Coenzyme A, S-(3-oxohexadecanoate)

CAS Registry Number®

34619-89-1
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CAS Name

Coenzyme A, S-(3-oxohexadecanoate)

Molecular Formula

C37H64N7O18P3S

Molecular Mass

1019.93

Cite this Page

Coenzyme A, S-(3-oxohexadecanoate).   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=34619-89-1 (retrieved 2024-08-16) (CAS RN: 34619-89-1).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Compound Properties

  • Melting Point (1)

    185-190 °C

Source(s)

Other Names and Identifiers

InChI

InChI=1S/C37H64N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-25(45)20-28(47)66-19-18-39-27(46)16-17-40-35(50)32(49)37(2,3)22-59-65(56,57)62-64(54,55)58-21-26-31(61-63(51,52)53)30(48)36(60-26)44-24-43-29-33(38)41-23-42-34(29)44/h23-24,26,30-32,36,48-49H,4-22H2,1-3H3,(H,39,46)(H,40,50)(H,54,55)(H,56,57)(H2,38,41,42)(H2,51,52,53)/t26-,30-,31-,32+,36-/m1/s1

InChIKey

InChIKey=NQMPLXPCRJOSHL-BBECNAHFSA-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(CCCCCCCCCCCCC)=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)CCCCCCCCCCCCC

Other Names for this Substance

  • Coenzyme A, S-(3-oxohexadecanoate)
  • S-(3-Ketohexadecanoyl)coenzyme A
  • 3-Oxopalmitoyl-CoA
  • 3-Oxohexadecanoyl-CoA
  • β-Ketopalmitoyl-coenzyme A