Structure Database (LMSD)

Systematic Name
4α-Methyl-24-ethyl-cholest-8(14)-en-3β-ol
Synonyms
LM ID
LMST01040148
Formula
C30H52O
Exact Mass
Calculate m/z
428.401815
Sum Composition
ST 30:1;O
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

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

References

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

String Representations

InChiKey (Click to copy)
UTQZZSAFUHSAHM-WKGLHVNPSA-N
InChi (Click to copy)
InChI=1S/C30H52O/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/h19-22,24-25,27-28,31H,8-18H2,1-7H3/t20?,21-,22?,24+,25?,27?,28-,29+,30-/m0/s1
SMILES (Click to copy)
C1C[C@@]2(C3CC[C@]4(C(=C3CCC2[C@H](C)[C@H]1O)CC[C@@H]4C(C)CCC(CC)C(C)C)C)C

Other Databases

CHEBI ID
173024
PubChem CID
42608414

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 4
Aromatic Rings 0
Rotatable Bonds 6
Van der Waals Molecular Volume 484.27
Topological Polar Surface Area 20.23
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 1
logP 8.70
Molar Refractivity 133.35

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Created at
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Updated at
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