Structure Database (LMSD)
Common Name
25-hydroxy-ergosta-4,6,8(14),22E-tetraen-3-one
Systematic Name
25-hydroxy-ergosta-4,6,8(14),22E-tetraen-3-one
Synonyms
LM ID
LMST01031177
Formula
Exact Mass
Calculate m/z
408.30283
Sum Composition
Status
Active
3D model of 25-hydroxy-ergosta-4,6,8(14),22E-tetraen-3-one
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)
UDQKCPDBYOLCPB-ACLCJKEDSA-N
InChi (Click to copy)
InChI=1S/C28H40O2/c1-18(7-8-19(2)26(3,4)30)23-11-12-24-22-10-9-20-17-21(29)13-15-27(20,5)25(22)14-16-28(23,24)6/h7-10,17-19,23,25,30H,11-16H2,1-6H3/b8-7+/t18-,19?,23-,25+,27+,28-/m1/s1
SMILES (Click to copy)
C1[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@]([H])([C@]([H])(C)/C=C/C(C)C(C)(O)C)CCC4=C3C=CC2=CC(=O)C1
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Triangularia longicaudata
(#2587414)
Sordariomycetes
(#147550)
Six immunosuppressive features from an ascomycete, Zopfiella longicaudata, found in a screening study monitored by immunomodulatory activity.,
Chem Pharm Bull (Tokyo), 2004
Chem Pharm Bull (Tokyo), 2004
Pubmed ID:
15305003
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
30
Rings
4
Aromatic Rings
0
Rotatable Bonds
4
Van der Waals Molecular Volume
447.90
Topological Polar Surface Area
37.30
Hydrogen Bond Donors
1
Hydrogen Bond Acceptors
2
logP
6.86
Molar Refractivity
124.43
Admin
Created at
19th Apr 2021
Updated at
19th Apr 2021