Structure Database (LMSD)

Common Name
Deoxyelephantopin
Systematic Name
Synonyms
LM ID
LMPR0103090003
Formula
C19H20O6
Exact Mass
Calculate m/z
344.12599
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]
Germacrane sesquiterpenoids [PR010309]

String Representations

InChiKey (Click to copy)
JMUOPRSXUVOHFE-GZZMZBIISA-N
InChi (Click to copy)
InChI=1S/C19H20O6/c1-9(2)17(20)24-15-8-12-7-13(23-19(12)22)5-10(3)6-14-16(15)11(4)18(21)25-14/h6-7,13-16H,1,4-5,8H2,2-3H3/b10-6+/t13-,14-,15+,16+/m1/s1
SMILES (Click to copy)
O([C@H]1CC2C(=O)O[C@]([H])(CC(C)=C[C@@]3([H])OC(=O)C(=C)[C@]13[H])C=2)C(C(C)=C)=O

Other Databases

KEGG ID
C09388
CHEBI ID
4409
PubChem CID
6325056

Calculated Physicochemical Properties

Heavy Atoms 25
Rings 3
Aromatic Rings 0
Rotatable Bonds 3
Van der Waals Molecular Volume 334.44
Topological Polar Surface Area 83.04
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 6
logP 3.02
Molar Refractivity 89.69

Admin

Created at
-
Updated at
-