Structure Database (LMSD)

Systematic Name
4-Methyl-cholest-5-en-3β-ol
Synonyms
LM ID
LMST01010137
Formula
C28H48O
Exact Mass
Calculate m/z
400.370515
Sum Composition
ST 28:1;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]

String Representations

InChiKey (Click to copy)
PZELUKPNJYWGOY-SGVIZOHCSA-N
InChi (Click to copy)
InChI=1S/C28H48O/c1-18(2)8-7-9-19(3)22-12-13-24-21-10-11-23-20(4)26(29)15-17-28(23,6)25(21)14-16-27(22,24)5/h11,18-22,24-26,29H,7-10,12-17H2,1-6H3/t19-,20?,21+,22-,24+,25+,26+,27-,28+/m1/s1
SMILES (Click to copy)
C1C[C@@]2([C@@]3([H])CC[C@]4([C@]([H])([C@]3([H])CC=C2C(C)[C@H]1O)CC[C@]4([H])[C@H](C)CCCC(C)C)C)C

Other Databases

PubChem CID
101251126

Calculated Physicochemical Properties

Heavy Atoms 29
Rings 4
Aromatic Rings 0
Rotatable Bonds 5
Van der Waals Molecular Volume 449.67
Topological Polar Surface Area 20.23
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 1
logP 7.92
Molar Refractivity 124.11

Admin

Created at
-
Updated at
22nd Feb 2021