|
Record Information |
|---|
| Version |
1.0 |
|---|
| Update Date |
1/22/2018 12:54:54 PM |
|---|
|
Metabolite ID | PAMDB120076 |
|---|
|
Identification |
|---|
| Name: |
(E)-cinnamoyl-CoA |
|---|
| Description: | Tetraanion of (E)-cinnamoyl-CoA arising from deprotonation of the phosphate and diphosphate OH groups. |
|---|
|
Structure |
|
|---|
| Synonyms: | |
|---|
|
Chemical Formula: |
C30H38N7O17P3S |
|---|
| Average Molecular Weight: |
893.648 |
|---|
| Monoisotopic Molecular
Weight: |
897.15704 |
|---|
| InChI Key: |
JVNVHNHITFVWIX-KZKUDURGSA-J |
|---|
| InChI: | InChI=1S/C30H42N7O17P3S/c1-30(2,25(41)28(42)33-11-10-20(38)32-12-13-58-21(39)9-8-18-6-4-3-5-7-18)15-51-57(48,49)54-56(46,47)50-14-19-24(53-55(43,44)45)23(40)29(52-19)37-17-36-22-26(31)34-16-35-27(22)37/h3-9,16-17,19,23-25,29,40-41H,10-15H2,1-2H3,(H,32,38)(H,33,42)(H,46,47)(H,48,49)(H2,31,34,35)(H2,43,44,45)/p-4/b9-8+/t19-,23-,24-,25+,29-/m1/s1 |
|---|
| CAS
number: |
Not Available |
|---|
| IUPAC Name: | 3'- phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-{[(2E)-3-phenylprop-2-enoyl]sulfanyl}ethyl)amino]propyl}amino)butyl] diphosphate} |
|---|
|
Traditional IUPAC Name: |
Not Available |
|---|
| SMILES: | CC(C)(C(O)C(=O)NCCC(=O)NCCSC(=O)C=CC1(=CC=CC=C1))COP(=O)(OP(=O)(OCC2(C(OP([O-])(=O)[O-])C(O)C(O2)N4(C3(=C(C(N)=NC=N3)N=C4))))[O-])[O-] |
|---|
|
Chemical Taxonomy |
|---|
|
Taxonomy Description | This compound belongs to the class of organic compounds known as 2-enoyl coas. These are organic compounds containing a coenzyme A substructure linked to a 2-enoyl chain. |
|---|
|
Kingdom |
Organic compounds |
|---|
| Super Class | Lipids and lipid-like molecules |
|---|
|
Class |
Fatty Acyls |
|---|
| Sub Class | Fatty acyl thioesters |
|---|
|
Direct Parent |
2-enoyl CoAs |
|---|
| Alternative Parents |
|
|---|
| Substituents |
- Coenzyme a or derivatives
- Purine ribonucleoside diphosphate
- Purine ribonucleoside bisphosphate
- Purine ribonucleoside 3',5'-bisphosphate
- Ribonucleoside 3'-phosphate
- Pentose-5-phosphate
- Pentose phosphate
- Cinnamic acid or derivatives
- Glycosyl compound
- Beta amino acid or derivatives
- N-glycosyl compound
- Monosaccharide phosphate
- Organic pyrophosphate
- 6-aminopurine
- Imidazopyrimidine
- Purine
- Styrene
- Aminopyrimidine
- Monocyclic benzene moiety
- Fatty amide
- Monosaccharide
- N-acyl-amine
- N-substituted imidazole
- Organic phosphoric acid derivative
- Imidolactam
- Benzenoid
- Phosphoric acid ester
- Alkyl phosphate
- Pyrimidine
- Tetrahydrofuran
- Azole
- Imidazole
- Heteroaromatic compound
- Carbothioic s-ester
- Secondary carboxylic acid amide
- Secondary alcohol
- Carboxamide group
- Thiocarboxylic acid ester
- Amino acid or derivatives
- Thiocarboxylic acid or derivatives
- Sulfenyl compound
- Organoheterocyclic compound
- Azacycle
- Oxacycle
- Carboxylic acid derivative
- Organic nitrogen compound
- Organosulfur compound
- Hydrocarbon derivative
- Organic oxide
- Alcohol
- Organopnictogen compound
- Primary amine
- Carbonyl group
- Amine
- Organic oxygen compound
- Organonitrogen compound
- Organooxygen compound
- Organic anion
- Aromatic heteropolycyclic compound
|
|---|
| Molecular Framework |
Aromatic heteropolycyclic compounds |
|---|
| External Descriptors |
- a cinnamoyl-CoA (CPD-11549)
|
|---|
|
Physical Properties |
|---|
| State: |
Not Available |
|---|
| Charge: | -4 |
|---|
|
Melting point: |
Not Available |
|---|
| Experimental Properties: |
Not Available |
|---|
| Predicted Properties |
|
|---|
|
Biological Properties |
|---|
| Cellular Locations: |
Not Available |
|---|
| Reactions: | |
|---|
|
Pathways: |
- trans-cinnamoyl-CoA biosynthesisPWY-6457
|
|---|
|
Spectra |
|---|
| Spectra: |
Not Available |
|---|
|
References |
|---|
| References: |
|
|---|
| Synthesis Reference: |
Not Available |
|---|
| Material Safety Data Sheet (MSDS) |
Not Available |
|---|
|
Links |
|---|
| External Links: |
|
|---|
