Coenzyme A, S-(3-oxotetradecanoate)

CAS Registry Number®

122364-86-7

CAS Name

Coenzyme A, S-(3-oxotetradecanoate)

Molecular Formula

C35H60N7O18P3S

Molecular Mass

991.87

Cite this Page

Coenzyme A, S-(3-oxotetradecanoate).   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=122364-86-7 (retrieved 2024-10-31) (CAS RN: 122364-86-7).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

InChI=1S/C35H60N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-23(43)18-26(45)64-17-16-37-25(44)14-15-38-33(48)30(47)35(2,3)20-57-63(54,55)60-62(52,53)56-19-24-29(59-61(49,50)51)28(46)34(58-24)42-22-41-27-31(36)39-21-40-32(27)42/h21-22,24,28-30,34,46-47H,4-20H2,1-3H3,(H,37,44)(H,38,48)(H,52,53)(H,54,55)(H2,36,39,40)(H2,49,50,51)/t24-,28-,29-,30+,34-/m1/s1

InChIKey

InChIKey=IQNFBGHLIVBNOU-QSGBVPJFSA-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(CCCCCCCCCCC)=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)CCCCCCCCCCC

Other Names for this Substance

  • Coenzyme A, S-(3-oxotetradecanoate)
  • 3-oxotetradecanoyl-CoA
  • β-Ketotetradecanoyl-CoA

CAS INSIGHTSTM
Adam Sanford and Orr Ravitz from CAS