Structure Database (LMSD)

Systematic Name
23S,24R-Dimethylcholestan-3β-ol
Synonyms
LM ID
LMST01030147
Formula
C29H52O
Exact Mass
Calculate m/z
416.401815
Sum Composition
ST 29:0;O
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Sterols [ST01]
Ergosterols and C24-methyl derivatives [ST0103]

References

Reference
Netherlands Institute for Sea Research (NIOZ) MBT database
Comments
Submitted by Henry Boumann, Netherlands

String Representations

InChiKey (Click to copy)
KTGGCSVZUGUIFS-KNFGFYIMSA-N
InChi (Click to copy)
InChI=1S/C29H52O/c1-18(2)21(5)19(3)16-20(4)25-10-11-26-24-9-8-22-17-23(30)12-14-28(22,6)27(24)13-15-29(25,26)7/h18-27,30H,8-17H2,1-7H3/t19-,20?,21+,22?,23-,24?,25+,26?,27?,28-,29+/m0/s1
SMILES (Click to copy)
C1C[C@@]2(C3CC[C@@]4([C@H](CCC4C3CCC2C[C@H]1O)C(C)C[C@H](C)[C@H](C)C(C)C)C)C

Other Databases

CHEBI ID
172997
PubChem CID
42608410

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 4
Aromatic Rings 0
Rotatable Bonds 5
Van der Waals Molecular Volume 469.61
Topological Polar Surface Area 20.23
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 1
logP 8.25
Molar Refractivity 128.68

Admin

Created at
-
Updated at
-