Structure Database (LMSD)

Common Name
Avocadene 2-acetate
Systematic Name
1,4-dihydroxyheptadec-16-en-2-yl acetate
Synonyms
LM ID
LMFA05000641
Formula
C19H36O4
Exact Mass
Calculate m/z
328.26136
Sum Composition
FOH 19:2;O3
Status
Curated
Show lipids differing only in stereochemistry/bond geometry
View NP-MRD ID(NMR) spectrum

Classification

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

String Representations

InChiKey (Click to copy)
LUIGTZGBXWZJAX-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C19H36O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-18(22)15-19(16-20)23-17(2)21/h3,18-20,22H,1,4-16H2,2H3
SMILES (Click to copy)
C=CCCCCCCCCCCCC(O)CC(CO)OC(C)=O

Other Databases

HMDB ID
HMDB0031044
CHEBI ID
168877
PubChem CID
45360032

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
-
Updated at
-