Structure Database (LMSD)

H H HO H
Common Name
Obtusifoliol
Systematic Name
4α,14α-dimethyl-24-methylene-cholest-8-en-3β-ol
Synonyms
LM ID
LMST01030101
Formula
C30H50O
Exact Mass
Calculate m/z
426.386165
Sum Composition
ST 30:2;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)
MMNYKQIDRZNIKT-VSADUBDNSA-N
InChi (Click to copy)
InChI=1S/C30H50O/c1-19(2)20(3)9-10-21(4)23-13-17-30(8)26-12-11-24-22(5)27(31)15-16-28(24,6)25(26)14-18-29(23,30)7/h19,21-24,27,31H,3,9-18H2,1-2,4-8H3/t21-,22+,23-,24+,27+,28+,29-,30+/m1/s1
SMILES (Click to copy)
C1[C@]2(C)C3CC[C@]4(C)[C@@]([H])([C@]([H])(C)CCC(=C)C(C)C)CC[C@@]4(C)C=3CC[C@@]2([H])[C@H](C)[C@@H](O)C1

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Brassica napus (#3708)
Magnoliopsida (#3398)
Two new 4alpha-methylsterols in the seeds of Brassica napus,
Phytochemistry, 1977
Euphorbia (#3990)
Magnoliopsida (#3398)
The Canary Islands Euphorbia Latex. V. Euphorbia Obtusifolia

Other Databases

KEGG ID
C01943
CHEBI ID
17791
LIPIDBANK ID
SST9079
PubChem CID
65252
PDB ID
DVE

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 4
Aromatic Rings 0
Rotatable Bonds 5
Van der Waals Molecular Volume 481.63
Topological Polar Surface Area 20.23
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 1
logP 8.62
Molar Refractivity 133.32

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Created at
-
Updated at
19th Jul 2021