Coenzyme A, S-[(2E)-3-(4-hydroxyphenyl)-2-propenoate]

CAS Registry Number®

119785-99-8
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CAS Name

Coenzyme A, S-[(2E)-3-(4-hydroxyphenyl)-2-propenoate]

Molecular Formula

C30H42N7O18P3S

Molecular Mass

913.68

Cite this Page

Coenzyme A, S-[(2E)-3-(4-hydroxyphenyl)-2-propenoate].   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/ChemicalDetail.aspx?ref=119785-99-8 (retrieved 2024-04-25) (CAS RN: 119785-99-8).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

InChI=1S/C30H42N7O18P3S/c1-30(2,25(42)28(43)33-10-9-20(39)32-11-12-59-21(40)8-5-17-3-6-18(38)7-4-17)14-52-58(49,50)55-57(47,48)51-13-19-24(54-56(44,45)46)23(41)29(53-19)37-16-36-22-26(31)34-15-35-27(22)37/h3-8,15-16,19,23-25,29,38,41-42H,9-14H2,1-2H3,(H,32,39)(H,33,43)(H,47,48)(H,49,50)(H2,31,34,35)(H2,44,45,46)/b8-5+/t19-,23-,24-,25+,29-/m1/s1

InChIKey

InChIKey=DMZOKBALNZWDKI-MATMFAIHSA-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/C4=CC=C(O)C=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=C(O)C=C4

Other Names for this Substance

  • Coenzyme A, S-[(2E)-3-(4-hydroxyphenyl)-2-propenoate]
  • Coenzyme A, S-[3-(4-hydroxyphenyl)-2-propenoate], (E)-
  • (E)-p-Coumaroyl-CoA

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