Record Information |
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Version | 1.0 |
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Creation Date | 2016-05-27 01:48:54 UTC |
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Update Date | 2016-11-09 01:22:36 UTC |
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Accession Number | CHEM042070 |
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Identification |
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Common Name | 5-hydroxy-feruloyl-CoA |
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Class | Small Molecule |
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Description | Not Available |
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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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4-({[({[5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-N-{2-[(2-{[3-(3-methoxy-4,5-dioxidophenyl)prop-2-enoyl]sulfanyl}ethyl)carboximidato]ethyl}-3,3-dimethylbutanecarboximidic acid | Generator | 4-({[({[5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-N-{2-[(2-{[3-(3-methoxy-4,5-dioxidophenyl)prop-2-enoyl]sulphanyl}ethyl)carboximidato]ethyl}-3,3-dimethylbutanecarboximidate | Generator | 4-({[({[5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-N-{2-[(2-{[3-(3-methoxy-4,5-dioxidophenyl)prop-2-enoyl]sulphanyl}ethyl)carboximidato]ethyl}-3,3-dimethylbutanecarboximidic acid | Generator |
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Chemical Formula | C31H40N7O20P3S |
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Average Molecular Mass | 955.670 g/mol |
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Monoisotopic Mass | 955.128 g/mol |
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CAS Registry Number | Not Available |
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IUPAC Name | [5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methyl {[3-({2-[(2-{[3-(3,4-dihydroxy-5-methoxyphenyl)prop-2-enoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)-3-hydroxy-2,2-dimethylpropyl phosphonato]oxy}phosphonate |
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Traditional Name | [5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methyl [3-({2-[(2-{[3-(3,4-dihydroxy-5-methoxyphenyl)prop-2-enoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)-3-hydroxy-2,2-dimethylpropyl phosphonato]oxyphosphonate |
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SMILES | COC1=CC(C=CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OCC2OC(C(O)C2OP([O-])([O-])=O)N2C=NC3=C2N=CN=C3N)=CC(O)=C1O |
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InChI Identifier | InChI=1S/C31H44N7O20P3S/c1-31(2,26(44)29(45)34-7-6-20(40)33-8-9-62-21(41)5-4-16-10-17(39)23(42)18(11-16)53-3)13-55-61(51,52)58-60(49,50)54-12-19-25(57-59(46,47)48)24(43)30(56-19)38-15-37-22-27(32)35-14-36-28(22)38/h4-5,10-11,14-15,19,24-26,30,39,42-44H,6-9,12-13H2,1-3H3,(H,33,40)(H,34,45)(H,49,50)(H,51,52)(H2,32,35,36)(H2,46,47,48)/p-4 |
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InChI Key | ILSPFIPSQSFPCN-UHFFFAOYSA-J |
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Chemical Taxonomy |
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Description | belongs to the class of organic compounds known as 2-enoyl coas. These are organic compounds containing a coenzyme A substructure linked to a 2-enoyl 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 | 2-enoyl CoAs |
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Alternative Parents | |
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Substituents | - Coenzyme a or derivatives
- Purine ribonucleoside diphosphate
- Purine ribonucleoside bisphosphate
- Purine ribonucleoside 3',5'-bisphosphate
- Pentose-5-phosphate
- Pentose phosphate
- Ribonucleoside 3'-phosphate
- Hydroxycinnamic acid or derivatives
- Cinnamic acid or derivatives
- N-glycosyl compound
- Glycosyl compound
- Beta amino acid or derivatives
- 6-aminopurine
- Methoxyphenol
- Monosaccharide phosphate
- Organic pyrophosphate
- Purine
- Imidazopyrimidine
- Methoxybenzene
- Catechol
- Phenoxy compound
- Anisole
- Phenol ether
- Styrene
- Phenol
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Alkyl aryl ether
- Aminopyrimidine
- Monocyclic benzene moiety
- Fatty amide
- Imidolactam
- Benzenoid
- Alkyl phosphate
- Monosaccharide
- N-acyl-amine
- N-substituted imidazole
- Organic phosphoric acid derivative
- Phosphoric acid ester
- Pyrimidine
- Tetrahydrofuran
- Azole
- Heteroaromatic compound
- Imidazole
- Secondary alcohol
- Secondary carboxylic acid amide
- Thiocarboxylic acid ester
- Carboxamide group
- Carbothioic s-ester
- Amino acid or derivatives
- Sulfenyl compound
- Organoheterocyclic compound
- Thiocarboxylic acid or derivatives
- Ether
- Azacycle
- Oxacycle
- Carboxylic acid derivative
- Organopnictogen compound
- Organic oxygen compound
- Organic nitrogen compound
- Carbonyl group
- Organonitrogen compound
- Organooxygen compound
- Organosulfur compound
- Primary amine
- Alcohol
- Hydrocarbon derivative
- Organic oxide
- Amine
- 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 | HMDB0304216 |
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FooDB ID | FDB030572 |
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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 | Not Available |
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PubChem Compound ID | Not Available |
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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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