Structure Database (LMSD)
Common Name
Combretanone B
Systematic Name
7β,23,24,25,28-pentahydroxy-9β,19-cyclolanostan-3-one
Synonyms
LM ID
LMST01100058
Formula
Exact Mass
Calculate m/z
506.36074
Sum Composition
Status
Active
No other lipid differing only in stereochemistry/bond geometry found
3D model of Combretanone B
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
Category
Main Class
Sub Class
References
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
Other Databases
PubChem CID
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