Structure Database (LMSD)

Common Name
Avocadene 1-acetate
Systematic Name
2,4-dihydroxyheptadec-16-en-1-yl acetate
Synonyms
LM ID
LMFA05000640
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]

String Representations

InChiKey (Click to copy)
NLBYRERHXBTBBR-UHFFFAOYSA-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
SMILES (Click to copy)
C=CCCCCCCCCCCCC(O)CC(O)COC(C)=O

Other Databases

HMDB ID
HMDB0031043
CHEBI ID
138785
PubChem CID
3624980

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

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Created at
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Updated at
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