Structure Database (LMSD)

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
426.386166
Sum Composition
ST 30:2;O
Status
Curated
Show lipids differing only in stereochemistry/bond geometry
View NP-MRD ID(NMR) spectrum

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
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

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

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