Record Information |
---|
Version |
1.0 |
---|
Update Date |
1/22/2018 12:54:54 PM |
---|
Metabolite ID | PAMDB120057 |
---|
Identification |
---|
Name: |
3-hydroxy-3-(4-methylpent-3-en-1-yl)glutaryl-CoA |
---|
Description: | Pentaanion of 3-hydroxy-3-(4-methylpent-3-en-1-yl)glutaryl-CoA arising from deprotonation of phosphate, diphosphate and carboxylic acid functions. |
---|
Structure |
|
---|
Synonyms: | - 3-hydroxy-3-isohexenyl-glutaryl-CoA
|
---|
Chemical Formula: |
C32H47N7O20P3S |
---|
Average Molecular Weight: |
974.739 |
---|
Monoisotopic Molecular
Weight: |
979.2201 |
---|
InChI Key: |
ATTJZXQHBIJXLV-AWVQIHIZSA-I |
---|
InChI: | InChI=1S/C32H52N7O20P3S/c1-18(2)6-5-8-32(47,12-21(41)42)13-22(43)63-11-10-34-20(40)7-9-35-29(46)26(45)31(3,4)15-56-62(53,54)59-61(51,52)55-14-19-25(58-60(48,49)50)24(44)30(57-19)39-17-38-23-27(33)36-16-37-28(23)39/h6,16-17,19,24-26,30,44-45,47H,5,7-15H2,1-4H3,(H,34,40)(H,35,46)(H,41,42)(H,51,52)(H,53,54)(H2,33,36,37)(H2,48,49,50)/p-5/t19-,24-,25-,26+,30-,32?/m1/s1 |
---|
CAS
number: |
Not Available |
---|
IUPAC Name: | 3'-phosphonatoadenosine 5'-{3-[(3R)-4-({3-[(2-{[3-(carboxylatomethyl)-3-hydroxy-7-methyloct-6-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate} |
---|
Traditional IUPAC Name: |
3-[2-({2-[(3-{[(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]-1,2-dihydroxy-3,3-dimethylbutylidene]amino}-1-hydroxypropylidene)amino]ethyl}sulfanyl)-2-oxoethyl]-3-hydroxy-7-methyloct-6-enoic acid |
---|
SMILES: | CC(C)=CCCC(O)(CC([O-])=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-hydroxy-3-alkylglutaryl coas. These are alpha, omega dicarboxyacyl-CoA that result from the formal condensation of the thiol group of coenzyme A with one of the carboxy groups of 3-hydroxy-3-alkylglutaric acid. |
---|
Kingdom |
Chemical entities |
---|
Super Class | Organic compounds |
---|
Class |
Lipids and lipid-like molecules |
---|
Sub Class | Fatty Acyls |
---|
Direct Parent |
3-hydroxy-3-alkylglutaryl CoAs |
---|
Alternative Parents |
|
---|
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
- Aromatic monoterpenoid
- 6-aminopurine
- Bicyclic monoterpenoid
- Monosaccharide phosphate
- Monoterpenoid
- Organic pyrophosphate
- Pentose monosaccharide
- Imidazopyrimidine
- Medium-chain hydroxy acid
- Purine
- Medium-chain fatty acid
- Aminopyrimidine
- Monoalkyl phosphate
- Hydroxy fatty acid
- Fatty acid
- Imidolactam
- Fatty amide
- Alkyl phosphate
- Unsaturated fatty acid
- Monosaccharide
- N-acyl-amine
- N-substituted imidazole
- Organic phosphoric acid derivative
- Phosphoric acid ester
- Primary aromatic amine
- Pyrimidine
- Tertiary alcohol
- Imidazole
- Heteroaromatic compound
- Tetrahydrofuran
- Azole
- Secondary alcohol
- Carbothioic s-ester
- Amino acid or derivatives
- Carboxamide group
- Secondary carboxylic acid amide
- Thiocarboxylic acid ester
- Amino acid
- Sulfenyl compound
- Carboxylic acid derivative
- Monocarboxylic acid or derivatives
- Azacycle
- Carboxylic acid
- Thiocarboxylic acid or derivatives
- Organoheterocyclic compound
- Oxacycle
- Organosulfur compound
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Alcohol
- Amine
- Primary amine
- Carbonyl group
- Organic oxide
- Hydrocarbon derivative
- Organonitrogen compound
- Organooxygen compound
- Aromatic heteropolycyclic compound
|
---|
Molecular Framework |
Aromatic heteropolycyclic compounds |
---|
External Descriptors |
|
---|
Physical Properties |
---|
State: |
Not Available |
---|
Charge: | -5 |
---|
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: |
|
---|