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

Main

Classification

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

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

References

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

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

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Created at
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Updated at
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