O[C@@H]([C@H]1O)CO)O)N |
(S)-butane-1,3-diol is a butane-1,3-diol of S-configuration. It is an enantiomer of a (R)-butane-1,3-diol. | C[C@@H](CCO)O |
Fosfomycin is a phosphonic acid having an (R,S)-1,2-epoxypropyl group attached to phosphorus. It has a role as an antimicrobial agent and an EC 2.5.1.7 (UDP-N-acetylglucosamine 1-carboxyvinyltransferase) inhibitor. It is an epoxide and a member of phosphonic acids. It is functionally related to a phosphonic acid. It is a conjugate acid of a (1R,2S)-epoxypropylphosphonate(1-). | C[C@H]1[C@H](O1)P(=O)(O)O |
Azithromycin is a macrolide antibiotic useful for the treatment of bacterial infections. It has a role as an antibacterial drug, an environmental contaminant and a xenobiotic. | CC[C@@H]1[C@@]([C@@H]([C@H](N(C[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)O)C)C)C)O)(C)O |
ADP-alpha-D-ribose is an ADP-D-ribose with beta 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 |
5'-{[2-(aminooxy)ethyl](methyl)sulfonio}-5'-deoxyadenosine is a member of adenosines and a sulfonium compound. | C[S+](CCON)C[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O |
(R)-1,2-distearoylphosphatidylethanolamine is an optically active form of 1,2-distearoylphosphatidylethanolamine having (R)-configuration. It has a role as a mouse metabolite. It is an enantiomer of a (S)-1,2-distearoylphosphatidylethanolamine. It is a tautomer of a (R)-1,2-distearoylphosphatidylethanolamine zwitterion. | CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCCCC |
(S)-ACPA is a non-proteinogenic alpha-amino acid. | CC1=C(C(=NO1)C(=O)O)C[C@@H](C(=O)O)N |
Alpha-D-mannose 6-phosphate is the alpha-anomer of D-mannose 6-phosphate. It has a role as an epitope. It is functionally related to an alpha-D-mannose. It is a conjugate acid of an alpha-D-mannose 6-phosphate(2-). | C([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O)O)O)O)OP(=O)(O)O |
S-(hydroxymethyl)glutathione is an S-substituted glutathione that is glutathione in which the mercapto hydrogen has been replaced by a hydroxymethyl group. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a conjugate acid of a S-(hydroxymethyl)glutathione(1-). | C(CC(=O)N[C@@H](CSCO)C(=O)NCC(=O)O)[C@@H](C(=O)O)N |
Ac-Gln-D-Phe-His-D-Pro is a tetrapeptide comprising N(2)-acetyl-L-glutamine, D-phenylalanine, L-histidine and D-proline residues coupled in sequence. | CC(=O)N[C@@H](CCC(=O)N)C(=O)N[C@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC2=CN=CN2)C(=O)N3CCC[C@@H]3C(=O)O |
Ac-Gln-D-Phe-His-D-Pro-NH2 is a tetrapeptide comprising N(2)-acetyl-L-glutamine, D-phenylalanine, L-histidine and D-prolinamide residues coupled in sequence. | CC(=O)N[C@@H](CCC(=O)N)C(=O)N[C@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC2=CN=CN2)C(=O)N3CCC[C@@H]3C(=O)N |
Ac-D-Phe-betaAla-L-His-D-Pro-NH2 is a tetrapeptide comprising N(2)-acetyl-D-phenylalanine, beta-alanine, L-histidine and D-prolinamide residues coupled in sequence. | CC(=O)N[C@H](CC1=CC=CC=C1)C(=O)NCCC(=O)N[C@@H](CC2=CN=CN2)C(=O)N3CCC[C@@H]3C(=O)N |
Ac-Gln-D-Phe-His-D-Pro-betaAla is a pentapeptide comprising N(2)-acetyl-L-glutamine, D-phenylalanine, L-histidine, D-proline and beta-alanine residues coupled in sequence. | CC(=O)N[C@@H](CCC(=O)N)C(=O)N[C@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC2=CN=CN2)C(=O)N3CCC[C@@H]3C(=O)NCCC(=O)O |
Ac-Gln-D-Phe-His-D-Pro-betaAla-betaAla is an oligopeptide comprising N(2)-acetyl-L-glutamine, D-phenylalanine, L-histidine, D-proline and two beta-alanine residues coupled in sequence. | CC(=O)N[C@@H](CCC(=O)N)C(=O)N[C@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC2=CN=CN2)C(=O)N3CCC[C@@H]3C(=O)NCCC(=O)NCCC(=O)O |
Ac-D-Phe-His-D-Pro is a tripeptide comprising N(2)-acetyl-D-phenylalanine, L-histidine and D-proline residues coupled in sequence. | CC(=O)N[C@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC2=CN=CN2)C(=O)N3CCC[C@@H]3C(=O)O |
Ac-D-Phe-His-D-Pro-NH2 is a tripeptide comprising N(2)-acetyl-D-phenylalanine, L-histidine and D-prolinamide residues coupled in sequence. | CC(=O)N[C@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC2=CN=CN2)C(=O)N3CCC[C@@H]3C(=O)N |
Ac-D-Glu-His-D-Pro-NH2 is a tripeptide comprising N(2)-acetyl-D-glutamic acid, L-histidine and D-prolinamide residues coupled in sequence. | CC(=O)N[C@H](CCC(=O)O)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N2CCC[C@@H]2C(=O)N |
Ac-D-His-Pro is a dipeptide that is the N-(N(alpha)-acetyl-D-histidyl) derivative of L-proline. | CC(=O)N[C@H](CC1=CN=CN1)C(=O)N2CCC[C@H]2C(=O)O |
Ac-His-D-Pro is a dipeptide that is the N(1)-(N(alpha)-acetyl-L-histidyl) derivative of D-proline. | CC(=O)N[C@@H](CC1=CN=CN1)C(=O)N2CCC[C@@H]2C(=O)N |
Alpha-abequopyranose is the alpha-anomer of the pyranose form of abequose. | C[C@@H]1[C@@H](C[C@H]([C@H](O1)O)O)O |
8-benzyl-7-hydroxy-4,10-dioxo-1-phenyl-6-oxa-3,9-diaza-7-phosphatetradecan-14-oic acid 7-oxide is an optically active monocarboxylic acid also having amide and phosphonate functional groups. It has a role as an epitope. It is a monocarboxylic acid, an organic phosphonate and a dicarboxylic acid monoamide. It is functionally related to a glutaric acid. | C1=CC=C(C=C1)CCNC(=O)COP(=O)([C@@H](CC2=CC=CC=C2)NC(=O)CCCC(=O)O)O |
Beta-D-quinovopyranose is the pyranose form of D-quinovose (6-deoxy-D-glucose) with beta-configuration at the anomeric position. | C[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O |
Formycin A is a formycin. It has a role as an antineoplastic agent. | C1=NC2=C(NN=C2C(=N1)N)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O |
L-phenylalaninol is an amino alcohol resulting from the formal reduction of the carboxy group of L-phenylalanine to the corresponding alcohol. It is a member of amphetamines, an amino alcohol, a primary amino compound and a primary alcohol. | C1=CC=C(C=C1)C[C@@H](CO)N |
O-(N-acetyl-alpha-D-galactosaminyl)-L-serine is a non-proteinogenic L-amino acid that is N-acetyl-alpha-D-galactosamine linked via an alpha glycosidic bond to the O at position 3 of L-serine. It has a role as a tumour antigen. It is a L-serine derivative and a non-proteinogenic L-alpha-amino acid. | CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@@H]1OC[C@@H](C(=O)O)N)CO)O)O |
All-trans-3,4-didehydroretinoic acid is a retinoid obtained by 3,4-desaturation of beta-ionone ring of all-trans-retinoic acid It has a role as a human xenobiotic metabolite. It is a vitamin A and a retinoid. It is functionally related to an all-trans-retinoic acid. | CC1=C(C(CC=C1)(C)C)/C=C/C(=C/C=C/C(=C/C(=O)O)/C)/C |
2-trans,6-trans,10-trans-geranylgeranyl diphosphate is the all-trans-isomer of geranylgeranyl diphosphate. It has a role as a mouse metabolite. It is a conjugate acid of a 2-trans,6-trans,10-trans-geranylgeranyl diphosphate(3-). | CC(=CCC/C(=C/CC/C(=C/CC/C(=C/COP(=O)(O)OP(=O)(O)O)/C)/C)/C)C |
Meso-tartaric acid is a 2,3-dihydroxybutanedioic acid that has meso configuration. It is a conjugate acid of a meso-tartrate(1-). | [C@@H]([C@@H](C(=O)O)O)(C(=O)O)O |
(S)-2-{4-[2-(2-hydroxyethylthio)acetamido]benzyl}-DOTA is a tetracarboxylic acid that is an optically active twelve-membered tetraazamacrocycle having a carboxymethyl group attached to each of the nitrogens and a 4-substituted benzyl group at the 2-position. It has a role as an epitope. It is an azamacrocycle and a tetracarboxylic acid. It is functionally related to a DOTA. | C1CN(CCN([C@H](CN(CCN1CC(=O)O)CC(=O)O)CC2=CC=C(C=C2)NC(=O)CSCCO)CC(=O)O)CC(=O)O |
(S)-2-(4-nitrobenzyl)-DOTA is a tetracarboxylic acid that is an optically active twelve-membered tetraazamacrocycle having a carboxymethyl group attached to each of the nitrogens and a 4-nitrobenzyl group at the 2-position. It has a role as an epitope. It is an azamacrocycle, a tetracarboxylic acid and a C-nitro compound. It is functionally related to a DOTA. | C1CN(CCN([C@H](CN(CCN1CC(=O)O)CC(=O)O)CC2=CC=C(C=C2)[N+](=O)[O-])CC(=O)O)CC(=O)O |
Beta-D-ribose is a D-ribofuranose in which the anomeric centre has beta-configuration. It is an enantiomer of a beta-L-ribose. | C([C@@H]1[C@H]([C@H]([C@@H](O1)O)O)O)O |
PS(15:0/0:0) is a 1-acyl-sn-glycero-3-phosphoserine. | CCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N)O |
(S)-ATPA is a non-proteinogenic L-alpha-amino acid that is L-alanine in which one of the methyl hydrogens is replaced by a 5-tert-butyl-3-hydroxy-isooxazol-4-yl group. It has a role as a metabolite. It is a member of isoxazoles and a non-proteinogenic L-alpha-amino acid. | CC(C)(C)C1=C(C(=O)NO1)C[C@@H](C(=O)O)N |
(+)-exo-5-hydroxycamphor is a 5-hydroxycamphor. | C[C@@]12C[C@H]([C@@H](C1(C)C)CC2=O)O |
Thymidylyl(3'-5')thymidylyl(3'-5')thymidine is an oligonucleotide composed of three deoxythymidylic acid residues connected by 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]4CO)N5C=C(C(=O)NC5=O)C)N6C=C(C(=O)NC6=O)C)O |
Cethromycin is a macrolide antibiotic which displays in vitro activity against both gram-positive and gram-negative bacteria and is currently under investigation for the treatment of community-acquired pneumonia. The US Food and Drug Administration (FDA) have also granted orphan drug designation to cethromycin for the treatment of anthrax prophylaxis, tularemia, and plague (PDB entry: 1NWX). It has a role as an antibacterial drug and a protein synthesis inhibitor. It is a macrolide antibiotic, a member of quinolines and a monosaccharide derivative. | CC[C@@H]1[C@@]2([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H](C(=O)[C@H](C(=O)O1)C)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)OC/C=C/C4=CC5=CC=CC=C5N=C4)C)C)NC(=O)O2)C |
Crotonaldehyde is an enal consisting of propene having a formyl group at the 1-position. | C/C=C/C=O |
Neocarzinostatin chromophore is a naphthoate ester obtained by formal condensation of the carboxy group of 2-hydroxy-7-methoxy-5-methyl-1-naphthoic acid with the 5-hydroxy group of (1aS,5R,6R,6aE,9aR)-5-hydroxy-1a-[(4R)-2-oxo-1,3-dioxolan-4-yl]-2,3,8,9-tetradehydro-1a,5,6,9a-tetrahydrocyclopenta[5,6]cyclonona[1,2-b]oxiren-6-yl 2,6-dideoxy-2-(methylamino)-alpha-D-galactopyranoside. The chromophoric part of neocarzinostatin, it is tightly and non-covelently bound to a 113-membered apoprotein, which serves to protect it and release it to the target DNA. It has a role as an antineoplastic agent. It is a monosaccharide derivative, a cyclopentacyclononaoxirene, a D-galactosaminide, a dioxolane and a naphthoate ester. | C[C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)O[C@H]\2[C@@H](C=C3/C2=C\C#C[C@@H]4[C@@](O4)(C#C3)[C@H]5COC(=O)O5)OC(=O)C6=C(C=CC7=C6C=C(C=C7C)OC)O)NC)O)O |
L-arginine amide is an amino acid amide resulting from the formal condensation of the carboxy group of L-arginine with ammonia. It is an amino acid amide, a member of guanidines and a L-arginine derivative. It is a conjugate base of a L-arginine amide(1+). | C(C[C@@H](C(=O)N)N)CN=C(N)N |
Beta-D-arabinofuranose 5-phosphate is an D-arabinose 5-phosphate that is beta-D-arabinofuranose attached to a phosphate group at position 5. It is functionally related to a beta-D-arabinofuranose. | C([C@@H]1[C@H]([C@@H]([C@@H](O1)O)O)O)OP(=O)(O)O |
Fusicoccin is an acetate ester. It has a role as a toxin. | C[C@@H]1[C@@H]\2CC[C@@H](/C2=C/[C@]3([C@H](CC(=C3[C@H]([C@@H]1O)O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(C)(C)C=C)O)OC(=O)C)O)[C@H](C)COC(=O)C)O)C)COC |
2,6-diamino-2,6-dideoxy-alpha-D-glucose is an amino sugar that is alpha-D-glucose in which the 2 and 6-hydroxy groups are replaced by amino groups. It is an amino sugar and a dideoxyhexose derivative. 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)N |
2'-amino-2'-deoxyadenosine is a purine 2'-deoxyribonucleoside. | C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)N)N |
Afegostat is a member of piperidines. | C1[C@@H]([C@H]([C@@H](CN1)O)O)CO |
1-[(1S,3S,4R,5S)-3-hydroxy-4-(hydroxymethyl)bicyclo[3.1.0]hexan-1-yl]thymine is a carbobicyclic compound that is bicyclo[3.1.0]hexane which is substituted at the 1-pro-S, 3-pro-S, and 4-pro-R positions by thymin-1-yl, hydroxy, and hydroxymethyl groups, respectively. It is a pyrimidone, a carbobicyclic compound, a C-glycosyl pyrimidine, a primary alcohol and a secondary alcohol. It is functionally related to a thymine. | CC1=CN(C(=O)NC1=O)[C@]23C[C@H]2[C@@H]([C@H](C3)O)CO |
5-O-phosphono-beta-D-ribofuranose is a D-ribofuranose 5-phosphate with an beta-configuration at anomeric position. | C([C@@H]1[C@H]([C@H]([C@@H](O1)O)O)O)OP(=O)(O)O |
(R)-monothioglycerol is a monothioglycerol that has R configuration. | C([C@H](CS)O)O |
1-(3-O-sulfo-beta-D-galactosyl)-N-stearoylsphingosine is a N-acyl-beta-D-galactosylsphingosine having a sulfo group at the 3-position on the galactose ring and stearoyl as the N-acyl group. It has a role as an epitope. It is a N-acyl-beta-D-galactosylsphingosine and a galactosylceramide sulfate. It is a conjugate acid of a 1-(3-O-sulfo-beta-D-galactosyl)-N-stearoylsphingosine(1-). | CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)OS(=O)(=O)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O |
Phe-Pro-Arg is an oligopeptide. | C1C[C@H](N(C1)C(=O)[C@H](CC2=CC=CC=C2)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O |
Obeticholic acid 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 a role as a farnesoid X receptor agonist and a hepatoprotective agent. It is a dihydroxy-5beta-cholanic acid, a 3alpha-hydroxy steroid and a 7alpha-hydroxy steroid. It is functionally related to a chenodeoxycholic acid. | CC[C@@H]1[C@@H]2C[C@@H](CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3[C@@H]1O)CC[C@@H]4[C@H](C)CCC(=O)O)C)C)O |
3-deoxychenodeoxycholic acid is a monohydroxy-5beta-cholanic acid in which the hydroxy group is located at the 7alpha-position. A structural derivative of the bile acid, chenodeoxycholic acid. It has a role as a human metabolite. It is a monohydroxy-5beta-cholanic acid, a bile acid and a 7alpha-hydroxy steroid. | C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CCCC4)C)O)C |
9a-(2-hydroxyethyl)dihydrothiochrome diphosphate is a pyrimidinothiazolopyrimidine that is dihydrothiochrome diphosphate in which the hydrogen at position 9a has been replaced by a 2-hydroxyethyl group. It is a pyrimidinothiazolopyrimidine, an organic diphosphate and a secondary alcohol. | CC1=C(S[C@@]2(N1CC3=CN=C(N=C3N2)C)[C@H](C)O)CCOP(=O)(O)OP(=O)(O)O |
(S)-acetoin is an acetoin. | C[C@@H](C(=O)C)O |
PE(18:0/14:0) is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine. | CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCC |
D-erythro-isocitric acid is the D-erythro-stereoisomer of isocitric acid. It is a conjugate acid of a D-erythro-isocitrate(3-). It is an enantiomer of a L-erythro-isocitric acid. | C([C@@H]([C@@H](C(=O)O)O)C(=O)O)C(=O)O |
2,6-diamino-2,6-dideoxy-beta-L-idopyranose is a hexosamine that is beta-L-idopyranose in which the hydroxy groups at positions 2 and 6 are replaced by amino groups It is functionally related to a beta-L-idopyranose. | C([C@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)N)O)O)N |
2'-deoxy-2-fluoroadenosine is a member of adenosines and an organofluorine compound. | C1[C@@H]([C@H](O[C@H]1N2C=NC3=C(N=C(N=C32)F)N)CO)O |
Epothilone D is an epithilone that is epithilone C in which the hydrogen at position 13 of the oxacyclohexadec-13-ene-2,6-dione macrocycle has been replaced by a methyl group. It has a role as a microtubule-stabilising agent. | C[C@H]1CCC/C(=C\C[C@H](OC(=O)C[C@@H](C(C(=O)[C@@H]([C@H]1O)C)(C)C)O)/C(=C/C2=CSC(=N2)C)/C)/C |
Devancoaminyl vancomycin is a glycopeptide that is vancomycin lacking the vancoaminyl residue. It has a role as an antimicrobial agent and a bacterial metabolite. It is a monosaccharide derivative, a cyclic ether, a heterodetic cyclic peptide, a polyphenol, an organochlorine compound and a glycopeptide. It is functionally related to a vancomycin aglycone. It is a tautomer of a devancoaminyl vancomycin zwitterion. | CC(C)C[C@H](C(=O)N[C@@H]1[C@@H](C2=CC(=C(C=C2)OC3=CC4=CC(=C3O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)OC6=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]4NC(=O)[C@@H](NC1=O)CC(=O)N)O)C(=O)O)O)Cl)Cl)O)NC |
(R)-3-hydroxydecanoyl-CoA 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-hydroxydecanoic acid. It is a (R)-3-hydroxyacyl-CoA and a 3-hydroxydecanoyl-CoA. It is functionally related to a decanoic acid. It is a conjugate acid of a (R)-3-hydroxydecanoyl-CoA(4-). | 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 |
Stigmatellin A is a member of the class of chromones that is isolated from Stigmatella aurantiaca Sg a15. It has a role as a bacterial metabolite and a quinol oxidation site inhibitor. It is a member of chromones, a member of phenols, an aromatic ether and an olefinic compound. | C/C=C(\C)/C=C/C=C/[C@@H]([C@@H](C)[C@H]([C@@H](C)CCC1=C(C(=O)C2=C(O1)C(=C(C=C2OC)OC)O)C)OC)OC |
9-beta-D-xylofuranosyladenine is a purine nucleoside in which adenine is attached to xylofuranose via a beta-N(9)-glycosidic bond. It is functionally related to an adenine. | C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@H]([C@H](O3)CO)O)O)N |
Menaquinol-7 is a menaquinol whose structure comprises a 2-methylbenzohydroquinone nucleus and a side chain of seven isoprenoid units. It has a role as an electron donor. | CC1=C(C2=CC=CC=C2C(=C1C/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)O)O |
1,2-dioctadecanoyl-sn-glycerol-3-phosphate is a 1-acyl-2-octadecanoyl-sn-glycerol-3-phosphate in which the 1-acyl group is also octadecanoyl. It is a 1-acyl-2-octadecanoyl-sn-glycero-3-phosphate and a phosphatidic acid. It is a conjugate acid of a 1,2-dioctadecanoyl-sn-glycerol-3-phosphate(2-). | CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCCCCCCCC |
(5S)-5-(carboxymethyl)-L-proline is a L-proline derivative that is L-proline substituted at position 5 by a carboxymethyl group. It has a role as a metabolite. It is a dicarboxylic acid and a L-proline derivative. It is a conjugate acid of a (5S)-5-(carboxymethyl)-L-proline(1-). | C1C[C@H](N[C@@H]1CC(=O)O)C(=O)O |
Epothilone B is an epithilone that is epithilone D in which the double bond in the macrocyclic ring has been oxidised to the corresponding epoxide (the S,S stereoisomer). It has a role as an apoptosis inducer, an antineoplastic agent and a microtubule-stabilising agent. It is an epothilone and an epoxide. | C[C@H]1CCC[C@@]2([C@@H](O2)C[C@H](OC(=O)C[C@@H](C(C(=O)[C@@H]([C@H]1O)C)(C)C)O)/C(=C/C3=CSC(=N3)C)/C)C |
Y-27632 is a monocarboxylic acid amide that is trans-[(1R)-1-aminoethyl]cyclohexanecarboxamide in which one of the nitrogens of the aminocarbony group is substituted by a pyridine nucleus. It has been shown to exhibit inhibitory activity against Rho-associated protein kinase (ROCK) enzyme. It has a role as an EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor. It is a monocarboxylic acid amide, a member of pyridines and a primary amino compound. | C[C@H](C1CCC(CC1)C(=O)NC2=CC=NC=C2)N |
(S)-2-methyl-1-(4-methylisoquinoline-5-sulfonyl)-1,4-diazepane is a member of the class of isoquinolines that is the sulfonamide formed by the formal condensation of the sulfo group of 4-methylisoquinoline-5-sulfonic acid with the 1-amino group of (S)-2-methyl-1,4-diazepane. It has a role as an EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor. It is a member of isoquinolines and a N-sulfonyldiazepane. It is a conjugate base of a (S)-2-methyl-1-(4-methylisoquinoline-5-sulfonyl)-1,4-diazepane(2+). | C[C@H]1CNCCCN1S(=O)(=O)C2=CC=CC3=C2C(=CN=C3)C |
({[(1R,2R)-2-(uracil-1-yl)cyclopentyl]oxy}methyl)phosphonic acid is a phosphonic acid consisting of 1-cyclopentyluracil having a phosphomethoxy group at position 2 on the cyclopentyl ring with (1R,2R)-trans-stereochemistry. It is functionally related to a uracil and a phosphonic acid. | C1C[C@H]([C@@H](C1)OCP(=O)(O)O)N2C=CC(=O)NC2=O |
(-)-rolipram is the (R)-enantiomer of rolipram. It is an enantiomer of a (+)-rolipram. | COC1=C(C=C(C=C1)[C@H]2CC(=O)NC2)OC3CCCC3 |
N,N'-diacetylchitobiono-1,5-lactone is a disaccharide that is N-acetyl-D-glucosamino-1,5-lactone in which the hydroxy group at position 5 is replaced by a 2-acetamido-2-deoxy-beta-D-glucopyranosyl group. It is functionally related to a N-acetyl-beta-D-glucosamine and a N-acetyl-D-glucosamino-1,5-lactone. | CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@@H]2[C@H](OC(=O)[C@@H]([C@H]2O)NC(=O)C)CO)CO)O)O |
D-maltotetraono-1,5-lactone is a tetrasaccharide. It is functionally related to a D-glucono-1,5-lactone. | 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](OC(=O)[C@@H]([C@H]4O)O)CO)CO)CO)O)O)O)O |
N-[(5S)-5-amino-5-carboxypentanoyl]-L-cysteinyl-D-valine is a tripeptoid arising from cleavage of both rings of a penicillin derivative. It is a conjugate acid of a N-[(5S)-5-ammonio-5-carboxylatopentanoyl]-L-cysteinyl-D-valinate. | CC(C)[C@H](C(=O)O)NC(=O)[C@H](CS)NC(=O)CCC[C@@H](C(=O)O)N |
Lys-Arg-Lys is an oligopeptide. | C(CCN)C[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)O)N |
Lys-Val-Lys is an oligopeptide. | CC(C)[C@@H](C(=O)N[C@@H](CCCCN)C(=O)O)NC(=O)[C@H](CCCCN)N |
2,3-bis-O-phytanyl-sn-glycerol 1-phosphate is a glycerophospholipid that is sn-glycerol 1-phosphate carrying two O-phytanyl groups at positions 2 and 3. It is functionally related to a 2,3-di-O-phytanyl-sn-glycerol. It is a conjugate acid of a 2,3-bis-O-phytanyl-sn-glycerol 1-phosphate(2-). | C[C@H](CCC[C@H](C)CCCC(C)C)CCC[C@@H](C)CCOC[C@@H](COP(=O)(O)O)OCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C |
(2R,3R)-2,3-dihydroxy-3-methylpentanoic acid is a dihydroxy monocarboxylic acid. It is functionally related to a valeric acid. It is a conjugate acid of a (2R,3R)-2,3-dihydroxy-3-methylpentanoate. | CC[C@](C)([C@H](C(=O)O)O)O |
Beta-mannobiose is the beta-isomer of mannobiose. | 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)CO)O)O)O)O |