Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMST01030093
Common NameErgosterol (W)
Systematic Nameergosta-5,7,22E-trien-3β-ol
Synonyms-
Exact Mass
396.3392 (neutral)    Calculate m/z:
FormulaC28H44O
CategorySterol Lipids [ST]
Main ClassSterols [ST01]
Sub ClassErgosterols and C24-methyl derivatives [ST0103]
LIPIDBANK IDSST9075
PubChem Compound ID (CID)444679
KEGG IDC01694
HMDB IDHMDB00878
CHEBI ID16933
InChIKeyDNVPQKQSNYMLRS-APGDWVJJSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C28H44O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(
21,5)26(23)14-16-28(24,25)6/h7-10,18-20,22,24-26,29H,11-17H2,1-6H3/b8-7+/t19-,20
+,22-,24+,25-,26-,27-,28+/m0/s1
SMILESCC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C
@@]21C
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms29Rings4Aromatic Rings0Rotatable Bonds4
 van der Waals
Molecular Volume
444.39Topological Polar
Surface Area
20.23Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
1
 logP7.62Molar
Refractivity
123.99    
logo LIPID MAPS is funded by a Wellcome Trust.