Structure Database (LMSD)

H O H H OH OH HO OH HO
Common Name
Combretanone B
Systematic Name
7β,23,24,25,28-pentahydroxy-9β,19-cyclolanostan-3-one
Synonyms
LM ID
LMST01100058
Formula
C30H50O6
Exact Mass
Calculate m/z
506.36074
Sum Composition
ST 30:2;O6
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

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

String Representations

InChiKey (Click to copy)
KIGVCZYFPXRACV-BMARTHOTSA-N
InChi (Click to copy)
InChI=1S/C30H50O6/c1-17(13-20(33)24(35)25(2,3)36)18-7-9-28(6)23-19(32)14-21-26(4,16-31)22(34)8-10-29(21)15-30(23,29)12-11-27(18,28)5/h17-21,23-24,31-33,35-36H,7-16H2,1-6H3/t17-,18-,19+,20?,21+,23+,24?,26+,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@@](CO)(C)C(CC[C@]21C3)=O)[C@H](C)CC(O)C(O)C(O)(C)C

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Combretum (#99434)
Magnoliopsida (#3398)
Cycloartane triterpenes isolated from Combretum quadrangulare in a screening program for death-receptor expression enhancing activity.,
J Nat Prod, 2011
Pubmed ID: 21265555

Other Databases

PubChem CID
102579127

Calculated Physicochemical Properties

Heavy Atoms 36
Rings 5
Aromatic Rings
Rotatable Bonds 6
Van der Waals Molecular Volume 515.86
Topological Polar Surface Area 118.22
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 6
logP 4.89
Molar Refractivity 139.32

Admin

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