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Substance Name: Basellasaponin A
RN: 354552-00-4
InChIKey: JYRSMGIIEWZYRJ-BFIXMZBISA-N

Molecular Formula

  • C47-H70-O21

Molecular Weight

  • 971.049
 
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Names and Synonyms

Results Name

  • Basellasaponin A

Synonym

  • Basellasaponin A

Systematic Name

  • beta-D-Glucopyranosiduronic acid, (3beta,4alpha)-28-(beta-D-glucopyranosyloxy)-23-hydroxy-28-oxoolean-12-en-3-yl 3,4-O-((1S,2R)-2-carboxy-1-(carboxymethoxy)-2-hydroxy-1,2-ethanediyl)-

Registry Numbers

CAS Registry Number

  • 354552-00-4

System Generated Number

  • 0354552004

Structure Descriptors

InChI

1S/C47H70O21/c1-41(2)13-15-46(39(60)67-36-30(54)29(53)28(52)23(18-48)63-36)16-14-44(5)21(22(46)17-41)7-8-25-42(3)11-10-26(43(4,20-49)24(42)9-12-45(25,44)6)64-37-31(55)32-33(34(65-37)35(56)57)68-47(61,38(58)59)40(66-32)62-19-27(50)51/h7,22-26,28-34,36-37,40,48-49,52-55,61H,8-20H2,1-6H3,(H,50,51)(H,56,57)(H,58,59)/t22-,23+,24+,25+,26-,28+,29-,30+,31+,32+,33-,34-,36-,37+,40-,42-,43-,44+,45+,46-,47-/m0/s1

InChIKey

JYRSMGIIEWZYRJ-BFIXMZBISA-N

Smiles

CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@@H]([C@H]7O[C@](O)([C@@H](OCC(=O)O)O[C@@H]7[C@H]6O)C(=O)O)C(=O)O)[C@@](C)(CO)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(=O)O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O