Record Information |
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Version | 1.0 |
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Creation Date | 2016-05-27 01:40:26 UTC |
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Update Date | 2016-11-09 01:22:31 UTC |
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Accession Number | CHEM041726 |
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Identification |
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Common Name | (24E)-3α,7α,12α-trihydroxy-5β-cholest-24-enoyl-CoA |
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Class | Small Molecule |
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Description | Tetraanion of (24E)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholest-24-en-26-oyl-CoA arising from deprotonation of the phosphate and diphosphate OH groups. |
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Contaminant Sources | |
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Contaminant Type | Not Available |
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Chemical Structure | |
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Synonyms | Value | Source |
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(24E)-3alpha,7alpha,12alpha-Trihydroxy-5beta-cholest-24-en-26-oyl-CoA | ChEBI | (24E)-3alpha,7alpha,12alpha-Trihydroxy-5beta-cholest-24-en-26-oyl-CoA tetraanion | ChEBI | (24E)-3a,7a,12a-Trihydroxy-5b-cholest-24-en-26-oyl-CoA | Generator | (24E)-3Α,7α,12α-trihydroxy-5β-cholest-24-en-26-oyl-CoA | Generator | (24E)-3a,7a,12a-Trihydroxy-5b-cholest-24-en-26-oyl-CoA tetraanion | Generator | (24E)-3Α,7α,12α-trihydroxy-5β-cholest-24-en-26-oyl-CoA tetraanion | Generator | (24E)-3a,7a,12a-Trihydroxy-5b-cholest-24-en-26-oyl-CoA(4-) | Generator | (24E)-3α,7α,12α-trihydroxy-5β-cholest-24-en-26-oyl-CoA(4-) | Generator |
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Chemical Formula | C48H74N7O20P3S |
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Average Molecular Mass | 1194.130 g/mol |
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Monoisotopic Mass | 1193.394 g/mol |
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CAS Registry Number | Not Available |
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IUPAC Name | (2R)-4-({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-3,3-dimethyl-N-{2-[(2-{[(2E,6R)-2-methyl-6-[(1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]hept-2-enoyl]sulfanyl}ethyl)carboximidato]ethyl}butanecarboximidate |
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Traditional Name | (2R)-4-[({[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-2-hydroxy-3,3-dimethyl-N-{2-[(2-{[(2E,6R)-2-methyl-6-[(1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]hept-2-enoyl]sulfanyl}ethyl)carboximidato]ethyl}butanecarboximidate |
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SMILES | [H]\C(CC[C@@]([H])(C)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@]([H])(O)C[C@]4([H])C[C@]([H])(O)CC[C@]4(C)[C@@]3([H])C[C@]([H])(O)[C@]12C)=C(\C)C(=O)SCCN=C([O-])CCN=C([O-])[C@]([H])(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@@]1([H])O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)[C@]([H])(O)[C@]1([H])OP([O-])([O-])=O |
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InChI Identifier | InChI=1S/C48H78N7O20P3S/c1-25(29-10-11-30-36-31(20-34(58)48(29,30)6)47(5)14-12-28(56)18-27(47)19-32(36)57)8-7-9-26(2)45(63)79-17-16-50-35(59)13-15-51-43(62)40(61)46(3,4)22-72-78(69,70)75-77(67,68)71-21-33-39(74-76(64,65)66)38(60)44(73-33)55-24-54-37-41(49)52-23-53-42(37)55/h9,23-25,27-34,36,38-40,44,56-58,60-61H,7-8,10-22H2,1-6H3,(H,50,59)(H,51,62)(H,67,68)(H,69,70)(H2,49,52,53)(H2,64,65,66)/p-4/b26-9+/t25-,27+,28-,29-,30+,31+,32-,33-,34+,36+,38-,39-,40+,44-,47+,48-/m1/s1 |
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InChI Key | QVDPWQVOSKJUES-JMOYVIBVSA-J |
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Chemical Taxonomy |
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Description | belongs to the class of organic compounds known as acyl coas. These are organic compounds containing a coenzyme A substructure linked to an acyl chain. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Fatty Acyls |
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Sub Class | Fatty acyl thioesters |
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Direct Parent | Acyl CoAs |
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Alternative Parents | |
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Substituents | - Coenzyme a or derivatives
- Steroidal glycoside
- Purine ribonucleoside diphosphate
- Purine ribonucleoside bisphosphate
- Purine ribonucleoside 3',5'-bisphosphate
- Trihydroxy bile acid, alcohol, or derivatives
- Hydroxy bile acid, alcohol, or derivatives
- Cholane-skeleton
- Bile acid, alcohol, or derivatives
- 7-hydroxysteroid
- 12-hydroxysteroid
- 3-alpha-hydroxysteroid
- 3-hydroxysteroid
- Hydroxysteroid
- Steroid
- Pentose-5-phosphate
- Ribonucleoside 3'-phosphate
- Pentose phosphate
- Beta amino acid or derivatives
- Glycosyl compound
- N-glycosyl compound
- 6-aminopurine
- Monosaccharide phosphate
- Organic pyrophosphate
- Imidazopyrimidine
- Purine
- Aminopyrimidine
- Fatty amide
- Alkyl phosphate
- Monosaccharide
- N-acyl-amine
- N-substituted imidazole
- Organic phosphoric acid derivative
- Phosphoric acid ester
- Imidolactam
- Pyrimidine
- Azole
- Tetrahydrofuran
- Cyclic alcohol
- Heteroaromatic compound
- Imidazole
- Carbothioic s-ester
- Carboxamide group
- Secondary alcohol
- Amino acid or derivatives
- Thiocarboxylic acid ester
- Secondary carboxylic acid amide
- Organoheterocyclic compound
- Polyol
- Azacycle
- Oxacycle
- Carboxylic acid derivative
- Sulfenyl compound
- Thiocarboxylic acid or derivatives
- Organopnictogen compound
- Primary amine
- Organonitrogen compound
- Carbonyl group
- Organic oxygen compound
- Organic nitrogen compound
- Organooxygen compound
- Amine
- Organosulfur compound
- Alcohol
- Organic oxide
- Hydrocarbon derivative
- Organic anion
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic heteropolycyclic compounds |
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External Descriptors | |
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Biological Properties |
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Status | Detected and Not Quantified |
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Origin | Not Available |
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Cellular Locations | Not Available |
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Biofluid Locations | Not Available |
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Tissue Locations | Not Available |
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Pathways | Not Available |
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Applications | Not Available |
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Biological Roles | Not Available |
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Chemical Roles | Not Available |
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Physical Properties |
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State | Not Available |
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Appearance | Not Available |
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Experimental Properties | Property | Value |
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Melting Point | Not Available | Boiling Point | Not Available | Solubility | Not Available |
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Predicted Properties | |
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Spectra |
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Spectra | Not Available |
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Toxicity Profile |
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Route of Exposure | Not Available |
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Mechanism of Toxicity | Not Available |
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Metabolism | Not Available |
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Toxicity Values | Not Available |
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Lethal Dose | Not Available |
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Carcinogenicity (IARC Classification) | Not Available |
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Uses/Sources | Not Available |
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Minimum Risk Level | Not Available |
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Health Effects | Not Available |
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Symptoms | Not Available |
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Treatment | Not Available |
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Concentrations |
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| Not Available |
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External Links |
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DrugBank ID | Not Available |
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HMDB ID | Not Available |
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FooDB ID | FDB030101 |
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Phenol Explorer ID | Not Available |
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KNApSAcK ID | Not Available |
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BiGG ID | Not Available |
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BioCyc ID | Not Available |
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METLIN ID | Not Available |
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PDB ID | Not Available |
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Wikipedia Link | Not Available |
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Chemspider ID | Not Available |
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ChEBI ID | 59879 |
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PubChem Compound ID | 46878544 |
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Kegg Compound ID | Not Available |
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YMDB ID | Not Available |
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ECMDB ID | Not Available |
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References |
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Synthesis Reference | Not Available |
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MSDS | Not Available |
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General References | Not Available |
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