Structure Database (LMSD)

Common Name
(-)-Picrotoxinin
Systematic Name
Synonyms
LM ID
LMPR0103540001
Formula
C15H16O6
Exact Mass
Calculate m/z
292.09469
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Level 4 Class
Prenol Lipids [PR]
Isoprenoids [PR01]
C15 isoprenoids (sesquiterpenes) [PR0103]
Picrotoxane sesquiterpenoids [PR010354]

String Representations

InChiKey (Click to copy)
PIMZUZSSNYHVCU-YKWPQBAZSA-N
InChi (Click to copy)
InChI=1S/C15H16O6/c1-5(2)7-8-11(16)19-9(7)10-13(3)14(8,18)4-6-15(13,21-6)12(17)20-10/h6-10,18H,1,4H2,2-3H3/t6-,7+,8-,9-,10-,13-,14-,15+/m1/s1
SMILES (Click to copy)
[C@@]12(C)[C@@]34C(=O)O[C@@H]1[C@@H]1OC(=O)[C@@H]([C@@H]1C(=C)C)[C@]2(O)C[C@H]3O4

Other Databases

KEGG ID
C09529
CHEBI ID
8206
PubChem CID
442292
PDB ID
RI5
GuidePharm ID
2291

Calculated Physicochemical Properties

Heavy Atoms 21
Rings 5
Aromatic Rings 0
Rotatable Bonds 1
Van der Waals Molecular Volume 251.08
Topological Polar Surface Area 89.50
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 6
logP 1.37
Molar Refractivity 69.39

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Updated at
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