Structure Database (LMSD)

Common Name
Ganoweberianic acid E
Systematic Name
25S-12β-acetoxy-15β-hydroxy-3,7,11,23-tetraoxolanosta-8-en-26-oic acid.
Synonyms
LM ID
LMST01010417
Formula
C31H42O10
Exact Mass
Calculate m/z
574.2778
Sum Composition
ST 31:7;O10
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Sterols [ST01]
Cholesterol and derivatives [ST0101]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Ganoderma weberianum (#34468)
Agaricomycetes (#155619)
Ganoweberianones A and B, Antimalarial Lanostane Dimers from Cultivated Fruiting Bodies of the Basidiomycete Ganoderma weberianum.,
J Nat Prod, 2020
Pubmed ID: 33107297

String Representations

InChiKey (Click to copy)
UQKDZXAUFJTFHM-JCYGNPIYSA-N
InChi (Click to copy)
InChI=1S/C31H42O10/c1-14(10-16(32)11-15(2)26(37)38)17-12-21(35)31(7)22-18(33)13-19-28(3,4)20(34)8-9-29(19,5)23(22)24(36)25(30(17,31)6)41-27(39)40/h14-15,17,19,21,25,35H,8-13H2,1-7H3,(H,37,38)(H,39,40)/t14-,15+,17-,19+,21-,25-,29+,30+,31+/m1/s1
SMILES (Click to copy)
C1CC(=O)C(C)(C)[C@]2([H])CC(=O)C3=C([C@]21C)C(=O)[C@@H](OC(=O)O)[C@]1(C)[C@@]([H])([C@H](C)CC(=O)C[C@@H](C(=O)O)C)C[C@@H](O)[C@]13C

Other Databases

PubChem CID
171120248

Calculated Physicochemical Properties

Heavy Atoms 41
Rings 4
Aromatic Rings 0
Rotatable Bonds 8
Van der Waals Molecular Volume 564.84
Topological Polar Surface Area 172.34
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 10
logP 4.59
Molar Refractivity 145.73

Admin

Created at
28th Oct 2020
Updated at
28th Oct 2020