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Substance Name: Benzoylpaeoniflorin
RN: 38642-49-8
InChIKey: KHRHASRIMPQOPU-PAMKKNMFSA-N

Note

  • From Paeonia lactiflora.

Molecular Formula

  • C30-H32-O12

Molecular Weight

  • 584.571
 
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Names and Synonyms

Name of Substance

  • Benzoylpaeoniflorin

Systematic Name

  • beta-D-Glucopyranoside, 5b-((benzoyloxy)methyl)tetrahydro-5-hydroxy-2-methyl-2,5-methano-1H-3,4-dioxacyclobuta(cd)pentalen-1a(2H)-yl, 6-benzoate, (1aR-(1aalpha,2beta,3aalpha,5alpha,5aalpha,5balpha))-

Registry Numbers

CAS Registry Number

  • 38642-49-8

System Generated Number

  • 0038642498

Structure Descriptors

InChI

1S/C30H32O12/c1-27-12-29(23(34)22(27)33,14-38-25(36)17-7-8-19(31)20(32)9-17)42-30(27,15-39-24(35)16-5-3-2-4-6-16)41-28-10-18-11-37-26(21(18)28)40-13-28/h2-8,11,17,19-20,22-23,31-34H,9-10,12-15H2,1H3/t17?,19?,20?,22-,23-,27?,28-,29?,30+/m0/s1

InChIKey

KHRHASRIMPQOPU-PAMKKNMFSA-N

Smiles

O([C@@]12COc3occ(c13)C2)[C@]1([C@@]2([C@@H](O)[C@H](O)[C@@](O1)(COC([C@@H]1C[C@@H]([C@@H](C=C1)O)O)=O)C2)C)COC(c1ccccc1)=O