Structure Database (LMSD)
Systematic Name
1α,2α:4α,5α-diepoxy-3α,6β-dihydroxy-ergosta-7,24(28)-dien-6-one-21-oic acid
Synonyms
LM ID
LMST01031343
Formula
Exact Mass
Calculate m/z
472.28249
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)
BCIFEPPRUZWALS-USNMZFBKSA-N
InChi (Click to copy)
InChI=1S/C28H40O6/c1-13(2)14(3)6-7-15(25(31)32)17-8-9-18-16-12-20(29)28-23(34-28)21(30)22-24(33-22)27(28,5)19(16)10-11-26(17,18)4/h12-13,15,17-24,29-30H,3,6-11H2,1-2,4-5H3,(H,31,32)/t15-,17-,18+,19?,20-,21-,22+,23-,24+,26-,27+,28-/m1/s1
SMILES (Click to copy)
[C@H]12O[C@H]1[C@@H](O)[C@H]1O[C@@]31[C@H](O)C=C1[C@]4([H])CC[C@]([H])([C@H](C(=O)O)CCC(=C)C(C)C)[C@@]4(C)CCC1[C@@]23C
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Talaromyces adpressus
(#1974180)
Eurotiomycetes
(#147545)
Cytotoxic Ergosteroids from a Strain of the Fungus Talaromyces adpressus.,
J Nat Prod, 2023
J Nat Prod, 2023
Pubmed ID:
37676247
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
34
Rings
6
Aromatic Rings
Rotatable Bonds
6
Van der Waals Molecular Volume
463.62
Topological Polar Surface Area
102.82
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
6
logP
5.43
Molar Refractivity
128.92
Admin
Created at
10th Nov 2023
Updated at
10th Nov 2023