Caffeoyl-CoA

CAS Registry Number®

53034-79-0
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CAS Name

Caffeoyl-CoA

Molecular Formula

C30H42N7O19P3S

Molecular Mass

929.68

Cite this Page

Caffeoyl-CoA.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=53034-79-0 (retrieved 2024-09-19) (CAS RN: 53034-79-0).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

InChI=1S/C30H42N7O19P3S/c1-30(2,25(43)28(44)33-8-7-20(40)32-9-10-60-21(41)6-4-16-3-5-17(38)18(39)11-16)13-53-59(50,51)56-58(48,49)52-12-19-24(55-57(45,46)47)23(42)29(54-19)37-15-36-22-26(31)34-14-35-27(22)37/h3-6,11,14-15,19,23-25,29,38-39,42-43H,7-10,12-13H2,1-2H3,(H,32,40)(H,33,44)(H,48,49)(H,50,51)(H2,31,34,35)(H2,45,46,47)/t19-,23-,24-,25+,29-/m1/s1

InChIKey

InChIKey=QHRGJMIMHCLHRG-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(C=CC4=CC(O)=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(O)=C4

Other Names for this Substance

  • Coenzyme A, S-[3-(3,4-dihydroxyphenyl)-2-propenoate]
  • Caffeoyl coenzyme A
  • Caffeoyl-CoA

Deleted or Replaced CAS Registry Numbers

135413-58-0