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Substance Name: Choline (1alpha,3alpha,4alpha,5beta)-1,3-bis(3,4-dihydroxycinnamoyloxy)-4,5-dihydroxycyclohexanecarboxylate
RN: 100018-95-9
InChIKey: VZXZTUWADHFXJX-UQXJJJGTSA-M

Molecular Formula

  • C25-H23-O12.C5-H14-N-O

Molecular Weight

  • 619.6163
 
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Names and Synonyms

Synonym

  • EINECS 309-100-1

Systematic Name

  • Choline (1alpha,3alpha,4alpha,5beta)-1,3-bis(3,4-dihydroxycinnamoyloxy)-4,5-dihydroxycyclohexanecarboxylate

Registry Numbers

CAS Registry Number

  • 100018-95-9

System Generated Number

  • 0100018959

Molecular Formulas

Molecular Formula

  • C25-H23-O12.C5-H14-N-O

Molecular Formula Fragments

  • C25-H23-O12
  • C5-H14-N-O
  • COMPONENT

Structure Descriptors

InChI

1S/C25H24O12.C5H14NO/c26-15-5-1-13(9-17(15)28)3-7-21(31)36-20-12-25(24(34)35,11-19(30)23(20)33)37-22(32)8-4-14-2-6-16(27)18(29)10-14;1-6(2,3)4-5-7/h1-10,19-20,23,26-30,33H,11-12H2,(H,34,35);7H,4-5H2,1-3H3/q;+1/p-1/b7-3+,8-4+;

InChIKey

VZXZTUWADHFXJX-UQXJJJGTSA-M

Smiles

C[N+](C)(C)CCO.c1cc(c(cc1/C=C/C(=O)OC2CC(CC(C2O)O)(C(=O)[O-])OC(=O)/C=C/c3ccc(c(c3)O)O)O)O