Structure Database (LMSD)

Systematic Name
4α-Methyl-23-methylene-cholest-5-en-3β-ol
Synonyms
LM ID
LMST01060004
Status
Active
Exact Mass
Calculate m/z
412.370515
Formula
C29H48O
Abbrev
ST 29:2;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]
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