Structure Database (LMSD)

Common Name
2E,decenoylcarnitine
Systematic Name
3-[(2E-decenoyloxy]-4-(trimethylazaniumyl)butanoate
Synonyms
LM ID
LMFA07070134
Formula
Exact Mass
Calculate m/z
313.225309
Sum Composition
Status
Active (generated by computational methods)

Main

Classification

String Representations

InChiKey (Click to copy)
MITAQTMTDSXVQD-AYJWMTRPSA-N
InChi (Click to copy)
InChI=1S/C17H31NO4/c1-5-6-7-8-9-10-11-12-17(21)22-15(13-16(19)20)14-18(2,3)4/h11-12,15H,5-10,13-14H2,1-4H3/b12-11+/t15-/m1/s1
SMILES (Click to copy)
O=C(/C=C/CCCCCCC)O[C@](CC([O-])=O)(C[N+](C)(C)C)[H]

References

Other Databases

PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 22
Rings
Aromatic Rings
Rotatable Bonds 13
Van der Waals Molecular Volume 340.90
Topological Polar Surface Area 66.43
Hydrogen Bond Donors
Hydrogen Bond Acceptors 5
logP 2.23
Molar Refractivity 86.61

Reactions

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Reactions graph legend

Admin

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