| Record Information |
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| Version | 2.0 |
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| Creation Date | 2015-06-04 15:11:39 -0600 |
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| Update Date | 2015-08-05 16:22:04 -0600 |
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| Secondary Accession Numbers | |
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| Identification |
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| Name: | Halide |
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| Description | Any heteroatomic molecular entity that is a chemical compound of halogen with other chemical elements |
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| Structure | |
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| Synonyms: | - 3-(4-Methylpent-3-en-1-yl)-pent-2-enedioyl-CoA
- Isohexenyl-glutaconyl-CoA
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| Chemical Formula: | C32H50N7O19P3S |
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| Weight: | Average: 961.76
Monoisotopic: 961.209504586 |
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| InChI Key: | BVEJAKPMABGOEE-JQQGIELXSA-N |
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| InChI: | InChI=1S/C32H50N7O19P3S/c1-18(2)6-5-7-19(12-22(41)42)13-23(43)62-11-10-34-21(40)8-9-35-30(46)27(45)32(3,4)15-55-61(52,53)58-60(50,51)54-14-20-26(57-59(47,48)49)25(44)31(56-20)39-17-38-24-28(33)36-16-37-29(24)39/h6,13,16-17,20,25-27,31,44-45H,5,7-12,14-15H2,1-4H3,(H,34,40)(H,35,46)(H,41,42)(H,50,51)(H,52,53)(H2,33,36,37)(H2,47,48,49)/b19-13+/t20-,25-,26-,27+,31-/m1/s1 |
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| CAS number: | Not Available |
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| IUPAC Name: | (3E)-3-{2-[(2-{3-[(2R)-3-[({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-2-hydroxy-3-methylbutanamido]propanamido}ethyl)sulfanyl]-2-oxoethylidene}-7-methyloct-6-enoic acid |
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| Traditional IUPAC Name: | (3E)-3-{2-[(2-{3-[(2R)-3-{[({[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]methyl}-2-hydroxy-3-methylbutanamido]propanamido}ethyl)sulfanyl]-2-oxoethylidene}-7-methyloct-6-enoic acid |
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| SMILES: | CC(C)=CCC\C(CC(O)=O)=C/C(=O)SCCNC(=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)N1C=NC2=C1N=CN=C2N |
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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
- Purine ribonucleoside 3',5'-bisphosphate
- Purine ribonucleoside bisphosphate
- Purine ribonucleoside diphosphate
- Pentose phosphate
- Pentose-5-phosphate
- Ribonucleoside 3'-phosphate
- Beta amino acid or derivatives
- Glycosyl compound
- N-glycosyl compound
- Organic pyrophosphate
- Monoterpenoid
- Pentose monosaccharide
- Monosaccharide phosphate
- Aromatic monoterpenoid
- 6-aminopurine
- Bicyclic monoterpenoid
- Imidazopyrimidine
- Purine
- Medium-chain fatty acid
- Aminopyrimidine
- Monoalkyl phosphate
- Hydroxy fatty acid
- Fatty acid
- Organic phosphoric acid derivative
- N-substituted imidazole
- N-acyl-amine
- Fatty amide
- Pyrimidine
- Unsaturated fatty acid
- Alkyl phosphate
- Phosphoric acid ester
- Imidolactam
- Monosaccharide
- Azole
- Tetrahydrofuran
- Heteroaromatic compound
- Imidazole
- Amino acid or derivatives
- Carbothioic s-ester
- Thiocarboxylic acid ester
- Secondary carboxylic acid amide
- Carboxamide group
- Secondary alcohol
- Amino acid
- Monocarboxylic acid or derivatives
- Sulfenyl compound
- Azacycle
- Thiocarboxylic acid or derivatives
- Organoheterocyclic compound
- Oxacycle
- Carboxylic acid derivative
- Carboxylic acid
- Organonitrogen compound
- Organic nitrogen compound
- Carbonyl group
- Alcohol
- Amine
- Hydrocarbon derivative
- Organic oxide
- Primary amine
- Organopnictogen compound
- Organic oxygen compound
- Organosulfur compound
- Organooxygen compound
- Aromatic heteropolycyclic compound
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| Molecular Framework | Aromatic heteropolycyclic compounds |
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| External Descriptors | |
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| Physical Properties |
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| State: | Not Available |
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| Charge: | -5 |
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| Melting point: | Not Available |
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| Experimental Properties: | |
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| Predicted Properties | |
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| Biological Properties |
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| Cellular Locations: | Cytoplasm |
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| Reactions: | |
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| SMPDB Pathways: | |
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| KEGG Pathways: | - Drug metabolism - cytochrome P450 ec00982
- Glutathione metabolism ec00480
- Metabolism of xenobiotics by cytochrome P450 ec00980
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| EcoCyc Pathways: | Not Available |
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| Concentrations |
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| Not Available |
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| Spectra |
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| Spectra: | |
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| References |
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| References: | Not Available |
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| Synthesis Reference: | Not Available |
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| Material Safety Data Sheet (MSDS) | Not Available |
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| Links |
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| External Links: | | Resource | Link |
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| CHEBI ID | 15480 | | HMDB ID | Not Available | | Pubchem Compound ID | 11966140 | | Kegg ID | C00462 | | ChemSpider ID | Not Available | | Wikipedia ID | Halide | | BioCyc ID | Not Available |
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