3-Methylglutaconyl CoA

CAS Registry Number®

6247-73-0
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CAS Name

3-Methylglutaconyl CoA

Molecular Formula

C27H42N7O19P3S

Molecular Mass

893.64

Cite this Page

3-Methylglutaconyl CoA.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=6247-73-0 (retrieved 2024-04-27) (CAS RN: 6247-73-0).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

InChI=1S/C27H42N7O19P3S/c1-14(8-17(36)37)9-18(38)57-7-6-29-16(35)4-5-30-25(41)22(40)27(2,3)11-50-56(47,48)53-55(45,46)49-10-15-21(52-54(42,43)44)20(39)26(51-15)34-13-33-19-23(28)31-12-32-24(19)34/h9,12-13,15,20-22,26,39-40H,4-8,10-11H2,1-3H3,(H,29,35)(H,30,41)(H,36,37)(H,45,46)(H,47,48)(H2,28,31,32)(H2,42,43,44)/t15-,20-,21-,22+,26-/m1/s1

InChIKey

InChIKey=GXKSHRDAHFLWPN-BIEWRJSYSA-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(CC(O)=O)C)=O)=O)=O)O)(C)C)(=O)O)(=O)O)[C@H]1OP(=O)(O)O

Canonical SMILES

O=C(O)CC(=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)C

Other Names for this Substance

  • Coenzyme A, S-(5-hydrogen 3-methyl-2-pentenedioate)
  • Coenzyme A, S-ester with 3-methyl-1-thioglutaconic acid
  • Coenzyme A, S-3-methylglutaconate
  • 3-Methylglutaconyl CoA

Deleted or Replaced CAS Registry Numbers

103091-52-7, 185683-91-4

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