Coenzyme A, S-cyclopropanecarboxylate

CAS Registry Number®

52530-01-5
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CAS Name

Coenzyme A, S-cyclopropanecarboxylate

Molecular Formula

C25H40N7O17P3S

Molecular Mass

835.61

Cite this Page

Coenzyme A, S-cyclopropanecarboxylate.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=52530-01-5 (retrieved 2024-05-18) (CAS RN: 52530-01-5).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

InChI=1S/C25H40N7O17P3S/c1-25(2,19(35)22(36)28-6-5-15(33)27-7-8-53-24(37)13-3-4-13)10-46-52(43,44)49-51(41,42)45-9-14-18(48-50(38,39)40)17(34)23(47-14)32-12-31-16-20(26)29-11-30-21(16)32/h11-14,17-19,23,34-35H,3-10H2,1-2H3,(H,27,33)(H,28,36)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)

InChIKey

InChIKey=NCSHVCWGZZSPQT-UHFFFAOYSA-N

SMILES

OC1C(N2C=3C(N=C2)=C(N)N=CN3)OC(COP(OP(OCC(C(C(NCCC(NCCSC(=O)C4CC4)=O)=O)O)(C)C)(=O)O)(=O)O)C1OP(=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)C4CC4

Other Names for this Substance

  • Coenzyme A, S-cyclopropanecarboxylate
  • Cyclopropanecarbonyl-CoA

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