Coenzyme A, S-(2E)-2-dodecenoate

CAS Registry Number®

1066-12-2
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CAS Name

Coenzyme A, S-(2E)-2-dodecenoate

Molecular Formula

C33H56N7O17P3S

Molecular Mass

947.82

Cite this Page

Coenzyme A, S-(2E)-2-dodecenoate.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=1066-12-2 (retrieved 2024-05-06) (CAS RN: 1066-12-2).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

InChI=1S/C33H56N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-24(42)61-17-16-35-23(41)14-15-36-31(45)28(44)33(2,3)19-54-60(51,52)57-59(49,50)53-18-22-27(56-58(46,47)48)26(43)32(55-22)40-21-39-25-29(34)37-20-38-30(25)40/h12-13,20-22,26-28,32,43-44H,4-11,14-19H2,1-3H3,(H,35,41)(H,36,45)(H,49,50)(H,51,52)(H2,34,37,38)(H2,46,47,48)/b13-12+/t22-,26-,27-,28+,32-/m1/s1

InChIKey

InChIKey=IRFYVBULXZMEDE-DEEZISNZSA-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(/C=C/CCCCCCCCC)=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)C=CCCCCCCCCC

Other Names for this Substance

  • Coenzyme A, S-(2E)-2-dodecenoate
  • Coenzyme A, S-2-dodecenoate, (E)-
  • Coenzyme A, S-trans-2-dodecenoate
  • trans-Δ2,3-Dodecenoyl-CoA
  • trans-2-Dodecenoylcoenzyme A

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