Structure Database (LMSD)

Common Name
Exodeconolide F
Systematic Name
14,15-dihydroxy-1-oxowitha-2,5,24-trien-26,22-olide
Synonyms
LM ID
LMST01160023
Formula
C28H38O5
Exact Mass
Calculate m/z
454.271925
Sum Composition
ST 28:6;O5
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Sterols [ST01]
Withanolides and derivatives [ST0116]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Exodeconus (#310459)
Magnoliopsida (#3398)
Withanolides from the genus Exodeconus (Solanaceae). Chemotaxonomical considerations.,
Steroids, 2020
Pubmed ID: 32712169

String Representations

InChiKey (Click to copy)
JPXKTHKROZWEPM-JWPPCCPWSA-N
InChi (Click to copy)
InChI=1S/C28H38O5/c1-15-13-22(33-25(31)16(15)2)17(3)21-14-24(30)28(32)20-10-9-18-7-6-8-23(29)27(18,5)19(20)11-12-26(21,28)4/h6,8-9,17,19-22,24,30,32H,7,10-14H2,1-5H3/t17?,19-,20+,21+,22?,24?,26+,27-,28?/m0/s1
SMILES (Click to copy)
[C@]12(CC=C3CC=CC(=O)[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@]([H])(C(C)C3CC(C)=C(C)C(=O)O3)CC(O)C21O)[H]

Other Databases

PubChem CID
171120158

Calculated Physicochemical Properties

Heavy Atoms 33
Rings 5
Aromatic Rings 0
Rotatable Bonds 2
Van der Waals Molecular Volume 461.91
Topological Polar Surface Area 85.90
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 5
logP 5.14
Molar Refractivity 126.53

Admin

Created at
27th Jul 2020
Updated at
27th Jul 2020