Structure Database (LMSD)

Common Name
Ascorbyl stearate
Systematic Name
2-(3,4-dihydroxy-5-oxo-2,5-dihydrofuran-2-yl)-2-hydroxyethyl octadecanoate
Synonyms
LM ID
LMFA07010789
Formula
C24H42O7
Exact Mass
Calculate m/z
442.293055
Sum Composition
WE 24:3;O5
Status
Active
Show lipids differing only in stereochemistry/bond geometry

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)
LITUBCVUXPBCGA-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C24H42O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(26)30-18-19(25)23-21(27)22(28)24(29)31-23/h19,23,25,27-28H,2-18H2,1H3
SMILES (Click to copy)
O(C(=O)CCCCCCCCCCCCCCCCC)CC(C1C(=C(O)C(=O)O1)O)O

Other Databases

HMDB ID
HMDB0038242
PubChem CID
54676866

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 1
Aromatic Rings 0
Rotatable Bonds 20
Van der Waals Molecular Volume 465.01
Topological Polar Surface Area 115.36
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 7
logP 6.26
Molar Refractivity 120.19

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Created at
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Updated at
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