| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-09-30 22:52:17 UTC |
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| Update Date | 2020-04-22 15:10:05 UTC |
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| BMDB ID | BMDB0002185 |
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| Secondary Accession Numbers | |
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| Metabolite Identification |
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| Common Name | 3-trans,5-cis-Octadienoyl-CoA |
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| Description | 3-trans,5-cis-Octadienoyl-CoA belongs to the class of organic compounds known as purine 3'-deoxyribonucleoside diphosphates. These are purine nucleotides with diphosphate group linked to the ribose moiety lacking a hydroxyl group at position 3. 3-trans,5-cis-Octadienoyl-CoA is a strong basic compound (based on its pKa). |
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| Structure | |
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| Synonyms | | Value | Source |
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| 4-({[({[(2S,3S,4R,5S)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonomethyl)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-3,3-dimethyl-N-[2-({2-[(2E,4Z)-octa-2,4-dienoylsulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]butanimidate | Generator | | 4-({[({[(2S,3S,4R,5S)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonomethyl)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-3,3-dimethyl-N-[2-({2-[(2E,4Z)-octa-2,4-dienoylsulphanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]butanimidate | Generator | | 4-({[({[(2S,3S,4R,5S)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonomethyl)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-3,3-dimethyl-N-[2-({2-[(2E,4Z)-octa-2,4-dienoylsulphanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]butanimidic acid | Generator |
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| Chemical Formula | C30H48N7O16P3S |
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| Average Molecular Weight | 887.73 |
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| Monoisotopic Molecular Weight | 887.209110662 |
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| IUPAC Name | 4-({[({[(2S,3S,4R,5S)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonomethyl)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-3,3-dimethyl-N-[2-({2-[(2E,4Z)-octa-2,4-dienoylsulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]butanimidic acid |
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| Traditional Name | 3-trans,5-cis-octadienoyl-coa |
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| CAS Registry Number | Not Available |
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| SMILES | [H]\C(CCC)=C(/[H])\C(\[H])=C(/[H])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])CP(O)(O)=O |
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| InChI Identifier | InChI=1S/C30H48N7O16P3S/c1-4-5-6-7-8-9-22(39)57-13-12-32-21(38)10-11-33-28(42)25(41)30(2,3)16-51-56(48,49)53-55(46,47)50-14-20-19(15-54(43,44)45)24(40)29(52-20)37-18-36-23-26(31)34-17-35-27(23)37/h6-9,17-20,24-25,29,40-41H,4-5,10-16H2,1-3H3,(H,32,38)(H,33,42)(H,46,47)(H,48,49)(H2,31,34,35)(H2,43,44,45)/b7-6-,9-8+/t19-,20-,24-,25?,29+/m1/s1 |
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| InChI Key | YHRBHCTXYJGORE-DSRLYFPNSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as purine 3'-deoxyribonucleoside diphosphates. These are purine nucleotides with diphosphate group linked to the ribose moiety lacking a hydroxyl group at position 3. |
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| Kingdom | Organic compounds |
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| Super Class | Nucleosides, nucleotides, and analogues |
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| Class | Purine nucleotides |
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| Sub Class | Purine deoxyribonucleotides |
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| Direct Parent | Purine 3'-deoxyribonucleoside diphosphates |
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| Alternative Parents | |
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| Substituents | - Purine 3'-deoxyribonucleoside diphosphate
- Pentose phosphate
- Pentose-5-phosphate
- Beta amino acid or derivatives
- 6-aminopurine
- Monosaccharide phosphate
- Organic pyrophosphate
- Pentose monosaccharide
- Imidazopyrimidine
- Purine
- Aminopyrimidine
- Monoalkyl phosphate
- Fatty acyl thioester
- Organic phosphoric acid derivative
- Phosphoric acid ester
- Imidolactam
- Fatty acyl
- Pyrimidine
- N-substituted imidazole
- Alkyl phosphate
- Fatty amide
- Monosaccharide
- N-acyl-amine
- Organophosphonic acid
- Oxolane
- Heteroaromatic compound
- Azole
- Organophosphonic acid derivative
- Imidazole
- Carbothioic s-ester
- Thiocarboxylic acid ester
- Secondary carboxylic acid amide
- Secondary alcohol
- Carboxamide group
- Amino acid or derivatives
- Organoheterocyclic compound
- Azacycle
- Carboxylic acid derivative
- Sulfenyl compound
- Oxacycle
- Thiocarboxylic acid or derivatives
- Alcohol
- Organic nitrogen compound
- Organic oxide
- Hydrocarbon derivative
- Organonitrogen compound
- Carbonyl group
- Organic oxygen compound
- Organooxygen compound
- Organophosphorus compound
- Organosulfur compound
- Amine
- Primary amine
- Aromatic heteropolycyclic compound
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| Molecular Framework | Aromatic heteropolycyclic compounds |
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| External Descriptors | Not Available |
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| Ontology |
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| Status | Expected but not Quantified |
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| Origin | |
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| Biofunction | Not Available |
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| Application | Not Available |
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| Cellular locations | Not Available |
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| Physical Properties |
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| State | Solid |
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| Experimental Properties | | Property | Value | Reference |
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| Melting Point | Not Available | Not Available | | Boiling Point | Not Available | Not Available | | Water Solubility | Not Available | Not Available | | LogP | Not Available | Not Available |
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| Predicted Properties | |
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| Spectra |
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| Spectra | |
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