Structure Database (LMSD)

Common Name
Pentalinonsterol
Systematic Name
Cholest-4,20,24-trien-3-one
Synonyms
LM ID
LMST01010402
Formula
C27H40O
Exact Mass
Calculate m/z
380.307915
Sum Composition
ST 27:4;O
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Sterols [ST01]
Cholesterol and derivatives [ST0101]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Pentalinon andrieuxii (#1936448)
Magnoliopsida (#3398)
Sterols with antileishmanial activity isolated from the roots of Pentalinon andrieuxii.,
Phytochemistry, 2012
Pubmed ID: 22840389

String Representations

InChiKey (Click to copy)
JCMUAVNMHGMASN-HBEKHWMPSA-N
InChi (Click to copy)
InChI=1S/C27H40O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h7,17,22-25H,3,6,8-16H2,1-2,4-5H3/t22-,23+,24-,25-,26-,27+/m0/s1
SMILES (Click to copy)
C1[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@]([H])(C(=C)CC/C=C(\C)/C)CC[C@@]4([H])[C@]3([H])CCC2=CC(=O)C1

Other Databases

PubChem CID
71464743

Calculated Physicochemical Properties

Heavy Atoms 28
Rings 4
Aromatic Rings 0
Rotatable Bonds 4
Van der Waals Molecular Volume 424.45
Topological Polar Surface Area 17.07
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 1
logP 7.44
Molar Refractivity 118.01

Admin

Created at
27th Jul 2020
Updated at
3rd Jan 2024