Structure Database (LMSD)

H H HO H
Common Name
4alpha,14alpha-Dimethyl-5alpha-Ergesta-7,9(11),24(28)-trien-3beta-ol
Systematic Name
4α,14α-dimethyl-24-methylene-cholest-7,9(11)-dien-3β-ol
Synonyms
LM ID
LMST01030107
Formula
C30H48O
Exact Mass
Calculate m/z
424.370515
Sum Composition
ST 30:3;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)
MQQBTSOGCQNWAX-VSADUBDNSA-N
InChi (Click to copy)
InChI=1S/C30H48O/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/h12,14,19,21-24,27,31H,3,9-11,13,15-18H2,1-2,4-8H3/t21-,22+,23-,24+,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)C3=CC[C@@]2([H])[C@H](C)[C@@H](O)C1

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Gynostemma pentaphyllum (#182084)
Magnoliopsida (#3398)
4α,14α-Dimethyl-5α-ergosta-7,9(11),24(28)-trien-3β-ol from Phaseolus vulgaris and Gynostemma pentaphyllum,
Phytochemistry, 1990
Phaseolus vulgaris (#3885)
Magnoliopsida (#3398)
4α,14α-Dimethyl-5α-ergosta-7,9(11),24(28)-trien-3β-ol from Phaseolus vulgaris and Gynostemma pentaphyllum,
Phytochemistry, 1990

Other Databases

CHEBI ID
172989
LIPIDBANK ID
SST9110
PubChem CID
5283649

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 4
Aromatic Rings 0
Rotatable Bonds 5
Van der Waals Molecular Volume 478.99
Topological Polar Surface Area 20.23
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 1
logP 8.40
Molar Refractivity 133.23

Admin

Created at
-
Updated at
16th Jan 2024