Structure Database (LMSD)

Systematic Name
23,24-Dimethylcholest-22-en-3β-ol
Synonyms
LM ID
LMST01030145
Formula
C29H50O
Exact Mass
Calculate m/z
414.386165
Sum Composition
ST 29:1;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)
NWPUQBNUEHLQTQ-BVETUUEMSA-N
InChi (Click to copy)
InChI=1S/C29H50O/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/h16,18,20-27,30H,8-15,17H2,1-7H3/b19-16+/t20?,21?,22?,23-,24?,25+,26?,27?,28-,29+/m0/s1
SMILES (Click to copy)
C1C[C@@]2(C3CC[C@]4(C(C3CCC2C[C@H]1O)CC[C@@H]4C(C)/C=C(\C)/C(C)C(C)C)C)C

Other Databases

CHEBI ID
172996
PubChem CID
42608408

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 4
Aromatic Rings 0
Rotatable Bonds 4
Van der Waals Molecular Volume 466.97
Topological Polar Surface Area 20.23
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 1
logP 8.17
Molar Refractivity 128.66

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Created at
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Updated at
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