Methylmalonyl-CoA

CAS Registry Number®

1264-45-5
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CAS Name

Methylmalonyl-CoA

Molecular Formula

C25H40N7O19P3S

Molecular Mass

867.61

Cite this Page

Methylmalonyl-CoA.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?ref=1264-45-5 (retrieved 2024-04-19) (CAS RN: 1264-45-5).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

InChI=1S/C25H40N7O19P3S/c1-12(23(37)38)24(39)55-7-6-27-14(33)4-5-28-21(36)18(35)25(2,3)9-48-54(45,46)51-53(43,44)47-8-13-17(50-52(40,41)42)16(34)22(49-13)32-11-31-15-19(26)29-10-30-20(15)32/h10-13,16-18,22,34-35H,4-9H2,1-3H3,(H,27,33)(H,28,36)(H,37,38)(H,43,44)(H,45,46)(H2,26,29,30)(H2,40,41,42)/t12?,13-,16-,17-,18+,22-/m1/s1

InChIKey

InChIKey=MZFOKIKEPGUZEN-FBMOWMAESA-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(C(O)=O)C)=O)=O)=O)O)(C)C)(=O)O)(=O)O)[C@H]1OP(=O)(O)O

Canonical SMILES

O=C(O)C(C(=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)C

Other Names for this Substance

  • Coenzyme A, S-(hydrogen 2-methylpropanedioate)
  • Coenzyme A, S-(hydrogen methylmalonate)
  • Coenzyme A, S-(hydrogen methylpropanedioate)
  • Isosuccinyl coenzyme A
  • Methylthiomalonic acid S-ester with coenzyme A

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Deleted or Replaced CAS Registry Numbers

1910-49-2, 4151-39-7, 4151-40-0, 151674-91-8, 1639989-54-0

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