Structure Database (LMSD)

Common Name
Ascorbyl palmitate
Systematic Name
2-(3,4-dihydroxy-5-oxo-2,5-dihydrofuran-2-yl)-2-hydroxyethyl hexadecanoate
Synonyms
LM ID
LMFA07010788
Formula
C22H38O7
Exact Mass
Calculate m/z
414.261755
Sum Composition
WE 22:3;O5
Status
Active
Show lipids differing only in stereochemistry/bond geometry
View MassBank spectra

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty esters [FA07]
Wax monoesters [FA0701]
Fatty Acids and Conjugates [FA01]
Unsaturated fatty acids [FA0103]
Hydroxy fatty acids [FA0105]

String Representations

InChiKey (Click to copy)
QAQJMLQRFWZOBN-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C22H38O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(24)28-16-17(23)21-19(25)20(26)22(27)29-21/h17,21,23,25-26H,2-16H2,1H3
SMILES (Click to copy)
O(C(CCCCCCCCCCCCCCC)=O)CC(C1C(=C(O)C(=O)O1)O)O

Other Databases

HMDB ID
HMDB0039883
PubChem CID
54676825

Calculated Physicochemical Properties

Heavy Atoms 29
Rings 1
Aromatic Rings 0
Rotatable Bonds 18
Van der Waals Molecular Volume 430.41
Topological Polar Surface Area 115.36
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 7
logP 5.48
Molar Refractivity 110.96

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Created at
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Updated at
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