Structure Database (LMSD)

Common Name
Combretanone I
Systematic Name
7β,23R,24S,25-trihydroxy-9β,19-cyclo-lanostan-3-one
Synonyms
LM ID
LMST01100054
Formula
C30H50O5
Exact Mass
Calculate m/z
490.365825
Sum Composition
ST 30:2;O5
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Sterols [ST01]
Cycloartanols and derivatives [ST0110]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Combretum (#99434)
Magnoliopsida (#3398)
Cycloartanes from leaves of Combretum quadrangulare growing in Vietnam.,
Nat Prod Res, 2022
Pubmed ID: 35220846

String Representations

InChiKey (Click to copy)
SOMSTXFUASXCDL-PRZJXYGRSA-N
InChi (Click to copy)
InChI=1S/C30H50O5/c1-17(14-20(32)24(34)26(4,5)35)18-8-10-28(7)23-19(31)15-21-25(2,3)22(33)9-11-29(21)16-30(23,29)13-12-27(18,28)6/h17-21,23-24,31-32,34-35H,8-16H2,1-7H3/t17-,18-,19+,20-,21+,23+,24+,27-,28+,29-,30+/m1/s1
SMILES (Click to copy)
[C@@]123CC[C@]4(C)[C@]([H])(CC[C@@]4(C)[C@]1([H])[C@@H](O)C[C@@]1([H])C(C)(C)C(CC[C@]21C3)=O)[C@H](C)C[C@@H](O)[C@H](O)C(O)(C)C

Other Databases

PubChem CID
162822683

Calculated Physicochemical Properties

Heavy Atoms 35
Rings 5
Aromatic Rings
Rotatable Bonds 5
Van der Waals Molecular Volume 507.07
Topological Polar Surface Area 97.99
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 5
logP 5.63
Molar Refractivity 137.42

Admin

Created at
14th Mar 2022
Updated at
14th Mar 2022