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Substance Name: Saponarioside A
RN: 214551-55-0
InChIKey: RKVXLDVBZSBTJG-NMVLWNFNSA-N

Molecular Formula

  • C82-H128-O45

Molecular Weight

  • 1833.8682
 
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Names and Synonyms

Results Name

  • Saponarioside A

Synonym

  • Saponarioside A

Systematic Name

  • beta-D-Glucopyranosiduronic acid, (3beta,4alpha,16alpha)-16-hydroxy-23,28-dioxo-28-((O-beta-D-xylopyranosyl-(1-3)-O-4-O-acetyl-6-deoxy-beta-D-glucopyranosyl-(1-4)-O-(O-beta-D- xylopyranosyl-(1-3)-O-beta-D-xylopyranosyl-(1-4)-6-deoxy-alpha-L-mannopyranosyl-(1-2))-6-deoxy-beta-D-galactopyranosyl)oxy)olean-12-en-3-yl O-beta-D-galactopyranosyl-(1-2)-O-(beta-D-xylopyranosyl-(1-3))-

Registry Numbers

CAS Registry Number

  • 214551-55-0

System Generated Number

  • 0214551550

Structure Descriptors

InChI

1S/C82H128O45/c1-27-56(120-73-55(104)61(58(29(3)114-73)116-30(4)85)123-70-49(98)44(93)35(88)24-111-70)51(100)63(67(107)113-27)125-74-64(52(101)57(28(2)115-74)119-71-54(103)59(36(89)25-112-71)121-68-47(96)42(91)33(86)22-109-68)127-76(108)82-18-17-77(5,6)19-32(82)31-11-12-39-78(7)15-14-41(79(8,26-84)38(78)13-16-80(39,9)81(31,10)20-40(82)90)118-75-65(126-72-50(99)46(95)45(94)37(21-83)117-72)60(53(102)62(124-75)66(105)106)122-69-48(97)43(92)34(87)23-110-69/h11,26-29,32-65,67-75,83,86-104,107H,12-25H2,1-10H3,(H,105,106)/t27-,28+,29-,32+,33-,34-,35-,36-,37-,38-,39-,40-,41+,42+,43+,44+,45+,46+,47-,48-,49-,50-,51+,52-,53+,54-,55-,56+,57+,58-,59+,60+,61-,62+,63-,64-,65-,67-,68+,69+,70+,71+,72+,73+,74+,75-,78+,79+,80-,81-,82-/m1/s1

InChIKey

RKVXLDVBZSBTJG-NMVLWNFNSA-N

Smiles

C[C@H]1O[C@@H](O)[C@H](O[C@@H]2O[C@@H](C)[C@H](O[C@@H]3OC[C@@H](O)[C@H](O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@H]3O)[C@@H](O)[C@H]2OC(=O)[C@]56CCC(C)(C)C[C@H]5C7=CC[C@@H]8[C@@]9(C)CC[C@H](O[C@@H]%10O[C@@H]([C@@H](O)[C@H](O[C@@H]%11OC[C@@H](O)[C@H](O)[C@H]%11O)[C@H]%10O[C@@H]%12O[C@H](CO)[C@H](O)[C@H](O)[C@H]%12O)C(=O)O)[C@@](C)(C=O)[C@@H]9CC[C@@]8(C)[C@]7(C)C[C@H]6O)[C@@H](O)[C@H]1O[C@@H]%13O[C@H](C)[C@@H](OC(=O)C)[C@H](O[C@@H]%14OC[C@@H](O)[C@H](O)[C@H]%14O)[C@H]%13O