Record Information |
---|
Version |
1.0 |
---|
Update Date |
1/22/2018 12:54:54 PM |
---|
Metabolite ID | PAMDB001668 |
---|
Identification |
---|
Name: |
Octadecenoyl-CoA (N-C18:1CoA) |
---|
Description: | Octadecenoyl-coa (n-c18:1coa) belongs to the class of Acyl CoAs. These are organic compounds contaning a coenzyme A substructure linked to another moeity through an ester bond. (inferred from compound structure) |
---|
Structure |
|
---|
Synonyms: | Not Available |
---|
Chemical Formula: |
C39H64N7O17P3S |
---|
Average Molecular Weight: |
1027.948 |
---|
Monoisotopic Molecular
Weight: |
1027.329223883 |
---|
InChI Key: |
NBCCUIHOHUKBMK-KBEKLFCESA-J |
---|
InChI: | InChI=1S/C39H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h18-19,26-28,32-34,38,49-50H,4-17,20-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/p-4/t28-,32-,33-,34?,38-/m1/s1 |
---|
CAS
number: |
Not Available |
---|
IUPAC Name: | 4-({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-3,3-dimethyl-N-(2-{[2-(octadec-2-enoylsulfanyl)ethyl]carboximidato}ethyl)butanecarboximidate |
---|
Traditional IUPAC Name: |
4-[({[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-2-hydroxy-3,3-dimethyl-N-(2-{[2-(octadec-2-enoylsulfanyl)ethyl]carboximidato}ethyl)butanecarboximidate |
---|
SMILES: | [H]C(O)(C([O-])=NCCC([O-])=NCCSC(=O)C=CCCCCCCCCCCCCCCC)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])OP([O-])([O-])=O |
---|
Chemical Taxonomy |
---|
Taxonomy Description | This compound belongs to the class of organic compounds known as long-chain 2-enoyl coas. These are organic compounds containing a coenzyme A substructure linked to a long-chain 2-enoyl chain of 13 to 21 carbon atoms. |
---|
Kingdom |
Organic compounds |
---|
Super Class | Lipids and lipid-like molecules |
---|
Class |
Fatty Acyls |
---|
Sub Class | Fatty acyl thioesters |
---|
Direct Parent |
Long-chain 2-enoyl CoAs |
---|
Alternative Parents |
|
---|
Substituents |
- Coenzyme a or derivatives
- Purine ribonucleoside diphosphate
- N-glycosyl compound
- Glycosyl compound
- Organic pyrophosphate
- Monosaccharide phosphate
- 6-aminopurine
- Purine
- Imidazopyrimidine
- Monoalkyl phosphate
- Aminopyrimidine
- Imidolactam
- Alkyl phosphate
- Pyrimidine
- Primary aromatic amine
- Phosphoric acid ester
- Organic phosphoric acid derivative
- Organic phosphate
- N-substituted imidazole
- Monosaccharide
- Heteroaromatic compound
- Oxolane
- Imidazole
- Azole
- Thiocarboxylic acid ester
- Secondary alcohol
- Oxacycle
- Azacycle
- Organoheterocyclic compound
- Sulfenyl compound
- Thioether
- Thiocarboxylic acid or derivatives
- Carboxylic acid derivative
- Carboximidic acid derivative
- Carboximidic acid
- Hydrocarbon derivative
- Primary amine
- Organosulfur compound
- Organooxygen compound
- Organonitrogen compound
- Amine
- Alcohol
- Organic anion
- Aromatic heteropolycyclic compound
|
---|
Molecular Framework |
Aromatic heteropolycyclic compounds |
---|
External Descriptors |
Not Available |
---|
Physical Properties |
---|
State: |
Not Available |
---|
Charge: | -3 |
---|
Melting point: |
Not Available |
---|
Experimental Properties: |
|
---|
Predicted Properties |
|
---|
Biological Properties |
---|
Cellular Locations: |
Cytoplasm |
---|
Reactions: | |
---|
Pathways: |
Not Available |
---|
Spectra |
---|
Spectra: |
|
---|
References |
---|
References: |
Not Available |
---|
Synthesis Reference: |
Not Available |
---|
Material Safety Data Sheet (MSDS) |
Not Available |
---|
Links |
---|
External Links: |
Resource | Link |
---|
CHEBI ID | Not Available | HMDB ID | Not Available | Pubchem Compound ID | Not Available | Kegg ID | Not Available | ChemSpider ID | Not Available | Wikipedia ID | Not Available | BioCyc ID | CPD0-2227 | EcoCyc ID | CPD0-2227 |
|
---|