Record Information |
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Version |
1.0 |
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Update Date |
1/22/2018 12:54:54 PM |
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Metabolite ID | PAMDB110402 |
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Identification |
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Name: |
(S)-malyl-CoA |
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Description: | A acyl-CoA oxoanion that is the pentaanion of (3S)-3-carboxy-3-hydroxypropanoyl-CoA, arising from deprotonation of phosphate, diphosphate and carboxy functions. |
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Structure |
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Synonyms: | -
(3S)-3-carboxy-3-hydroxypropionyl-CoA
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(3S)-3-carboxy-3-hydroxypropanoyl-CoA
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(2S)-4-malyl-CoA
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L-malyl-CoA
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(2S)-malyl-CoA
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Chemical Formula: |
C25H35N7O20P3S
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Average Molecular Weight: |
878.57 |
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Monoisotopic Molecular
Weight: |
883.1261669824 |
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InChI Key: |
HJQWLHMLMCDAEL-ZTGLTYRUSA-I |
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InChI: |
InChI=1S/C25H40N7O20P3S/c1-25(2,19(37)22(38)28-4-3-14(34)27-5-6-56-15(35)7-12(33)24(39)40)9-49-55(46,47)52-54(44,45)48-8-13-18(51-53(41,42)43)17(36)23(50-13)32-11-31-16-20(26)29-10-30-21(16)32/h10-13,17-19,23,33,36-37H,3-9H2,1-2H3,(H,27,34)(H,28,38)(H,39,40)(H,44,45)(H,46,47)(H2,26,29,30)(H2,41,42,43)/p-5/t12-,13+,17+,18+,19-,23+/m0/s1 |
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CAS
number: |
2043-93-8 |
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IUPAC Name: | 3'-phosphonatoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(3S)-3-carboxylato-3-hydroxypropanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate} |
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Traditional IUPAC Name: |
(2S)-4-({2-[3-(3-{[({[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]methyl}-2-hydroxy-3-methylbutanamido)propanamido]ethyl}sulfanyl)-2-hydroxy-4-oxobutanoic acid |
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SMILES: | CC(C)(C(O)C(=O)NCCC(=O)NCCSC(CC(C([O-])=O)O)=O)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-] |
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Chemical Taxonomy |
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Taxonomy Description | This compound belongs to the class of chemical entities known as (r)-3-hydroxyacyl coas. These are organic compounds containing a (R)-3-hydroxyl acylated coenzyme A derivative. |
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Kingdom |
Chemical entities |
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Super Class | Organic compounds |
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Class |
Lipids and lipid-like molecules |
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Sub Class | Fatty Acyls |
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Direct Parent |
(R)-3-hydroxyacyl CoAs |
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Alternative Parents |
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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
- Organic pyrophosphate
- 6-aminopurine
- Pentose monosaccharide
- Monosaccharide phosphate
- Purine
- Imidazopyrimidine
- Hydroxy fatty acid
- Aminopyrimidine
- Thia fatty acid
- Monoalkyl phosphate
- Alkyl phosphate
- Hydroxy acid
- Organic phosphoric acid derivative
- Alpha-hydroxy acid
- Imidolactam
- Pyrimidine
- Fatty amide
- Monosaccharide
- N-acyl-amine
- Primary aromatic amine
- N-substituted imidazole
- Phosphoric acid ester
- Heteroaromatic compound
- Oxolane
- Imidazole
- Azole
- Carbothioic s-ester
- Thiocarboxylic acid ester
- Secondary carboxylic acid amide
- Secondary alcohol
- Amino acid
- Amino acid or derivatives
- Carboxamide group
- Carboxylic acid derivative
- Monocarboxylic acid or derivatives
- Carboxylic acid
- Sulfenyl compound
- Oxacycle
- Azacycle
- Organoheterocyclic compound
- Thiocarboxylic acid or derivatives
- Hydrocarbon derivative
- Organic nitrogen compound
- Alcohol
- Organonitrogen compound
- Carbonyl group
- Organooxygen compound
- Organosulfur compound
- Organic oxygen compound
- Organopnictogen compound
- Amine
- Primary amine
- Organic oxide
- Aromatic heteropolycyclic compound
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Molecular Framework |
Aromatic heteropolycyclic compounds |
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External Descriptors |
Not Available |
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Physical Properties |
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State: |
Solid |
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Charge: | -5 |
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Melting point: |
Not Available |
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Experimental Properties: |
Property | Value | Reference |
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Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
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Predicted Properties |
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Biological Properties |
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Cellular Locations: |
Not Available |
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Reactions: | |
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Pathways: |
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Spectra |
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Spectra: |
Not Available |
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References |
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References: |
Not Available |
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Synthesis Reference: |
Not Available |
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Material Safety Data Sheet (MSDS) |
Not Available |
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Links |
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External Links: |
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