Structure Database (LMSD)
Common Name
3S-hydroxyhexadecanoylcarnitine
Systematic Name
3S-{[-3-hydroxyhexadecanoyl]oxy}-4-(trimethylazaniumyl)butanoate
Synonyms
LM ID
LMFA07070131
Formula
Exact Mass
Calculate m/z
415.329774
Sum Composition
Status
Active (generated by computational methods)
3D model of 3S-hydroxyhexadecanoylcarnitine
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
Reactions
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Reactions are shown if the E.C. number of the enzyme catalysing it is annotated in the UniProt database for a species belonging to the selected taxonomic class.
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String Representations
InChiKey (Click to copy)
XKAZIAFZAQAHHG-LEWJYISDSA-N
InChi (Click to copy)
InChI=1S/C23H45NO5/c1-5-6-7-8-9-10-11-12-13-14-15-16-20(25)17-23(28)29-21(18-22(26)27)19-24(2,3)4/h20-21,25H,5-19H2,1-4H3/t20-,21+/m0/s1
SMILES (Click to copy)
O=C(C[C@@H](O)CCCCCCCCCCCCC)O[C@](CC([O-])=O)(C[N+](C)(C)C)[H]
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
29
Rings
Aromatic Rings
Rotatable Bonds
20
Van der Waals Molecular Volume
456.13
Topological Polar Surface Area
86.66
Hydrogen Bond Donors
1
Hydrogen Bond Acceptors
6
logP
4.05
Molar Refractivity
116.31
Admin
Created at
24th Nov 2023
Updated at
24th Nov 2023