Coenzyme A, S-(3-hydroxyoctadecanoate)

CAS Registry Number®

42578-91-6

CAS Name

Coenzyme A, S-(3-hydroxyoctadecanoate)

Molecular Formula

C39H70N7O18P3S

Molecular Mass

1050.00

Cite this Page

Coenzyme A, S-(3-hydroxyoctadecanoate).   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=42578-91-6 (retrieved 2024-11-25) (CAS RN: 42578-91-6).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

InChI=1S/C39H70N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-27(47)22-30(49)68-21-20-41-29(48)18-19-42-37(52)34(51)39(2,3)24-61-67(58,59)64-66(56,57)60-23-28-33(63-65(53,54)55)32(50)38(62-28)46-26-45-31-35(40)43-25-44-36(31)46/h25-28,32-34,38,47,50-51H,4-24H2,1-3H3,(H,41,48)(H,42,52)(H,56,57)(H,58,59)(H2,40,43,44)(H2,53,54,55)/t27?,28-,32-,33-,34+,38-/m1/s1

InChIKey

InChIKey=WZMAIEGYXCOYSH-FWBOWLIOSA-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(CCCCCCCCCCCCCCC)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)CCCCCCCCCCCCCCC

Other Names for this Substance

  • Coenzyme A, S-(3-hydroxyoctadecanoate)
  • DL-β-Hydroxystearyl coenzyme A
  • β-Hydroxystearoyl-CoA
  • β-Hydroxystearoyl-coenzyme A
  • β-Hydroxyoctadecanoyl-CoA

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