Structure Database (LMSD)
Common Name
7-oxoGorgosterol
Systematic Name
7-oxo-gorgost-5-en-3β-ol
Synonyms
- (22R,23R,24R)-7-oxo-22,23-methylene-23,24-dimethylcholest-5-en-3beta-ol
LM ID
LMST01060044
Formula
Exact Mass
Calculate m/z
440.36543
Sum Composition
Status
Active
No other lipid differing only in stereochemistry/bond geometry found
3D model of 7-oxoGorgosterol
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
YOBUUVKKHAMVQE-DBAAXSSLSA-N
InChi (Click to copy)
InChI=1S/C30H48O2/c1-17(2)19(4)30(7)16-25(30)18(3)22-8-9-23-27-24(11-13-29(22,23)6)28(5)12-10-21(31)14-20(28)15-26(27)32/h15,17-19,21-25,27,31H,8-14,16H2,1-7H3/t18-,19+,21-,22+,23-,24-,25+,27-,28-,29+,30+/m0/s1
SMILES (Click to copy)
C1[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@]([H])([C@]([H])(C)[C@H]5C[C@]5(C)[C@H](C)C(C)C)CC[C@@]4([H])[C@]3([H])C(=O)C=C2C[C@@H](O)C1
References
Calculated Physicochemical Properties
Heavy Atoms
32
Rings
5
Aromatic Rings
Rotatable Bonds
4
Van der Waals Molecular Volume
478.06
Topological Polar Surface Area
37.30
Hydrogen Bond Donors
1
Hydrogen Bond Acceptors
2
logP
7.35
Molar Refractivity
131.48
Admin
Created at
7th Feb 2022
Updated at
7th Feb 2022