Structure Database (LMSD)

HO H H H H
Systematic Name
4α-Methyl-23-methylene-cholest-5-en-3β-ol
Synonyms
LM ID
LMST01060004
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

Main

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Sterols [ST01]
Gorgosterols and derivatives [ST0106]

String Representations

InChiKey (Click to copy)
YYQWMFCHVURGJF-SQBLSMQSSA-N
InChi (Click to copy)
InChI=1S/C29H48O/c1-18(2)16-19(3)17-20(4)23-10-11-25-22-8-9-24-21(5)27(30)13-15-29(24,7)26(22)12-14-28(23,25)6/h9,18,20-23,25-27,30H,3,8,10-17H2,1-2,4-7H3/t20-,21+,22+,23-,25+,26+,27+,28-,29+/m1/s1
SMILES (Click to copy)
C1C[C@@]2([C@@]3([H])CC[C@@]4([C@@]([H])([C@H](C)CC(=C)CC(C)C)CC[C@@]4([H])[C@]3([H])CC=C2[C@H](C)[C@H]1O)C)C

References

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

Other Databases

PubChem CID
42608419

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 4
Aromatic Rings 0
Rotatable Bonds 5
Van der Waals Molecular Volume 464.33
Topological Polar Surface Area 20.23
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 1
logP 8.09
Molar Refractivity 128.63

Admin

Created at
-
Updated at
25th Mar 2021