Structure Database (LMSD)

H H HO H H
Systematic Name
4α,14α-dimethyl-24-methylene-cholest-9(11)-en-3β-ol
Synonyms
LM ID
LMST01030106
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)
FPGXQODNUNHTTC-OTTZFBRQSA-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/h14,19,21-24,26-27,31H,3,9-13,15-18H2,1-2,4-8H3/t21-,22+,23-,24+,26-,27+,28+,29-,30+/m1/s1
SMILES (Click to copy)
C1[C@]2(C)C3=CC[C@]4(C)[C@@]([H])([C@]([H])(C)CCC(=C)C(C)C)CC[C@@]4(C)[C@]3([H])CC[C@@]2([H])[C@H](C)[C@@H](O)C1

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Phaseolus vulgaris (#3885)
Magnoliopsida (#3398)
25-Methylgramisterol and other 4α-methylsterols from Phaseolus vulgaris seeds,
Phytochemistry, 1989

Other Databases

LIPIDBANK ID
SST9109
PubChem CID
5283648

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 8.48
Molar Refractivity 133.25

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Created at
-
Updated at
16th Jan 2024