Structure Database (LMSD)
Systematic Name
(22E,24R)-4α,5α-epoxyergosta-9α,14α-dihydroxy-7,22-diene-3,6-dione
Synonyms
LM ID
LMST01031281
Formula
Exact Mass
Calculate m/z
456.287575
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
Main
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
HCSBCEPFNYJQNT-QLBKBZSBSA-N
InChi (Click to copy)
InChI=1S/C28H40O5/c1-16(2)17(3)7-8-18(4)19-9-12-26(31)21-15-22(30)28-23(33-28)20(29)10-11-25(28,6)27(21,32)14-13-24(19,26)5/h7-8,15-19,23,31-32H,9-14H2,1-6H3/b8-7+/t17-,18+,19+,23+,24+,25+,26+,27+,28+/m0/s1
SMILES (Click to copy)
C12=CC(=O)[C@@]34O[C@@H]3C(=O)CC[C@]4(C)[C@@]1(O)CC[C@]1(C)[C@@]([H])([C@@](C)([H])/C=C/[C@H](C)C(C)C)CC[C@@]21O
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Lasiodiplodia pseudotheobromae
(#466954)
Dothideomycetes
(#147541)
Four undescribed ergostane-type steroids from Lasiodiplodia pseudotheobromae and their neuroprotective activity.,
Phytochemistry, 2022
Phytochemistry, 2022
Pubmed ID:
35643122
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
33
Rings
5
Aromatic Rings
Rotatable Bonds
4
Van der Waals Molecular Volume
464.55
Topological Polar Surface Area
87.13
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
5
logP
5.30
Molar Refractivity
127.36
Admin
Created at
7th Jul 2022
Updated at
7th Jul 2022