Coenzyme A, S-(3E)-3-hexenoate

CAS Registry Number®

6599-65-1

CAS Name

Coenzyme A, S-(3E)-3-hexenoate

Molecular Formula

C27H44N7O17P3S

Molecular Mass

863.66

Cite this Page

Coenzyme A, S-(3E)-3-hexenoate.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=6599-65-1 (retrieved 2024-11-24) (CAS RN: 6599-65-1).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

InChI=1S/C27H44N7O17P3S/c1-4-5-6-7-18(36)55-11-10-29-17(35)8-9-30-25(39)22(38)27(2,3)13-48-54(45,46)51-53(43,44)47-12-16-21(50-52(40,41)42)20(37)26(49-16)34-15-33-19-23(28)31-14-32-24(19)34/h5-6,14-16,20-22,26,37-38H,4,7-13H2,1-3H3,(H,29,35)(H,30,39)(H,43,44)(H,45,46)(H2,28,31,32)(H2,40,41,42)/b6-5+/t16-,20-,21-,22+,26-/m1/s1

InChIKey

InChIKey=SKDDJNFRAZIJIG-SYLRIUJSSA-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=C/CC)=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=CCC

Other Names for this Substance

  • Coenzyme A, S-(3E)-3-hexenoate
  • Coenzyme A, S-3-hexenoate, (E)-
  • 3-trans-Hexenoylcoenzyme A
  • trans-3-Hexenoyl-CoA

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