Coenzyme A, S-(11Z)-11-octadecenoate

CAS Registry Number®

852101-47-4

CAS Name

Coenzyme A, S-(11Z)-11-octadecenoate

Molecular Formula

C39H68N7O17P3S

Molecular Mass

1031.98

Cite this Page

Coenzyme A, S-(11Z)-11-octadecenoate.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=13673-88-6 (retrieved 2024-12-26) (CAS RN: 852101-47-4).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

InChI=1S/C39H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h9-10,26-28,32-34,38,49-50H,4-8,11-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/b10-9-/t28-,32-,33-,34+,38-/m1/s1

InChIKey

InChIKey=HEJOXXLSCAQQGQ-SAIINBSPSA-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(CCCCCCCCC/C=C\CCCCCC)=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)CCCCCCCCCC=CCCCCCC

Other Names for this Substance

  • Coenzyme A, S-(11Z)-11-octadecenoate
  • 11-Octadecenoyl-coenzyme A
  • cis-Vaccenyl-coenzyme A
  • cis-Vaccenoyl-CoA
  • cis-11-Octadecenoyl-CoA

Deleted or Replaced CAS Registry Numbers

13673-88-6

CAS INSIGHTSTM
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