Structure Database (LMSD)

Common Name
Avocadyne 1-acetate
Systematic Name
2,4-dihydroxyheptadec-16-yn-1-yl acetate
Synonyms
LM ID
LMFA05000644
Formula
C19H34O4
Exact Mass
Calculate m/z
326.24571
Sum Composition
FOH 19:3;O3
Status
Active
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)
JAKAZHIACKJNNB-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C19H34O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-18(21)15-19(22)16-23-17(2)20/h1,18-19,21-22H,4-16H2,2H3
SMILES (Click to copy)
C#CCCCCCCCCCCCC(O)CC(O)COC(C)=O

Other Databases

HMDB ID
HMDB0031048
CHEBI ID
168762
PubChem CID
3952079

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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