Basic information
- CAS
1264-52-4- Standard SMILES
CCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1OP(=O)(O)O- InChIKey
KQMZYOXOBSXMII-UHFFFAOYSA-N- Molecular formula
- C29H50N7O17P3S
- Average molar mass
- 893.7 g/mol
- Monoisotopic mass
- 893.21967532
Overview
Octanoyl-CoA is a metabolite found in or produced by Escherichia coli (strain K12, MG1655).
Names & identifiers
- Preferred name
- capryloyl-CoA
- IUPAC
- S-[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]ethyl] octanethioate
- English name
- Octanoyl coenzyme A
- Molecular formula
- C29H50N7O17P3S
- Molecular weight
- 893.73
Names & synonyms
capryloyl-CoARefChem:1080769S-(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)ethyl) octanethioateOctanoyl Coenzyme A, Free acidcapryloyl-coenzyme AOctanoyl coenzyme A lithium salt hydrateorb2816963SCHEMBL11940279DTXSID50862615NO159027324518-20-9G85490
Show more names
Octanoyl-CoACAPRYLYL COENZYME AOCTANOYL COENZYME AN-octanoyl coenzyme ACoenzyme A, S-octanoateN-OCTANOYL COENZYME A (C8Octanoyl Coenzyme A K saltN-OCTANOYL COENZYME A (C8:0)Octanoyl coenzyme A potassium saltOctanoyl Coenzyme A, Free acid, 10 mg
C300053Q3348796S-{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-tetraoxo-2,4,6-trioxa-11,15-diaza-3lambda~5~,5lambda~5~-diphosphaheptadecan-17-yl} octanethioate
Properties
Computed structural properties
- XLogP
- -2.6
- Topological polar surface area
- 389 Ų
- Hydrogen bond donors
- 9
- Hydrogen bond acceptors
- 22
- Rotatable bonds
- 26
- Heavy atoms
- 57
- Formal charge
- 0
- Complexity
- 1,480
Experimental & physicochemical properties
Physical DescriptionSolid
Physicochemical properties
- Density
- 1.71 · 1.71±0.1 g/cm3(Predicted)
- storage temp.
- 20 °C · −20°C
- pka
- 1.16 · 1.16±0.50(Predicted)
- WGK Germany
- 3 · 3
- F
- 10 · 10-21
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- F
- 10-21
- wgk
- 3
Chemistry & industry
Pharmacology
Tissue LocationsFibroblasts
Cellular LocationsExtracellular
Metabolite PathwaysCarnitine palmitoyl transferase deficiency (I)
Applications
UsesA potassium salt form of Octanoyl Coenzyme A (CAS# 1264-52-4) is an enzyme and an AMACR inhibitor, which is a promising novel drug target for prostate and other cancers.
Upstream & downstream products
Downstream products
Suppliers19 total
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
上海梅凯科技有限公司021-68689288 15300790979 · [email protected]
四川省维克奇生物科技有限公司028-81700200 18116577057 · [email protected]
雷丁试剂0510-85629785 18013409632 · [email protected]
凯试（上海）科技有限公司021-50135380 · [email protected]
Sigma-Aldrich西格玛奥德里奇(上海)贸易有限公司021-61415566 800-8193336 · [email protected]
BOC Sciences16314854226 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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