Structure Database (LMSD)
Systematic Name
3β, 4β, 20S-trihydroxyergosta-5, 24(28)-dien-16-one
Synonyms
LM ID
LMST01031215
Formula
Exact Mass
Calculate m/z
444.32396
Sum Composition
Status
Active
3D model of
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
Category
Main Class
Sub Class
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Heynea trijuga
(#1495524)
Magnoliopsida
(#3398)
A new ergostane derivative from the leaves of Heynea trijuga Roxburgh.,
Nat Prod Res, 2021
Nat Prod Res, 2021
Pubmed ID:
31951483
String Representations
InChiKey (Click to copy)
DXJRFNXCCPPILW-ZQJDNUGXSA-N
InChi (Click to copy)
InChI=1S/C28H44O4/c1-16(2)17(3)9-14-28(6,32)25-23(30)15-21-18-7-8-20-24(31)22(29)11-13-26(20,4)19(18)10-12-27(21,25)5/h8,16,18-19,21-22,24-25,29,31-32H,3,7,9-15H2,1-2,4-6H3/t18-,19+,21+,22+,24-,25+,26-,27+,28+/m1/s1
SMILES (Click to copy)
C1C[C@H](O)[C@H](O)C2=CC[C@@]3([H])[C@]4([H])CC(=O)[C@]([H])([C@@](C)(O)CCC(=C)C(C)C)[C@@]4(C)CC[C@]3([H])[C@@]12C
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
32
Rings
4
Aromatic Rings
Rotatable Bonds
5
Van der Waals Molecular Volume
470.76
Topological Polar Surface Area
77.76
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
4
logP
5.68
Molar Refractivity
128.35
Admin
Created at
15th Oct 2021
Updated at
15th Oct 2021