Structure Database (LMSD)
Common Name
Byrsonic acid
Systematic Name
3R,7R-diacetoxy-docosanoic acid
Synonyms
LM ID
LMFA01050424
Formula
Exact Mass
Calculate m/z
456.34509
Sum Composition
Status
Active
No other lipid differing only in stereochemistry/bond geometry found
3D model of Byrsonic acid
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
Byrsonima intermedia
(#1801580)
Magnoliopsida
(#3398)
Byrsonic acid--the clue to floral mimicry involving oil-producing flowers and oil-collecting bees.,
J Chem Ecol, 2007
J Chem Ecol, 2007
Pubmed ID:
17530390
String Representations
InChiKey (Click to copy)
ZHSKWVYVCJTAJW-JWQCQUIFSA-N
InChi (Click to copy)
InChI=1S/C26H48O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-18-24(31-22(2)27)19-17-20-25(21-26(29)30)32-23(3)28/h24-25H,4-21H2,1-3H3,(H,29,30)/t24-,25-/m1/s1
SMILES (Click to copy)
C(C[C@H](OC(=O)C)CCC[C@H](OC(=O)C)CCCCCCCCCCCCCCC)(=O)O
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
32
Rings
0
Aromatic Rings
0
Rotatable Bonds
24
Van der Waals Molecular Volume
503.18
Topological Polar Surface Area
89.90
Hydrogen Bond Donors
1
Hydrogen Bond Acceptors
6
logP
7.55
Molar Refractivity
128.55
Admin
Created at
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Updated at
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