Coenzyme A, S-[3-(4-hydroxy-3,5-dimethoxyphenyl)-2-propenoate]

CAS Registry Number®

54429-80-0

CAS Name

Coenzyme A, S-[3-(4-hydroxy-3,5-dimethoxyphenyl)-2-propenoate]

Molecular Formula

C32H46N7O20P3S

Molecular Mass

973.73

Cite this Page

Coenzyme A, S-[3-(4-hydroxy-3,5-dimethoxyphenyl)-2-propenoate].   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=54429-80-0 (retrieved 2024-11-24) (CAS RN: 54429-80-0).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

InChI=1S/C32H46N7O20P3S/c1-32(2,27(44)30(45)35-8-7-21(40)34-9-10-63-22(41)6-5-17-11-18(53-3)24(42)19(12-17)54-4)14-56-62(51,52)59-61(49,50)55-13-20-26(58-60(46,47)48)25(43)31(57-20)39-16-38-23-28(33)36-15-37-29(23)39/h5-6,11-12,15-16,20,25-27,31,42-44H,7-10,13-14H2,1-4H3,(H,34,40)(H,35,45)(H,49,50)(H,51,52)(H2,33,36,37)(H2,46,47,48)/t20-,25-,26-,27+,31-/m1/s1

InChIKey

InChIKey=RBFUWESMWRUGFY-GGLMWOCLSA-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=CC4=CC(OC)=C(O)C(OC)=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)C=CC4=CC(OC)=C(O)C(OC)=C4

Other Names for this Substance

  • Coenzyme A, S-[3-(4-hydroxy-3,5-dimethoxyphenyl)-2-propenoate]
  • Sinapoyl-coenzyme A
  • Sinapoyl-CoA

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