Structure Database (LMSD)

Systematic Name
4,14-Dimethylcholest-8,24-dien-3β-ol
Synonyms
LM ID
LMST01010143
Formula
C29H48O
Exact Mass
Calculate m/z
412.370515
Sum Composition
ST 29:2;O
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Sterols [ST01]
Cholesterol and derivatives [ST0101]

References

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

String Representations

InChiKey (Click to copy)
KLZWTHGLLDRKHD-PJWAZMQOSA-N
InChi (Click to copy)
InChI=1S/C29H48O/c1-19(2)9-8-10-20(3)22-13-17-29(7)25-12-11-23-21(4)26(30)15-16-27(23,5)24(25)14-18-28(22,29)6/h9,20-23,26,30H,8,10-18H2,1-7H3/t20?,21?,22?,23?,26-,27-,28+,29?/m0/s1
SMILES (Click to copy)
C1C[C@@]2(C3CC[C@@]4(C(CCC4(C)C=3CCC2C(C)[C@H]1O)C(C)CC/C=C(\C)/C)C)C

Other Databases

PubChem CID
42608390

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 4
Aromatic Rings 0
Rotatable Bonds 4
Van der Waals Molecular Volume 464.33
Topological Polar Surface Area 20.23
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 1
logP 8.38
Molar Refractivity 128.77

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Created at
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Updated at
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