Structure Database (LMSD)

Common Name
Obtusifoliol
Systematic Name
4α,14α-dimethyl-24-methylene-cholest-8-en-3β-ol
Synonyms
LM ID
LMST01030101
Status
Active
Exact Mass
Calculate m/z
426.386165
Formula
Abbrev


Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

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

Other Databases

KEGG ID
CHEBI ID
LIPIDBANK ID
PubChem CID

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