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Substance Name: Saponarioside K
RN: 252736-97-3
InChIKey: ODZKJJUGCHQPPR-IYBPKSPMSA-N

Molecular Formula

  • C48-H76-O21

Molecular Weight

  • 989.1074
 
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Names and Synonyms

Results Name

  • Saponarioside K

Synonyms

  • 3,4-seco-16alpha-hydroxygypsogenic acid 28-O-beta-D-glucopyranosyl-(1-3)-beta-D-glucopyranosyl-(1-6)-beta-D-glucopyranoside
  • Saponarioside K

Systematic Name

  • beta-D-Glucopyranose, O-beta-D-glucopyranosyl-(1-3)-O-(beta-D-glucopyranosyl-(1-6))-, 1-((1R,2R,4aR,4bS,6R,6aR,10aS,12aR)-2-(1-carboxyethenyl)-1,3,4,4a,4b,5,6,7,8,9,10,10a,12,12a-tetradecahydro-6-hydroxy-1-(3-hydroxypropyl)-1,4a,4b,9,9-pentamethyl-6a(2H)-chrysenecarboxylate)

Registry Numbers

CAS Registry Number

  • 252736-97-3

System Generated Number

  • 0252736973

Structure Descriptors

InChI

1S/C48H76O21/c1-21(39(61)62)22-10-12-46(5)28(45(22,4)11-7-15-49)9-8-23-24-16-44(2,3)13-14-48(24,29(52)17-47(23,46)6)43(63)69-42-37(60)38(68-41-36(59)34(57)31(54)26(19-51)66-41)32(55)27(67-42)20-64-40-35(58)33(56)30(53)25(18-50)65-40/h8-9,22-38,40-42,49-60H,1,7,10-20H2,2-6H3,(H,61,62)/t22-,23?,24-,25+,26+,27+,28+,29+,30+,31+,32+,33-,34-,35+,36+,37+,38-,40+,41-,42-,45-,46+,47+,48+/m0/s1

InChIKey

ODZKJJUGCHQPPR-IYBPKSPMSA-N

Smiles

CC1(C)CC[C@@]2([C@H](O)C[C@]3(C)C(C=C[C@@H]4[C@@](C)(CCCO)[C@@H](CC[C@@]34C)C(=C)C(=O)O)[C@@H]2C1)C(=O)O[C@@H]5O[C@H](CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]5O