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Substance Name: Clinoposaponin I
RN: 152580-76-2
InChIKey: KGNABDIUDDBCFP-UHFFFAOYSA-N

Note

  • From Clinopodium gracile.

Molecular Formula

  • C48-H78-O18

Molecular Weight

  • 943.126
 
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Names and Synonyms

Name of Substance

  • Clinoposaponin I

Systematic Name

  • beta-D-Galactopyranoside, (3beta,4alpha,16beta)-13,28-epoxy-16,23-dihydroxyolean-11-en-3-yl O-beta-D-glucopyranosyl-(1-6)-O-beta-D-glucopyranosyl-(1-3)-6-deoxy-

Registry Numbers

CAS Registry Number

  • 152580-76-2

System Generated Number

  • 0152580762

Structure Descriptors

InChI

1S/C48H78O18/c1-22-30(52)38(66-40-36(58)34(56)32(54)24(64-40)19-60-39-35(57)33(55)31(53)23(18-49)63-39)37(59)41(62-22)65-29-10-11-43(4)25(44(29,5)20-50)8-12-45(6)26(43)9-13-48-27-16-42(2,3)14-15-47(27,21-61-48)28(51)17-46(45,48)7/h9,13,22-41,49-59H,8,10-12,14-21H2,1-7H3

InChIKey

KGNABDIUDDBCFP-UHFFFAOYSA-N

Smiles

O([C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O)C[C@@H]1O[C@@H]([C@@H]([C@@H]([C@@H]1O)O)O)O[C@@H]1[C@@H](O)[C@@H](O[C@@H](C)[C@@H]1O)O[C@@H]1CC[C@@]2([C@@H]([C@@]1(C)CO)CC[C@@]1([C@@H]2C=C[C@@]23[C@@]1(C[C@@H]([C@@]1([C@@H]2CC(CC1)(C)C)CO3)O)C)C)C