Structure Database (LMSD)

O O HO + N O O _ O
Common Name
Glutarylcarnitine
Systematic Name
(3S)-3-[(4-carboxybutanoyl)oxy]-4-(trimethylazaniumyl)butanoate
Synonyms
LM ID
LMFA07070066
Formula
C12H21NO6
Exact Mass
Calculate m/z
275.136889
Sum Composition
CAR 5:1;O2
Status
Active
Show lipids differing only in stereochemistry/bond geometry
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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)
NXJAXUYOQLTISD-VIFPVBQESA-N
InChi (Click to copy)
InChI=1S/C12H21NO6/c1-13(2,3)8-9(7-11(16)17)19-12(18)6-4-5-10(14)15/h9H,4-8H2,1-3H3,(H-,14,15,16,17)/t9-/m0/s1
SMILES (Click to copy)
[C@H](C[N+](C)(C)C)(OC(=O)CCCC(=O)O)CC(=O)[O-]

References

Other Databases

HMDB ID
HMDB13130
CHEBI ID
165628
PubChem CID
53481622

Calculated Physicochemical Properties

Heavy Atoms 19
Rings 0
Aromatic Rings 0
Rotatable Bonds 10
Van der Waals Molecular Volume 271.98
Topological Polar Surface Area 103.73
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 7
logP -0.43
Molar Refractivity 65.58

Reactions

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Reactions graph legend

Admin

Created at
-
Updated at
25th Apr 2022