Coenzyme A, S-benzenepropanoate

CAS Registry Number®

117411-09-3
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CAS Name

Coenzyme A, S-benzenepropanoate

Molecular Formula

C30H44N7O17P3S

Molecular Mass

899.69

Cite this Page

Coenzyme A, S-benzenepropanoate.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=117411-09-3 (retrieved 2024-07-07) (CAS RN: 117411-09-3).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

InChI=1S/C30H44N7O17P3S/c1-30(2,25(41)28(42)33-11-10-20(38)32-12-13-58-21(39)9-8-18-6-4-3-5-7-18)15-51-57(48,49)54-56(46,47)50-14-19-24(53-55(43,44)45)23(40)29(52-19)37-17-36-22-26(31)34-16-35-27(22)37/h3-7,16-17,19,23-25,29,40-41H,8-15H2,1-2H3,(H,32,38)(H,33,42)(H,46,47)(H,48,49)(H2,31,34,35)(H2,43,44,45)/t19-,23-,24-,25+,29-/m1/s1

InChIKey

InChIKey=HYSDRCZPYSOWME-FUEUKBNZSA-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(CCC4=CC=CC=C4)=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)CCC=4C=CC=CC4

Other Names for this Substance

  • Coenzyme A, S-benzenepropanoate
  • 3-Phenylpropionyl-CoA