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Human Metabolome Database Version 3.5

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Showing metabocard for Pimelylcarnitine (HMDB13328)

Record Information
Version 3.5
Creation Date 2010-02-22 03:39:32 -0700
Update Date 2013-02-08 17:30:04 -0700
HMDB ID HMDB13328
Secondary Accession Numbers None
Metabolite Identification
Common Name Pimelylcarnitine
Description Not Available
Structure Thumb
Download: MOL | SDF | SMILES | InChI
Display: 2D Structure | 3D Structure
Synonyms
  1. Heptanedioylcarnitine
  2. Pimelyl-L-carnitine
Chemical Formula C14H25NO6
Average Molecular Weight 303.3514
Monoisotopic Molecular Weight 303.168187537
IUPAC Name (4S)-4-[(6-carboxyhexanoyl)oxy]-4-(trimethylazaniumyl)butanoate
Traditional IUPAC Name (4S)-4-[(6-carboxyhexanoyl)oxy]-4-(trimethylaminio)butanoate
CAS Registry Number Not Available
SMILES C[N+](C)(C)[C@H](CCC([O-])=O)OC(=O)CCCCCC(O)=O
InChI Identifier InChI=1S/C14H25NO6/c1-15(2,3)11(9-10-13(18)19)21-14(20)8-6-4-5-7-12(16)17/h11H,4-10H2,1-3H3,(H-,16,17,18,19)/t11-/m0/s1
InChI Key AUWRHMAICBSXMC-NSHDSACASA-N
Chemical Taxonomy
Kingdom Organic Compounds
Super Class Organic Acids and Derivatives
Class Carboxylic Acids and Derivatives
Sub Class Tricarboxylic Acids and Derivatives
Other Descriptors
  • Aliphatic Acyclic Compounds
  • Amino Fatty Acids
  • Organic Compounds
Substituents
  • Carboxylic Acid
  • Carboxylic Acid Ester
  • Carboxylic Acid Salt
  • Quaternary Ammonium Salt
Direct Parent Tricarboxylic Acids and Derivatives
Ontology
Status Detected and Quantified
Origin
  • Endogenous
Biofunction Not Available
Application Not Available
Cellular locations Not Available
Physical Properties
State Solid
Experimental Properties
Property Value Reference
Melting Point Not Available Not Available
Boiling Point Not Available Not Available
Water Solubility Not Available Not Available
LogP Not Available Not Available
Predicted Properties
Property Value Source
Water Solubility 0.019 g/L ALOGPS
LogP -0.84 ALOGPS
LogP -3 ChemAxon
LogS -4.26 ALOGPS
pKa (strongest acidic) 3.53 ChemAxon
pKa (strongest basic) -7.2 ChemAxon
Hydrogen Acceptor Count 5 ChemAxon
Hydrogen Donor Count 1 ChemAxon
Polar Surface Area 103.73 A2 ChemAxon
Rotatable Bond Count 12 ChemAxon
Refractivity 97.27 ChemAxon
Polarizability 32.2 ChemAxon
Formal Charge 0 ChemAxon
Physiological Charge -1 ChemAxon
Spectra
Not Available
Biological Properties
Cellular Locations Not Available
Biofluid Locations
  • Blood
  • Urine
Tissue Location Not Available
Pathways Not Available
Normal Concentrations
Biofluid Status Value Age Sex Condition Comments
Blood Expected and not Quantified
Not Applicable Not Available Not Available Normal Inferred from detection in urine
Urine Detected and Quantified
Article_icon
0.03 (0.01-0.11) umol/mmol creatinine Adult (>18 years old) Both Normal by DF MS/MS (Biocrates kit)
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease References None
Associated OMIM IDs None
DrugBank ID Not Available
Phenol Explorer Compound ID Not Available
Phenol Explorer Metabolite ID Not Available
FoodDB ID FDB021866
KNApSAcK ID Not Available
Chemspider ID Not Available
KEGG Compound ID Not Available
BioCyc ID Not Available
BiGG ID Not Available
Wikipedia Link Not Available
NuGOwiki Link HMDB13328 Link_out
Metagene Link HMDB13328 Link_out
METLIN ID Not Available
PubChem Compound 53481675 Link_out
PDB ID Not Available
ChEBI ID Not Available
References
Synthesis Reference Not Available
Material Safety Data Sheet (MSDS) Not Available
General References Not Available