Structure Database (LMSD)

O H O OH OH HO HO O HO OH OH OH O OH H H H O O
Systematic Name
26-O-β-d-glucopyranosyl-(22S, 25S)-furostan-22,25-epoxy-1β,3α,26-triol-3-O-β-d-glucopyranoside
Synonyms
LM ID
LMST01090013
Formula
C39H64O15
Exact Mass
Calculate m/z
772.424525
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Sterols [ST01]
Furospirostanols and derivatives [ST0109]

String Representations

InChiKey (Click to copy)
CUNUDMSLBOGLFM-FUPMCTRXSA-N
InChi (Click to copy)
InChI=1S/C39H64O15/c1-17-27-23(53-39(17)10-9-36(2,54-39)16-49-34-32(47)30(45)28(43)24(14-40)51-34)13-22-20-6-5-18-11-19(50-35-33(48)31(46)29(44)25(15-41)52-35)12-26(42)38(18,4)21(20)7-8-37(22,27)3/h17-35,40-48H,5-16H2,1-4H3/t17-,18+,19-,20+,21-,22-,23-,24+,25+,26+,27-,28+,29+,30-,31-,32+,33+,34+,35+,36-,37-,38-,39-/m0/s1
SMILES (Click to copy)
[C@H]1(O)[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@H]5[C@@H]([C@]6(O[C@@](CO[C@H]7[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O7)(C)CC6)O[C@H]5C[C@@]4([H])[C@]3([H])CC[C@]2([H])C[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)C1)C

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Rohdea chinensis (#927809)
Magnoliopsida (#3398)
Furospirostanol and spirostanol saponins from the rhizome of Tupistra chinensis and their cytotoxic and anti-inflammatory activities,
Tetrahedron, 2016

Other Databases

PubChem CID
132568944

Calculated Physicochemical Properties

Heavy Atoms 54
Rings 8
Aromatic Rings 0
Rotatable Bonds 7
Van der Waals Molecular Volume 716.23
Topological Polar Surface Area 245.73
Hydrogen Bond Donors 9
Hydrogen Bond Acceptors 15
logP 4.68
Molar Refractivity 194.99

Admin

Created at
1st Apr 2021
Updated at
1st Apr 2021