Structure Database (LMSD)
Common Name
Ergosta-4,6,8(14),22E-tetraen-3-one
Systematic Name
Ergosta-4,6,8(14),22E-tetraen-3-one
Synonyms
No other lipid differing only in stereochemistry/bond geometry found
3D model of 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
Classification
Category
Main Class
Sub Class
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
String Representations
InChiKey (Click to copy)
OIMXTYUHMBQQJM-TWUMTVRRSA-N
InChi (Click to copy)
InChI=1S/C28H40O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-10,17-20,24,26H,11-16H2,1-6H3/b8-7+/t19?,20-,24-,26+,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)C)CCC4=C3C=CC2=CC(=O)C1
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
29
Rings
4
Aromatic Rings
0
Rotatable Bonds
4
Van der Waals Molecular Volume
439.11
Topological Polar Surface Area
17.07
Hydrogen Bond Donors
0
Hydrogen Bond Acceptors
1
logP
7.46
Molar Refractivity
122.46
Admin
Created at
19th Apr 2021
Updated at
19th Apr 2021