Record Information |
---|
Version | 1.0 |
---|
Creation Date | 2016-05-26 05:26:56 UTC |
---|
Update Date | 2016-11-09 01:21:14 UTC |
---|
Accession Number | CHEM035050 |
---|
Identification |
---|
Common Name | 3-Methylglutaconyl-CoA |
---|
Class | Small Molecule |
---|
Description | |
---|
Contaminant Sources | |
---|
Contaminant Type | Not Available |
---|
Chemical Structure | |
---|
Synonyms | Value | Source |
---|
3-Methylglutaconyl-coenzyme A | HMDB | trans-3-Methylglutaconyl-CoA | HMDB | trans-3-Methylglutaconyl-coenzyme A | HMDB |
|
---|
Chemical Formula | C27H42N7O19P3S |
---|
Average Molecular Mass | 893.644 g/mol |
---|
Monoisotopic Mass | 893.147 g/mol |
---|
CAS Registry Number | 6247-73-0 |
---|
IUPAC Name | (3E)-5-({2-[(3-{[4-({[({[5-(6-amino-9H-purin-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)-3-methyl-5-oxopent-3-enoic acid |
---|
Traditional Name | (3E)-5-[(2-{[3-({4-[({[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]-3-methyl-5-oxopent-3-enoic acid |
---|
SMILES | C\C(CC(O)=O)=C/C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OCC1OC(C(O)C1OP(O)(O)=O)N1C=NC2=C(N)N=CN=C12 |
---|
InChI Identifier | InChI=1S/C27H42N7O19P3S/c1-14(8-17(36)37)9-18(38)57-7-6-29-16(35)4-5-30-25(41)22(40)27(2,3)11-50-56(47,48)53-55(45,46)49-10-15-21(52-54(42,43)44)20(39)26(51-15)34-13-33-19-23(28)31-12-32-24(19)34/h9,12-13,15,20-22,26,39-40H,4-8,10-11H2,1-3H3,(H,29,35)(H,30,41)(H,36,37)(H,45,46)(H,47,48)(H2,28,31,32)(H2,42,43,44)/b14-9+ |
---|
InChI Key | GXKSHRDAHFLWPN-NTEUORMPSA-N |
---|
Chemical Taxonomy |
---|
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. |
---|
Kingdom | Organic compounds |
---|
Super Class | Lipids and lipid-like molecules |
---|
Class | Fatty Acyls |
---|
Sub Class | Fatty acyl thioesters |
---|
Direct Parent | Acyl 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
- 6-aminopurine
- Monosaccharide phosphate
- Organic pyrophosphate
- Pentose monosaccharide
- Imidazopyrimidine
- Purine
- Aminopyrimidine
- Monoalkyl phosphate
- Alkyl phosphate
- Fatty amide
- Imidolactam
- Monosaccharide
- N-acyl-amine
- N-substituted imidazole
- Organic phosphoric acid derivative
- Phosphoric acid ester
- Pyrimidine
- Tetrahydrofuran
- Imidazole
- Heteroaromatic compound
- Azole
- Secondary carboxylic acid amide
- Secondary alcohol
- Amino acid
- Carboxamide group
- Amino acid or derivatives
- Thiocarboxylic acid ester
- Carbothioic s-ester
- Oxacycle
- Azacycle
- Monocarboxylic acid or derivatives
- Organoheterocyclic compound
- Thiocarboxylic acid or derivatives
- Carboxylic acid derivative
- Carboxylic acid
- Sulfenyl compound
- Organosulfur compound
- Organic nitrogen compound
- Alcohol
- Amine
- Carbonyl group
- Primary amine
- Organic oxide
- Hydrocarbon derivative
- Organic oxygen compound
- Organopnictogen compound
- Organonitrogen compound
- Organooxygen compound
- Aromatic heteropolycyclic compound
|
---|
Molecular Framework | Aromatic heteropolycyclic compounds |
---|
External Descriptors | Not Available |
---|
Biological Properties |
---|
Status | Detected and Not Quantified |
---|
Origin | Not Available |
---|
Cellular Locations | Not Available |
---|
Biofluid Locations | Not Available |
---|
Tissue Locations | Not Available |
---|
Pathways | Not Available |
---|
Applications | Not Available |
---|
Biological Roles | Not Available |
---|
Chemical Roles | Not Available |
---|
Physical Properties |
---|
State | Not Available |
---|
Appearance | Not Available |
---|
Experimental Properties | Property | Value |
---|
Melting Point | Not Available | Boiling Point | Not Available | Solubility | Not Available |
|
---|
Predicted Properties | |
---|
Spectra |
---|
Spectra | Spectrum Type | Description | Splash Key | View |
---|
Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-000i-2922000140-ab8cfafbf82b69784d01 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-000i-0924000000-289a60cd136a829694ad | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-000i-2911000000-948db20c213440c24333 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0059-3921140370-36127567b61b2109c1c8 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-003r-4910010000-dffb260ce4e016ee88bd | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-057i-4900000000-b42ed3096bbd5bc2ac03 | Spectrum |
|
---|
Toxicity Profile |
---|
Route of Exposure | Not Available |
---|
Mechanism of Toxicity | Not Available |
---|
Metabolism | Not Available |
---|
Toxicity Values | Not Available |
---|
Lethal Dose | Not Available |
---|
Carcinogenicity (IARC Classification) | Not Available |
---|
Uses/Sources | Not Available |
---|
Minimum Risk Level | Not Available |
---|
Health Effects | Not Available |
---|
Symptoms | Not Available |
---|
Treatment | Not Available |
---|
Concentrations |
---|
| Not Available |
---|
External Links |
---|
DrugBank ID | Not Available |
---|
HMDB ID | HMDB0001057 |
---|
FooDB ID | FDB022396 |
---|
Phenol Explorer ID | Not Available |
---|
KNApSAcK ID | Not Available |
---|
BiGG ID | 41450 |
---|
BioCyc ID | Not Available |
---|
METLIN ID | 5971 |
---|
PDB ID | Not Available |
---|
Wikipedia Link | 3-Methylglutaconyl-CoA |
---|
Chemspider ID | 11471767 |
---|
ChEBI ID | 15488 |
---|
PubChem Compound ID | 5462214 |
---|
Kegg Compound ID | C03231 |
---|
YMDB ID | Not Available |
---|
ECMDB ID | Not Available |
---|
References |
---|
Synthesis Reference | Not Available |
---|
MSDS | Not Available |
---|
General References | |
---|