Structure Database (LMSD)
Common Name
O-(17-carboxyheptadecanoyl)carnitine
Systematic Name
3-[(17-carboxyheptadecanoyl)oxy]-4-(trimethylazaniumyl)butanoate
Synonyms
- 17-carboxyheptadecanoylcarnitine
- 3-[(17-carboxyheptadecanoyl)oxy]-4-(trimethylammonio)butanoate
LM ID
LMFA07070085
Formula
Exact Mass
Calculate m/z
457.340339
Sum Composition
Status
Active
3D model of O-(17-carboxyheptadecanoyl)carnitine
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
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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String Representations
InChiKey (Click to copy)
ULCCGBCYWCYNIC-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C25H47NO6/c1-26(2,3)21-22(20-24(29)30)32-25(31)19-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-23(27)28/h22H,4-21H2,1-3H3,(H-,27,28,29,30)
SMILES (Click to copy)
O(C(CCCCCCCCCCCCCCCCC(=O)O)=O)C(CC(=O)[O-])C[N+](C)(C)C
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
32
Rings
0
Aromatic Rings
0
Rotatable Bonds
23
Van der Waals Molecular Volume
496.88
Topological Polar Surface Area
103.73
Hydrogen Bond Donors
1
Hydrogen Bond Acceptors
7
logP
4.64
Molar Refractivity
125.60
Admin
Created at
-
Updated at
25th Apr 2022