Structure Database (LMSD)

Common Name
avocadene acetate
Systematic Name
2S,4S-dihydroxy-16E-heptadecen-1-yl-acetate
Synonyms
  • 1-acetoxy-2S,4S-dihydroxy-heptadec-16E-en
LM ID
LMFA05000715
Formula
C19H36O4
Exact Mass
Calculate m/z
328.26136
Sum Composition
FOH 19:2;O3
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty alcohols [FA05]

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

String Representations

InChiKey (Click to copy)
NLBYRERHXBTBBR-OALUTQOASA-N
InChi (Click to copy)
InChI=1S/C19H36O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-18(21)15-19(22)16-23-17(2)20/h3,18-19,21-22H,1,4-16H2,2H3/t18-,19-/m0/s1
SMILES (Click to copy)
C(CCCCCCCCCCC[C@H](O)C[C@H](O)COC(=O)C)=C

Other Databases

PubChem CID
25107527

Calculated Physicochemical Properties

Heavy Atoms 23
Rings 0
Aromatic Rings 0
Rotatable Bonds 17
Van der Waals Molecular Volume 367.14
Topological Polar Surface Area 66.76
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 5.00
Molar Refractivity 95.76

Admin

Created at
25th Jul 2019
Updated at
25th Jul 2019