Structure Database (LMSD)

H H H H HO H
Common Name
Codisterol
Systematic Name
Ergosta-5,25-dien-3β-ol
Synonyms
LM ID
LMST01031028
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)
IBAFJAONJZIYIT-ZRUUVFCLSA-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/h9,19-20,22-26,29H,1,7-8,10-17H2,2-6H3/t19-,20+,22-,23-,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)CC[C@H](C)C(C)=C)CC[C@@]4([H])[C@]3([H])CC=C2C[C@@H](O)C1

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Codium fragile (#3133)
Ulvophyceae (#33103)
Sterols of the siphonous marine alga Codium fragile,
Phytochemistry, 1974
Cucurbita maxima (#3661)
Magnoliopsida (#3398)
Codisterol and other delta5-sterols in the seeds of Cucurbita maxima,
Phytochemistry, 1984

Other Databases

PubChem CID
13833114

Calculated Physicochemical Properties

Heavy Atoms 29
Rings 4
Aromatic Rings 0
Rotatable Bonds 5
Van der Waals Molecular Volume 447.03
Topological Polar Surface Area 20.23
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 1
logP 7.84
Molar Refractivity 124.09

Admin

Created at
-
Updated at
14th Jun 2021