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

CAS Registry Number®

4460-95-1

CAS Name

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

Molecular Formula

C37H64N7O17P3S

Molecular Mass

1003.93

Cite this Page

Coenzyme A, S-(2E)-2-hexadecenoate.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=4460-95-1 (retrieved 2024-11-25) (CAS RN: 4460-95-1).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

InChI=1S/C37H64N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(46)65-21-20-39-27(45)18-19-40-35(49)32(48)37(2,3)23-58-64(55,56)61-63(53,54)57-22-26-31(60-62(50,51)52)30(47)36(59-26)44-25-43-29-33(38)41-24-42-34(29)44/h16-17,24-26,30-32,36,47-48H,4-15,18-23H2,1-3H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/b17-16+/t26-,30-,31-,32+,36-/m1/s1

InChIKey

InChIKey=JUPAQFRKPHPXLD-MSHHSVQMSA-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/CCCCCCCCCCCCC)=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=CCCCCCCCCCCCCC

Other Names for this Substance

  • Coenzyme A, S-(2E)-2-hexadecenoate
  • Coenzyme A, S-trans-2-hexadecenoate
  • Coenzyme A, (E)-S-2-hexadecenoate
  • Coenzyme A, S-2-hexadecenoate, (E)-
  • trans-2-Hexadecenoyl CoA

View All

Deleted or Replaced CAS Registry Numbers

33210-85-4

CAS INSIGHTSTM
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