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)

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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Reactions graph legend

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