Structure Database (LMSD)

Common Name
3-dehydro-4-methylzymosterol
Systematic Name
4-methyl-5α-cholesta-8,24-dien-3-one
Synonyms
  • (5alpha)-4-methylcholesta-8,24-dien-3-one
  • 3-Keto-4-methylzymosterol
LM ID
LMST01010167
Status
Active
Exact Mass
Calculate m/z
396.339215
Formula
C28H44O
Abbrev
ST 28:3;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]
Cholesterol and derivatives [ST0101]

String Representations

InChiKey (Click to copy)
DBPZYKHQDWKORQ-MWEYQPRESA-N
InChi (Click to copy)
InChI=1S/C28H44O/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/h8,19-20,22-24H,7,9-17H2,1-6H3/t19-,20?,22-,23+,24+,27-,28+/m1/s1
SMILES (Click to copy)
C1CC(=O)C(C)[C@]2([H])CCC3=C([C@]21C)CC[C@]1(C)[C@@]([H])([C@H](C)CC/C=C(/C)\C)CC[C@]13[H]

References

Other Databases

KEGG ID
C15816
CHEBI ID
50593
PubChem CID
24906328
SwissLipids ID
SLM:000000316

Calculated Physicochemical Properties

Heavy Atoms 29
Rings 4
Aromatic Rings 0
Rotatable Bonds 4
Van der Waals Molecular Volume 444.39
Topological Polar Surface Area 17.07
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 1
logP 7.91
Molar Refractivity 122.65

Admin

Created at
-
Updated at
-