Structure Database (LMSD)

Common Name
3beta,4beta-dihydroxyergosta-24(28)-en-23-one
Systematic Name
3β,4β-dihydroxyergosta-24(28)-en-23-one
Synonyms
LM ID
LMST01031162
Formula
C28H44O3
Exact Mass
Calculate m/z
428.329045
Sum Composition
ST 28:3;O3
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

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
Dysoxylum binectariferum (#693285)
Magnoliopsida (#3398)
Cytotoxic steroids from the leaves of Dysoxylum binectariferum.,
Steroids, 2014
Pubmed ID: 24811265

String Representations

InChiKey (Click to copy)
GTJRAVUXOJWVKK-WOAJFAFRSA-N
InChi (Click to copy)
InChI=1S/C28H44O3/c1-16(2)18(4)25(30)15-17(3)20-9-10-21-19-7-8-23-26(31)24(29)12-14-28(23,6)22(19)11-13-27(20,21)5/h8,16-17,19-22,24,26,29,31H,4,7,9-15H2,1-3,5-6H3/t17-,19+,20-,21+,22+,24+,26-,27-,28-/m1/s1
SMILES (Click to copy)
[C@]12(CC=C3[C@@H](O)[C@@H](O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@]([H])([C@@](C)([H])CC(=O)C(=C)C(C)C)CC[C@@]21[H])[H]

Other Databases

PubChem CID
171119007

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 4
Aromatic Rings 0
Rotatable Bonds 5
Van der Waals Molecular Volume 461.97
Topological Polar Surface Area 57.53
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 3
logP 6.28
Molar Refractivity 126.38

Admin

Created at
25th Dec 2020
Updated at
25th Dec 2020