Structure Database (LMSD)
Common Name
avocadenyne acetate
Systematic Name
2,4-dihydroxy-12E-heptadecen-16-yn-1-yl-acetate
Synonyms
- 1-acetoxy-2,4-dihydroxy-heptadec-12-en-16-yne
LM ID
LMFA05000714
Formula
Exact Mass
Calculate m/z
324.23006
Sum Composition
Status
Curated
3D model of avocadenyne acetate
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Persea americana
(#3435)
Magnoliopsida
(#3398)
A targeted metabolomics approach to characterize acetogenin profiles in avocado fruit (Persea americana Mill.),
RSC Advances, 2015
RSC Advances, 2015
DOI:
10.1039/C5RA22854A
String Representations
InChiKey (Click to copy)
HTJYIZVFYOMKBE-VOTSOKGWSA-N
InChi (Click to copy)
InChI=1S/C19H32O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-18(21)15-19(22)16-23-17(2)20/h1,6-7,18-19,21-22H,4-5,8-16H2,2H3/b7-6+
SMILES (Click to copy)
C(#C)CC/C=C/CCCCCCCC(O)CC(O)COC(=O)C
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
23
Rings
0
Aromatic Rings
0
Rotatable Bonds
15
Van der Waals Molecular Volume
361.86
Topological Polar Surface Area
66.76
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
4
logP
4.22
Molar Refractivity
94.30
Admin
Created at
25th Jul 2019
Updated at
25th Jul 2019