Structure Database (LMSD)

Common Name
(7Z)-3S-hydroxyhexadecenoylcarnitine
Systematic Name
3S-{[(7Z)-3-hydroxyhexadec-7-enoyl]oxy}-4-(trimethylazaniumyl)butanoate
Synonyms
LM ID
LMFA07070128
Formula
Exact Mass
Calculate m/z
413.314124
Sum Composition
Status
Active (generated by computational methods)

Main

Classification

String Representations

InChiKey (Click to copy)
WMKAHKFWYPTRKM-CQQGQAHKSA-N
InChi (Click to copy)
InChI=1S/C23H43NO5/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/h12-13,20-21,25H,5-11,14-19H2,1-4H3/b13-12-/t20-,21+/m0/s1
SMILES (Click to copy)
O=C(C[C@@H](O)CCC/C=C\CCCCCCCC)O[C@](CC([O-])=O)(C[N+](C)(C)C)[H]

References

Other Databases

PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 29
Rings
Aromatic Rings
Rotatable Bonds 19
Van der Waals Molecular Volume 453.49
Topological Polar Surface Area 86.66
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 6
logP 3.83
Molar Refractivity 116.21

Reactions

Filter by species:
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.
Click on an edge to display the reaction(s).
Reactions graph legend

Admin

Created at
24th Nov 2023
Updated at
24th Nov 2023