Structure Database (LMSD)

H H H H HO H
Systematic Name
5α-ergosta-5,22Z-dien-3β-ol
Synonyms
LM ID
LMST01031024
Formula
C28H46O
Exact Mass
Calculate m/z
398.354865
Sum Composition
ST 28:2;O
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Sterols [ST01]
Ergosterols and C24-methyl derivatives [ST0103]

String Representations

InChiKey (Click to copy)
QOXPZVASXWSKKU-WGBKMOTLSA-N
InChi (Click to copy)
InChI=1S/C28H46O/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/h7-8,10,18-22,24-26,29H,9,11-17H2,1-6H3/b8-7-/t19-,20+,21-,22-,24+,25-,26-,27-,28+/m0/s1
SMILES (Click to copy)
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[C@@]2([H])C[C@@H](O)C1

References

Taxonomy Information

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

Other Databases

CHEBI ID
172999
PubChem CID
21159100

Calculated Physicochemical Properties

Heavy Atoms 29
Rings 4
Aromatic Rings 0
Rotatable Bonds 4
Van der Waals Molecular Volume 447.03
Topological Polar Surface Area 20.23
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 1
logP 7.70
Molar Refractivity 124.02

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Updated at
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