Structure Database (LMSD)
Common Name
3-oxo-7alpha-hydroxycholesterol
Systematic Name
7α-hydroxy-cholest-5-en-3-one
Synonyms
- 3-keto-7alpha-hydroxycholesterol
- 7alpha-hydroxy-cholesten-3-one
LM ID
LMST01010271
Formula
Exact Mass
Calculate m/z
400.33413
Sum Composition
Status
Active
No other lipid differing only in stereochemistry/bond geometry found
3D model of 3-oxo-7alpha-hydroxycholesterol
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)
RHAPOGOMBGUDQA-RQDYSCIWSA-N
InChi (Click to copy)
InChI=1S/C27H44O2/c1-17(2)7-6-8-18(3)21-9-10-22-25-23(12-14-27(21,22)5)26(4)13-11-20(28)15-19(26)16-24(25)29/h16-18,21-25,29H,6-15H2,1-5H3/t18-,21-,22+,23+,24-,25+,26+,27-/m1/s1
SMILES (Click to copy)
C1[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@]([H])([C@]([H])(C)CCCC(C)C)CC[C@@]4([H])[C@]3([H])[C@H](O)C=C2CC(=O)C1
References
Calculated Physicochemical Properties
Heavy Atoms
29
Rings
4
Aromatic Rings
0
Rotatable Bonds
5
Van der Waals Molecular Volume
438.52
Topological Polar Surface Area
37.30
Hydrogen Bond Donors
1
Hydrogen Bond Acceptors
2
logP
6.85
Molar Refractivity
119.95
Admin
Created at
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Updated at
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