Record Information |
---|
Version |
1.0 |
---|
Update Date |
1/22/2018 12:54:54 PM |
---|
Metabolite ID | PAMDB120349 |
---|
Identification |
---|
Name: |
7-methyl-3-oxooct-6-enoyl-CoA |
---|
Description: | A 3-oxo-fatty acyl-CoA(4−) arising from deprotonation of the phosphate and diphosphate groups of 7-methyl-3-oxooct-6-enoyl-CoA; major species at pH 7.3. |
---|
Structure |
|
---|
Synonyms: | - 3-oxo-7-methyloct-6-enoyl-CoA(4−)
- 3-oxo-7-methyloct-6-enoyl-coenzyme A(4−)
- 7-methyl-3-oxooct-6-enoyl-CoA
- 7-methyl-3-oxooct-6-enoyl-coenzyme A(4−)
|
---|
Chemical Formula: |
C30H44N7O18P3S |
---|
Average Molecular Weight: |
915.695 |
---|
Monoisotopic Molecular
Weight: |
919.1989 |
---|
InChI Key: |
LPMIXVANMSEERY-FUEUKBNZSA-J |
---|
InChI: | InChI=1S/C30H48N7O18P3S/c1-17(2)6-5-7-18(38)12-21(40)59-11-10-32-20(39)8-9-33-28(43)25(42)30(3,4)14-52-58(49,50)55-57(47,48)51-13-19-24(54-56(44,45)46)23(41)29(53-19)37-16-36-22-26(31)34-15-35-27(22)37/h6,15-16,19,23-25,29,41-42H,5,7-14H2,1-4H3,(H,32,39)(H,33,43)(H,47,48)(H,49,50)(H2,31,34,35)(H2,44,45,46)/p-4/t19-,23-,24-,25+,29-/m1/s1 |
---|
CAS
number: |
Not Available |
---|
IUPAC Name: | 3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-{[3-({2-[(7-methyl-3-oxooct-6-enoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-4-oxobutyl] diphosphate} |
---|
Traditional IUPAC Name: |
(2R)-4-[({[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-2-hydroxy-3,3-dimethyl-N-[2-({2-[(7-methyl-3-oxooct-6-enoyl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]butanimidic acid |
---|
SMILES: | CC(C)=CCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(OP(=O)(OCC1(C(OP([O-])(=O)[O-])C(O)C(O1)N3(C2(=C(C(N)=NC=N2)N=C3))))[O-])[O-] |
---|
Chemical Taxonomy |
---|
Taxonomy Description | This compound belongs to the class of chemical entities known as 3-oxo-acyl coas. These are organic compounds containing a 3-oxo acylated coenzyme A derivative. |
---|
Kingdom |
Chemical entities |
---|
Super Class | Organic compounds |
---|
Class |
Lipids and lipid-like molecules |
---|
Sub Class | Fatty Acyls |
---|
Direct Parent |
3-oxo-acyl CoAs |
---|
Alternative Parents |
|
---|
Substituents |
- Coenzyme a or derivatives
- Purine ribonucleoside 3',5'-bisphosphate
- Purine ribonucleoside bisphosphate
- Purine ribonucleoside diphosphate
- Ribonucleoside 3'-phosphate
- Pentose phosphate
- Pentose-5-phosphate
- Beta amino acid or derivatives
- Glycosyl compound
- N-glycosyl compound
- 6-aminopurine
- Monosaccharide phosphate
- Organic pyrophosphate
- Pentose monosaccharide
- Imidazopyrimidine
- Purine
- Monoalkyl phosphate
- Aminopyrimidine
- 1,3-dicarbonyl compound
- Imidolactam
- Monosaccharide
- N-acyl-amine
- N-substituted imidazole
- Organic phosphoric acid derivative
- Pyrimidine
- Alkyl phosphate
- Primary aromatic amine
- Fatty amide
- Phosphoric acid ester
- Tetrahydrofuran
- Imidazole
- Azole
- Heteroaromatic compound
- Carbothioic s-ester
- Secondary alcohol
- Ketone
- Thiocarboxylic acid ester
- Carboxamide group
- Secondary carboxylic acid amide
- Amino acid or derivatives
- Sulfenyl compound
- Thiocarboxylic acid or derivatives
- Organoheterocyclic compound
- Azacycle
- Oxacycle
- Carboxylic acid derivative
- Organosulfur compound
- Organic oxygen compound
- Hydrocarbon derivative
- Carbonyl group
- Organic nitrogen compound
- Primary amine
- Organopnictogen compound
- Organic oxide
- Organooxygen compound
- Organonitrogen compound
- Amine
- Alcohol
- Aromatic heteropolycyclic compound
|
---|
Molecular Framework |
Aromatic heteropolycyclic compounds |
---|
External Descriptors |
|
---|
Physical Properties |
---|
State: |
Not Available |
---|
Charge: | -4 |
---|
Melting point: |
Not Available |
---|
Experimental Properties: |
Property | Value | Reference |
---|
Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
|
---|
Predicted Properties |
|
---|
Biological Properties |
---|
Cellular Locations: |
Not Available |
---|
Reactions: | |
---|
Pathways: |
|
---|
Spectra |
---|
Spectra: |
Not Available |
---|
References |
---|
References: |
- Magrane M, Consortium U: UniProt Knowledgebase: a hub of integrated protein data. Database (Oxford). 2011 Mar 29;2011:bar009. doi: 10.1093/database/bar009. Print 2011. [21447597 ]
|
---|
Synthesis Reference: |
Not Available |
---|
Material Safety Data Sheet (MSDS) |
Not Available |
---|
Links |
---|
External Links: |
|
---|