Structure Database (LMSD)

Common Name
1-Acetoxy-2-hydroxy-16-heptadecen-4-one
Systematic Name
2-hydroxy-4-oxoheptadec-16-en-1-yl acetate
Synonyms
LM ID
LMFA05000594
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)
MSSXBCMVFDVFJB-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/h3,19,22H,1,4-16H2,2H3
SMILES (Click to copy)
C=CCCCCCCCCCCCC(=O)CC(O)COC(C)=O

Other Databases

HMDB ID
HMDB0031006
CHEBI ID
169753
PubChem CID
56968446

Calculated Physicochemical Properties

Heavy Atoms 23
Rings 0
Aromatic Rings 0
Rotatable Bonds 17
Van der Waals Molecular Volume 364.50
Topological Polar Surface Area 63.60
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 4
logP 4.92
Molar Refractivity 94.25

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Created at
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Updated at
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