Structure Database (LMSD)

Common Name
hexadecanedioic acid mono-L-carnitine ester
Systematic Name
Synonyms
LM ID
LMFA07070007
Status
Active
Exact Mass
Calculate m/z
429.309039
Formula
C23H43NO6
Abbrev
CAR 16:1;O2
Show lipids differing only in stereochemistry/bond geometry
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MDLMOL SDF CSV TSV
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Main

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty esters [FA07]
Fatty acyl carnitines [FA0707]

String Representations

InChiKey (Click to copy)
UNHCPLSWMNPZTD-HXUWFJFHSA-N
InChi (Click to copy)
InChI=1S/C23H43NO6/c1-24(2,3)19-20(18-22(27)28)30-23(29)17-15-13-11-9-7-5-4-6-8-10-12-14-16-21(25)26/h20H,4-19H2,1-3H3,(H-,25,26,27,28)/t20-/m1/s1
SMILES (Click to copy)
O=C(O[C@](CC([O-])=O)(C[N+](C)(C)C)[H])CCCCCCCCCCCCCCC(O)=O

References

Other Databases

HMDB ID
HMDB00712
CHEBI ID
77237
PubChem CID
44256593

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 0
Aromatic Rings 0
Rotatable Bonds 21
Van der Waals Molecular Volume 462.28
Topological Polar Surface Area 103.73
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 7
logP 3.86
Molar Refractivity 116.37

Reactions

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Admin

Created at
-
Updated at
25th Apr 2022