Structure Database (LMSD)

Common Name
3S-hydroxyoctanoylcarnitine
Systematic Name
3S-{[-3-hydroxyoctanoyl]oxy}-4-(trimethylazaniumyl)butanoate
Synonyms
LM ID
LMFA07070133
Formula
C15H29NO5
Exact Mass
Calculate m/z
303.204574
Sum Composition
CAR 8:0;O
Status
Active (generated by computational methods)
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty esters [FA07]
Fatty acyl carnitines [FA0707]
Fatty Acids and Conjugates [FA01]
Unsaturated fatty acids [FA0103]
Hydroxy fatty acids [FA0105]

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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Reactions graph legend

String Representations

InChiKey (Click to copy)
LUBMSOHGUAAXAM-QWHCGFSZSA-N
InChi (Click to copy)
InChI=1S/C15H29NO5/c1-5-6-7-8-12(17)9-15(20)21-13(10-14(18)19)11-16(2,3)4/h12-13,17H,5-11H2,1-4H3/t12-,13+/m0/s1
SMILES (Click to copy)
O=C(C[C@@H](O)CCCCC)O[C@](CC([O-])=O)(C[N+](C)(C)C)[H]

Other Databases

PubChem CID
171117756

Calculated Physicochemical Properties

Heavy Atoms 21
Rings
Aromatic Rings
Rotatable Bonds 12
Van der Waals Molecular Volume 317.73
Topological Polar Surface Area 86.66
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 6
logP 0.93
Molar Refractivity 79.37

Admin

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