Malonyl coenzyme A lithium salt
PubChem CID: 869
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| Compound Synonyms | Malonyl coenzyme A lithium salt, UNII-LNB9YCJ9F9, SCHEMBL2125762, DTXSID30862113, Q424593, 1-[5-(6-Amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-3,5,10,14,19-pentaoxo-2,4,6-trioxa-18-thia-11,15-diaza-3lambda~5~,5lambda~5~-diphosphahenicosan-21-oic acid |
|---|---|
| Topological Polar Surface Area | 426.0 |
| Hydrogen Bond Donor Count | 10.0 |
| Heavy Atom Count | 54.0 |
| Description | A coenzyme A derivative which plays a key role in the fatty acid synthesis in the cytoplasmic and microsomal systems., Malonyl-CoA is a coenzyme A derivative., Malonyl-CoA is a highly-regulated molecule in fatty acid synthesis, as such, it inhibits the rate-limiting step in beta-oxidation of fatty acids. Malonyl CoA inhibits fatty acids from associating with carnitine, thereby preventing them from entering the mitochondria where fatty acid oxidation and degradation occur. Malonyl CoA is found in sorghum. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1490.0 |
| Database Name | fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Enzyme Uniprot Id | O95822, P49327 |
| Iupac Name | 3-[2-[3-[[4-[[[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-3-oxopropanoic acid |
| Nih Violation | True |
| Class | Fatty Acyls |
| Xlogp | -5.9 |
| Superclass | Lipids and lipid-like molecules |
| Is Pains | False |
| Subclass | Fatty acyl thioesters |
| Molecular Formula | C24H38N7O19P3S |
| Inchi Key | LTYOQGRJFJAKNA-UHFFFAOYSA-N |
| Rotatable Bond Count | 22.0 |
| State | Solid |
| Synonyms | (24AFH)-stigmasta-5,22t-dien-3b-ol, (24X)-ethylcholesta-5,22-dien-3b-ol, (24XH)-stigmasta-5,22t-dien-3b-ol, 17-(4-Ethyl-1,5-dimethyl-hex-2-enyl)-10,13-dimethyl-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol, 24AFH-stigmasta-5,22t-dien-3b-ol, 24X-24-ethylcholest-5,22-dien-3b-ol, 5,22-Cholestadien-24-ethyl-3b-ol, 5,22-Cholestadien-24-ethyl-3β-ol, Coenzyme a, s-(hydrogen propanedioate), Malonyl coenzyme a, Malonyl-coa, Malonyl-coenzyme a, Omega-carboxyacyl-coa, Omega-carboxyacyl-coenzyme a, rac-(24XH)-stigmasta-5,22t-dien-3b-ol, S-(hydrogen malonyl)coenzyme a, S-(hydrogen propanedioate, S-(hydrogen propanedioate) coa, S-(hydrogen propanedioate) coenzyme a, S-(hydrogen propanedioic acid, Stigmasta-5,22-dien-3b-ol, Stigmasta-5,22-dien-3β-ol, Stigmasta-5,22t-dien-3b-ol, β-stigmasterol |
| Substituent Name | Coenzyme a or derivatives, Purine ribonucleoside diphosphate, Purine ribonucleoside 3',5'-bisphosphate, N-glycosyl compound, Glycosyl compound, Organic pyrophosphate, Monosaccharide phosphate, 6-aminopurine, Purine, Imidazopyrimidine, Monoalkyl phosphate, Aminopyrimidine, Imidolactam, Alkyl phosphate, 1,3-dicarbonyl compound, Pyrimidine, Primary aromatic amine, Phosphoric acid ester, Organic phosphoric acid derivative, Organic phosphate, N-substituted imidazole, Monosaccharide, Saccharide, Heteroaromatic compound, Oxolane, Imidazole, Azole, Thiocarboxylic acid ester, Secondary alcohol, Oxacycle, Azacycle, Organoheterocyclic compound, Organic 1,3-dipolar compound, Propargyl-type 1,3-dipolar organic compound, Sulfenyl compound, Thioether, Thiocarboxylic acid or derivatives, Monocarboxylic acid or derivatives, Ether, Carboxylic acid, Carboxylic acid derivative, Carboximidic acid derivative, Carboximidic acid, Hydrocarbon derivative, Primary amine, Organosulfur compound, Organooxygen compound, Organonitrogen compound, Carbonyl group, Amine, Alcohol, Aromatic heteropolycyclic compound |
| Compound Name | Malonyl coenzyme A lithium salt |
| Kingdom | Organic compounds |
| Exact Mass | 853.116 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 853.116 |
| Hydrogen Bond Acceptor Count | 24.0 |
| Molecular Weight | 853.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Inchi | InChI=1S/C24H38N7O19P3S/c1-24(2,19(37)22(38)27-4-3-13(32)26-5-6-54-15(35)7-14(33)34)9-47-53(44,45)50-52(42,43)46-8-12-18(49-51(39,40)41)17(36)23(48-12)31-11-30-16-20(25)28-10-29-21(16)31/h10-12,17-19,23,36-37H,3-9H2,1-2H3,(H,26,32)(H,27,38)(H,33,34)(H,42,43)(H,44,45)(H2,25,28,29)(H2,39,40,41) |
| Smiles | CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSC(=O)CC(=O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Sorghum Bicolor (Plant) Rel Props:Source_db:fooddb_chem_all