Structure Database (LMSD)

Common Name
Shatavarin X
Systematic Name
3-O-{[α-l-rhamnopyranosyl(1-2)[6-O-acetyl-β-d-glucopyranosyl(1-4)]]-β-d-glucopyranosyl}-(25S)-5β-spirostan-3β-ol
Synonyms
LM ID
LMST01070034
Formula
C47H76O18
Exact Mass
Calculate m/z
928.50317
Status
Curated
Show lipids differing only in stereochemistry/bond geometry
View NP-MRD ID(NMR) spectrum

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Sterols [ST01]
Furostanols and derivatives [ST0107]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Asparagus racemosus (#272846)
Magnoliopsida (#3398)
Steroidal saponins from the roots of Asparagus racemosus.,
Phytochemistry, 2008
Pubmed ID: 17936315

String Representations

InChiKey (Click to copy)
QPCXNOOIVSKVLM-KCROQFHVSA-N
InChi (Click to copy)
InChI=1S/C47H76O18/c1-20-9-14-47(58-18-20)21(2)32-29(65-47)16-28-26-8-7-24-15-25(10-12-45(24,5)27(26)11-13-46(28,32)6)60-44-41(64-42-37(54)35(52)33(50)22(3)59-42)39(56)40(30(17-48)61-44)63-43-38(55)36(53)34(51)31(62-43)19-57-23(4)49/h20-22,24-44,48,50-56H,7-19H2,1-6H3/t20-,21-,22-,24+,25-,26+,27-,28-,29-,30+,31+,32-,33-,34+,35+,36-,37+,38+,39-,40+,41+,42-,43-,44+,45-,46-,47+/m0/s1
SMILES (Click to copy)
O([C@@H]1[C@@H](CO)O[C@@H](O[C@@H]2C[C@@]3([H])CC[C@@]4([H])[C@]5([H])C[C@@H]6O[C@@]7([C@@H](C)[C@@H]6[C@@]5(C)CC[C@]4([H])[C@@]3(C)CC2)CC[C@@H](CO7)C)[C@@H]([C@H]1O)O[C@@H]1O[C@H]([C@@H]([C@H]([C@H]1O)O)O)C)[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(C)=O)O1

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 65
Rings 9
Aromatic Rings
Rotatable Bonds 10
Van der Waals Molecular Volume 866.00
Topological Polar Surface Area 272.33
Hydrogen Bond Donors 8
Hydrogen Bond Acceptors 18
logP 6.87
Molar Refractivity 234.45

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Created at
13th Aug 2024
Updated at
13th Aug 2024