Structure Database (LMSD)

Systematic Name
4-Methyl-24-ethyl-5α-cholestan-3β-ol
Synonyms
LM ID
LMST01040149
Status
Active
Exact Mass
Calculate m/z
430.417465
Formula
C30H54O
Abbrev
ST 30:0;O
Show lipids differing only in stereochemistry/bond geometry
Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Sterols [ST01]
Stigmasterols and C24-ethyl derivatives [ST0104]

String Representations

InChiKey (Click to copy)
IUVIXFVDMWHMDU-HMDALQDZSA-N
InChi (Click to copy)
InChI=1S/C30H54O/c1-8-22(19(2)3)10-9-20(4)24-13-14-26-23-11-12-25-21(5)28(31)16-18-30(25,7)27(23)15-17-29(24,26)6/h19-28,31H,8-18H2,1-7H3/t20?,21-,22?,23?,24+,25-,26?,27?,28-,29+,30-/m0/s1
SMILES (Click to copy)
C1C[C@]2(C)C3C(CC[C@@]2([H])[C@H](C)[C@H]1O)C1CC[C@H](C(C)CCC(CC)C(C)C)[C@@]1(C)CC3

References

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

Other Databases

PubChem CID
42608415

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 4
Aromatic Rings 0
Rotatable Bonds 6
Van der Waals Molecular Volume 486.91
Topological Polar Surface Area 20.23
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 1
logP 8.64
Molar Refractivity 133.30

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Created at
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Updated at
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