Structure Database (LMSD)

HO O O O O OH HO H O HO OH OH H H H
Common Name
Mantuoluoside G
Systematic Name
1α,28-dihydroxy-7β-methoxy-witha-5,24-dienolide 3-O-β-D-glucopyranoside
Synonyms
  • (20S,22R)-1alpha,28-dihydroxy-7beta-methoxy-witha-5,24-dienolide 3-O-beta-D- glucopyranoside
LM ID
LMST01160065
Formula
C35H54O11
Exact Mass
Calculate m/z
650.366615
Sum Composition
ST 29:4;O6;Hex
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Sterols [ST01]
Withanolides and derivatives [ST0116]
Steroid conjugates [ST05]
Other Steroid conjugates [ST0505]

String Representations

InChiKey (Click to copy)
QGAQAXBOVALDHJ-CFWWZEKGSA-N
InChi (Click to copy)
InChI=1S/C35H54O11/c1-16-18(14-36)10-24(45-32(16)42)17(2)21-6-7-22-28-23(8-9-34(21,22)3)35(4)19(12-25(28)43-5)11-20(13-27(35)38)44-33-31(41)30(40)29(39)26(15-37)46-33/h12,17,20-31,33,36-41H,6-11,13-15H2,1-5H3/t17-,20+,21+,22-,23-,24+,25-,26+,27-,28-,29+,30-,31+,33+,34+,35-/m0/s1
SMILES (Click to copy)
[C@@H]1(O)[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@]([H])([C@H](C)[C@@H]5OC(=O)C(C)=C(CO)C5)CC[C@@]4([H])[C@]3([H])[C@@H](OC)C=C2C[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)C1

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Datura stramonium (#4076)
Magnoliopsida (#3398)
Mantuoluosides A-H, new steroids isolated from the leaves of Datura stramonium L.,
Fitoterapia, 2022
Pubmed ID: 36272704

Other Databases

PubChem CID
171116461

Calculated Physicochemical Properties

Heavy Atoms 46
Rings 6
Aromatic Rings
Rotatable Bonds 7
Van der Waals Molecular Volume 628.67
Topological Polar Surface Area 179.51
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 11
logP 4.75
Molar Refractivity 170.44

Admin

Created at
17th Nov 2022
Updated at
17th Nov 2022