3-Methylcrotonyl CoA

CAS Registry Number®

6712-03-4

CAS Name

3-Methylcrotonyl CoA

Molecular Formula

C26H42N7O17P3S

Molecular Mass

849.63

Cite this Page

3-Methylcrotonyl CoA.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=6712-03-4 (retrieved 2024-11-22) (CAS RN: 6712-03-4).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

InChI=1S/C26H42N7O17P3S/c1-14(2)9-17(35)54-8-7-28-16(34)5-6-29-24(38)21(37)26(3,4)11-47-53(44,45)50-52(42,43)46-10-15-20(49-51(39,40)41)19(36)25(48-15)33-13-32-18-22(27)30-12-31-23(18)33/h9,12-13,15,19-21,25,36-37H,5-8,10-11H2,1-4H3,(H,28,34)(H,29,38)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/t15-,19-,20-,21+,25-/m1/s1

InChIKey

InChIKey=BXIPALATIYNHJN-ZMHDXICWSA-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(C)C)=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)C=C(C)C

Other Names for this Substance

  • Coenzyme A, S-(3-methyl-2-butenoate)
  • Coenzyme A, S-(3-methylcrotonate)
  • Coenzyme A, S-senecioate
  • β-Dimethylacrylylcoenzyme A
  • β-Methylcrotonylcoenzyme A

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Deleted or Replaced CAS Registry Numbers

16699-38-0, 103091-53-8, 1810728-94-9

CAS INSIGHTSTM
Targeted protein degrader structure, illustration