Structure database (LMSD)
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  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]
AbbrevST 28:3;O
LIPIDBANK IDSST9075
PubChem CID444679
KEGG IDC01694
HMDB IDHMDB00878
CHEBI ID16933
SWISSLIPIDS IDSLM:000000326
CAYMAN ID19850
InChIKeyDNVPQKQSNYMLRS-APGDWVJJSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=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
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SMILES
C1[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@]([H])([C@]([H])(C)/C=C/[C@H](C)C(C)C)CC[C@@]4([H])C3=CC=C2C[C@@H](O)C1
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MS SpectraView MoNA MS spectra     
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