2-Hydroxystearoyl coenzyme A

CAS Registry Number®

38861-93-7
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CAS Name

2-Hydroxystearoyl coenzyme A

Molecular Formula

C39H70N7O18P3S

Molecular Mass

1050.00

Cite this Page

2-Hydroxystearoyl coenzyme A.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=38861-93-7 (retrieved 2024-05-18) (CAS RN: 38861-93-7).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

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

InChIKey

InChIKey=OJQMIXCIJFLULT-WRPLWBMRSA-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(CCCCCCCCCCCCCCCC)O)=O)=O)=O)O)(C)C)(=O)O)(=O)O)[C@H]1OP(=O)(O)O

Canonical SMILES

O=C(NCCSC(=O)C(O)CCCCCCCCCCCCCCCC)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

Other Names for this Substance

  • Coenzyme A, S-(2-hydroxyoctadecanoate)
  • 2-Hydroxystearoyl coenzyme A
  • 2-Hydroxystearoyl-CoA

Deleted or Replaced CAS Registry Numbers

37390-68-4, 74688-56-5

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