3-Ketooctanoyl-CoA

CAS Registry Number®

54684-64-9
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CAS Name

3-Ketooctanoyl-CoA

Molecular Formula

C29H48N7O18P3S

Molecular Mass

907.71

Cite this Page

3-Ketooctanoyl-CoA.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=54684-64-9 (retrieved 2024-05-19) (CAS RN: 54684-64-9).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

InChI=1S/C29H48N7O18P3S/c1-4-5-6-7-17(37)12-20(39)58-11-10-31-19(38)8-9-32-27(42)24(41)29(2,3)14-51-57(48,49)54-56(46,47)50-13-18-23(53-55(43,44)45)22(40)28(52-18)36-16-35-21-25(30)33-15-34-26(21)36/h15-16,18,22-24,28,40-41H,4-14H2,1-3H3,(H,31,38)(H,32,42)(H,46,47)(H,48,49)(H2,30,33,34)(H2,43,44,45)/t18-,22-,23-,24+,28-/m1/s1

InChIKey

InChIKey=WPIVBCGRGVNDDT-CECATXLMSA-N

SMILES

O[C@H]1[C@H](N2C=3C(N=C2)=C(N)N=CN3)O[C@H](COP(OP(OCC([C@H](C(NCCC(NCCSC(CC(CCCCC)=O)=O)=O)=O)O)(C)C)(=O)O)(=O)O)[C@H]1OP(=O)(O)O

Canonical SMILES

O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1OP(=O)(O)O)CC(=O)CCCCC

Other Names for this Substance

  • Coenzyme A, S-(3-oxooctanoate)
  • 3-Oxooctanoyl coenzyme A
  • 3-Ketooctanoyl-CoA
  • 3-Oxooctanoyl CoA

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