Coenzyme A, S-[3-(3,4-dihydroxy-5-methoxyphenyl)-2-propenoate]

CAS Registry Number®

59862-14-5

CAS Name

Coenzyme A, S-[3-(3,4-dihydroxy-5-methoxyphenyl)-2-propenoate]

Molecular Formula

C31H44N7O20P3S

Molecular Mass

959.70

Cite this Page

Coenzyme A, S-[3-(3,4-dihydroxy-5-methoxyphenyl)-2-propenoate].   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=59862-14-5 (retrieved 2024-12-18) (CAS RN: 59862-14-5).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

InChI=1S/C31H44N7O20P3S/c1-31(2,26(44)29(45)34-7-6-20(40)33-8-9-62-21(41)5-4-16-10-17(39)23(42)18(11-16)53-3)13-55-61(51,52)58-60(49,50)54-12-19-25(57-59(46,47)48)24(43)30(56-19)38-15-37-22-27(32)35-14-36-28(22)38/h4-5,10-11,14-15,19,24-26,30,39,42-44H,6-9,12-13H2,1-3H3,(H,33,40)(H,34,45)(H,49,50)(H,51,52)(H2,32,35,36)(H2,46,47,48)/t19-,24-,25-,26+,30-/m1/s1

InChIKey

InChIKey=ILSPFIPSQSFPCN-PVMJKYSESA-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(O)=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(O)=C(O)C(OC)=C4

Other Names for this Substance

  • Coenzyme A, S-[3-(3,4-dihydroxy-5-methoxyphenyl)-2-propenoate]
  • 5-Hydroxyferuloyl-coenzyme A
  • 5-Hydroxyferuloyl-CoA

CAS INSIGHTSTM
Pile of blue, green, and white color of capsule pills with modern design light.