Structure Database (LMSD)

Common Name
4alpha-Methylfecosterol
Systematic Name
4α-methyl-24-methylene-5a-cholest-8-en-3β-ol
Synonyms
  • 4alpha-methyl-5alpha-ergosta-8,24(28)-dien-3beta-ol
LM ID
LMST01031019
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

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Sterols [ST01]
Ergosterols and C24-methyl derivatives [ST0103]

String Representations

InChiKey (Click to copy)
QLDNWJOJCDIMKK-XLFBYWHPSA-N
InChi (Click to copy)
InChI=1S/C29H48O/c1-18(2)19(3)8-9-20(4)23-12-13-25-22-10-11-24-21(5)27(30)15-17-29(24,7)26(22)14-16-28(23,25)6/h18,20-21,23-25,27,30H,3,8-17H2,1-2,4-7H3/t20-,21+,23-,24+,25+,27+,28-,29+/m1/s1
SMILES (Click to copy)
C12CC[C@@]3([H])[C@H](C)[C@@H](O)CC[C@]3(C)C=1CC[C@]1(C)[C@@]([H])([C@@](C)([H])CCC(=C)C(C)C)CC[C@@]21[H]

Other Databases

KEGG ID
C15776
HMDB ID
HMDB0006845
CHEBI ID
80094
PubChem CID
193524

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 8.23
Molar Refractivity 128.70

Admin

Created at
-
Updated at
-