Structure database (LMSD)

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LM IDLMST01031026
Common Name-
Systematic Nameergosta-5,8,22E-trien-3β-ol
Synonymsergosta-5,8(9),22E-trien-3β-ol
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
PubChem CID5281329
KEGG IDC08823
CHEBI ID6453
InChIKeyVILFZDAFELACSG-CMNOFMQQSA-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/h7-9,18-20,22,24-25,29H,10-17H2,1-6H3/b8-7+/t19-,20+,22-,24+,25-,27-,28+/m0/s1
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SMILES
C1[C@]2(C)C3CC[C@]4(C)[C@@]([H])([C@]([H])(C)/C=C/[C@H](C)C(C)C)CC[C@@]4([H])C=3CC=C2C[C@@H](O)C1
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StatusActive
ReferencesSterol Compositions of the Filamentous Nitrogen-Fixing
Terrestrial Cyanobacterium Scytonema sp.
T. Rezanka et al
Folia Microbiol. 48 (3), 357-360 (2003)
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
 logP7.76Molar
Refractivity
124.06