Coenzyme A, S-(3-hydroxydodecanoate)

CAS Registry Number®

72059-49-5

CAS Name

Coenzyme A, S-(3-hydroxydodecanoate)

Molecular Formula

C33H58N7O18P3S

Molecular Mass

965.84

Cite this Page

Coenzyme A, S-(3-hydroxydodecanoate).   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=72059-49-5 (retrieved 2024-12-27) (CAS RN: 72059-49-5).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

InChI=1S/C33H58N7O18P3S/c1-4-5-6-7-8-9-10-11-21(41)16-24(43)62-15-14-35-23(42)12-13-36-31(46)28(45)33(2,3)18-55-61(52,53)58-60(50,51)54-17-22-27(57-59(47,48)49)26(44)32(56-22)40-20-39-25-29(34)37-19-38-30(25)40/h19-22,26-28,32,41,44-45H,4-18H2,1-3H3,(H,35,42)(H,36,46)(H,50,51)(H,52,53)(H2,34,37,38)(H2,47,48,49)/t21?,22-,26-,27-,28+,32-/m1/s1

InChIKey

InChIKey=IJFLXRCJWPKGKJ-XIRPNGCASA-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(CCCCCCCCC)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)CCCCCCCCC

Other Names for this Substance

  • Coenzyme A, S-(3-hydroxydodecanoate)

Deleted or Replaced CAS Registry Numbers

123314-04-5

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