Structure Database (LMSD)
Systematic Name
12α-Hydroxy-5β-cholestan-3-one
Synonyms
LM ID
LMST04030125
Formula
Exact Mass
Calculate m/z
402.34978
Sum Composition
Status
Active
No other lipid differing only in stereochemistry/bond geometry found
3D model of
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
String Representations
InChiKey (Click to copy)
PYSPHEIDGAOOHX-YYHBMGPISA-N
InChi (Click to copy)
InChI=1S/C27H46O2/c1-17(2)7-6-8-18(3)22-11-12-23-21-10-9-19-15-20(28)13-14-26(19,4)24(21)16-25(29)27(22,23)5/h17-19,21-25,29H,6-16H2,1-5H3/t18-,19-,21+,22-,23+,24+,25+,26+,27-/m1/s1
SMILES (Click to copy)
C1[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@]([H])([C@]([H])(C)CCCC(C)C)CC[C@@]4([H])[C@]3([H])CC[C@]2([H])CC(=O)C1
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
29
Rings
4
Aromatic Rings
0
Rotatable Bonds
5
Van der Waals Molecular Volume
441.16
Topological Polar Surface Area
37.30
Hydrogen Bond Donors
1
Hydrogen Bond Acceptors
2
logP
6.93
Molar Refractivity
119.98
Admin
Created at
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Updated at
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