Coenzyme A, S-(3-oxopropanoate)

CAS Registry Number®

6244-93-5
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CAS Name

Coenzyme A, S-(3-oxopropanoate)

Molecular Formula

C24H38N7O18P3S

Molecular Mass

837.58

Cite this Page

Coenzyme A, S-(3-oxopropanoate).   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=6244-93-5 (retrieved 2024-04-30) (CAS RN: 6244-93-5).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

InChI=1S/C24H38N7O18P3S/c1-24(2,19(36)22(37)27-5-3-14(33)26-6-8-53-15(34)4-7-32)10-46-52(43,44)49-51(41,42)45-9-13-18(48-50(38,39)40)17(35)23(47-13)31-12-30-16-20(25)28-11-29-21(16)31/h7,11-13,17-19,23,35-36H,3-6,8-10H2,1-2H3,(H,26,33)(H,27,37)(H,41,42)(H,43,44)(H2,25,28,29)(H2,38,39,40)/t13-,17-,18-,19+,23-/m1/s1

InChIKey

InChIKey=NMEYBPUHJHMRHU-IEXPHMLFSA-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=O)=O)=O)=O)O)(C)C)(=O)O)(=O)O)[C@H]1OP(=O)(O)O

Canonical SMILES

O=CCC(=O)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

Other Names for this Substance

  • Coenzyme A, S-(3-oxopropanoate)
  • Coenzyme A, S-malonaldehydate
  • Malonylsemialdehyde coenzyme A
  • Malonylsemialdehyde-CoA

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