Itaconoyl coenzyme A

CAS Registry Number®

6008-93-1

CAS Name

Itaconoyl coenzyme A

Molecular Formula

C26H40N7O19P3S

Molecular Mass

879.62

Cite this Page

Itaconoyl coenzyme A.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=6008-93-1 (retrieved 2024-11-24) (CAS RN: 6008-93-1).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

InChI=1S/C26H40N7O19P3S/c1-13(25(39)40)8-16(35)56-7-6-28-15(34)4-5-29-23(38)20(37)26(2,3)10-49-55(46,47)52-54(44,45)48-9-14-19(51-53(41,42)43)18(36)24(50-14)33-12-32-17-21(27)30-11-31-22(17)33/h11-12,14,18-20,24,36-37H,1,4-10H2,2-3H3,(H,28,34)(H,29,38)(H,39,40)(H,44,45)(H,46,47)(H2,27,30,31)(H2,41,42,43)/t14-,18-,19-,20+,24-/m1/s1

InChIKey

InChIKey=NFVGYLGSSJPRKW-CITAKDKDSA-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(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)CC(=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-(1-hydrogen methylenebutanedioate)
  • Coenzyme A, S-(1-hydrogen methylenesuccinate)
  • Coenzyme A, S-3-methylenesuccinate
  • Coenzyme A, S-itaconate
  • Itaconoyl coenzyme A

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CAS INSIGHTSTM
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