Structure Database (LMSD)

Common Name
Avocadyne 4-acetate
Systematic Name
1,2-dihydroxyheptadec-16-yn-4-yl acetate
Synonyms
LM ID
LMFA05000645
Formula
C19H34O4
Exact Mass
Calculate m/z
326.24571
Sum Composition
FOH 19:3;O3
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

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

String Representations

InChiKey (Click to copy)
FHGZOCAZNHYWAL-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C19H34O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-19(23-17(2)21)15-18(22)16-20/h1,18-20,22H,4-16H2,2H3
SMILES (Click to copy)
C#CCCCCCCCCCCCC(OC(C)=O)CC(O)CO

Other Databases

HMDB ID
HMDB0031049
CHEBI ID
171809
PubChem CID
45782986

Calculated Physicochemical Properties

Heavy Atoms 23
Rings 0
Aromatic Rings 0
Rotatable Bonds 16
Van der Waals Molecular Volume 364.50
Topological Polar Surface Area 66.76
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 4.44
Molar Refractivity 94.40

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Created at
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Updated at
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