Structure Database (LMSD)

Common Name
Exodeconolide E
Systematic Name
16α-acetoxy-7α-hydroxy-24,25-epoxy-1-oxowitha-2,5-dien-26,22-olide
Synonyms
LM ID
LMST01160022
Formula
C30H40O7
Exact Mass
Calculate m/z
512.277405
Sum Composition
ST 30:7;O7
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)
XSCVNOMBPPHGJM-UKNYXUSTSA-N
InChi (Click to copy)
InChI=1S/C30H40O7/c1-15(22-14-28(4)30(6,37-28)26(34)36-22)25-21(35-16(2)31)13-19-24-18(10-11-27(19,25)3)29(5)17(12-20(24)32)8-7-9-23(29)33/h7,9,12,15,18-22,24-25,32H,8,10-11,13-14H2,1-6H3/t15-,18+,19+,20-,21-,22-,24-,25+,27+,28+,29+,30-/m1/s1
SMILES (Click to copy)
[C@]12([C@H](O)C=C3CC=CC(=O)[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@]([H])([C@@](C)([H])[C@H]3C[C@@]4(O[C@]4(C)C(=O)O3)C)[C@H](OC(=O)C)C[C@@]21[H])[H]

Other Databases

PubChem CID
171120157

Calculated Physicochemical Properties

Heavy Atoms 37
Rings 6
Aromatic Rings 0
Rotatable Bonds 4
Van der Waals Molecular Volume 501.73
Topological Polar Surface Area 104.50
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 7
logP 5.35
Molar Refractivity 136.55

Admin

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