Structure Database (LMSD)

Common Name
Byrsonic acid
Systematic Name
3R,7R-diacetoxy-docosanoic acid
Synonyms
LM ID
LMFA01050424
Formula
C26H48O6
Exact Mass
Calculate m/z
456.34509
Sum Composition
FA 26:2;O4
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty Acids and Conjugates [FA01]
Hydroxy fatty acids [FA0105]

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
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

CHEBI ID
183612
PubChem CID
73242165

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

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Updated at
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