Structure Database (LMSD)

Systematic Name
ergosta-5,8,22E-trien-3β-ol
Synonyms
  • ergosta-5,8(9),22E-trien-3beta-ol
LM ID
LMST01031026
Formula
C28H44O
Exact Mass
Calculate m/z
396.339215
Sum Composition
ST 28:3;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]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Scytonema sp. (#1204)
Cyanophyceae (#3028117)
Sterol compositions of the filamentous nitrogen-fixing terrestrial cyanobacterium Scytonema sp.,
Folia Microbiol (Praha), 2003
Pubmed ID: 12879746

String Representations

InChiKey (Click to copy)
VILFZDAFELACSG-CMNOFMQQSA-N
InChi (Click to copy)
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
SMILES (Click to copy)
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

Other Databases

KEGG ID
C08823
CHEBI ID
6453
PubChem CID
5281329

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 20.23
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 1
logP 7.76
Molar Refractivity 124.06

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Updated at
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