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Substance Name: Esculentoside K
RN: 130364-34-0
InChIKey: AMQRUZXXGQEOGN-IOQLHXQASA-N

Note

  • Bidesmosidic saponin from Phytolacca esculenta.

Molecular Formula

  • C54-H86-O25

Molecular Weight

  • 1135.2484
 
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Names and Synonyms

Name of Substance

  • Esculentoside K

Synonyms

  • Glu-xyl-glu-glu-PA
  • N1

Systematic Name

  • Olean-12-ene-28,29-dioic acid, 3-((O-beta-D-glucopyranosyl-(1-4)-O-beta-D-xylopyranosyl-(1-4)-beta-D-glucopyranosyl)oxy)-23-hydroxy-, 28-beta-D-glucopyranosyl 29-methyl ester, (3beta,4alpha,20beta)-

Registry Numbers

CAS Registry Number

  • 130364-34-0

System Generated Number

  • 0130364340

Structure Descriptors

InChI

1S/C54H86O25/c1-49(47(69)71-6)13-15-54(48(70)79-45-40(68)37(65)34(62)27(19-56)74-45)16-14-52(4)23(24(54)17-49)7-8-30-50(2)11-10-31(51(3,22-58)29(50)9-12-53(30,52)5)76-46-42(78-43-38(66)32(60)25(59)21-72-43)41(35(63)28(20-57)75-46)77-44-39(67)36(64)33(61)26(18-55)73-44/h7,24-46,55-68H,8-22H2,1-6H3/t24-,25-,26-,27-,28-,29?,30-,31+,32+,33-,34-,35-,36+,37+,38-,39-,40-,41+,42-,43+,44+,45+,46+,49-,50+,51+,52-,53-,54+/m1/s1

InChIKey

AMQRUZXXGQEOGN-IOQLHXQASA-N

Smiles

C[C@]1(CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CCC5[C@@]4(CC[C@@H]([C@@]5(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)C)C)[C@H]2C1)C)C(=O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)C(=O)OC