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Showing metabocard for Heptenoylcarnitine (HMDB0341434)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2022-09-09 21:10:09 UTC
Update Date2022-09-22 18:35:15 UTC
HMDB IDHMDB0341434
Secondary Accession NumbersNone
Metabolite Identification
Common NameHeptenoylcarnitine
Description3-[(2E)-hept-2-enoyloxy]-4-(trimethylazaniumyl)butanoate belongs to the class of organic compounds known as acyl carnitines. These are organic compounds containing a fatty acid with the carboxylic acid attached to carnitine through an ester bond. Based on a literature review very few articles have been published on 3-[(2E)-hept-2-enoyloxy]-4-(trimethylazaniumyl)butanoate.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for HMDB0341434 (Heptenoylcarnitine)


  Mrv1652309092223482D          

 19 18  0  0  0  0            999 V2000
    2.0625    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    0.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914   -0.3316    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.3316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    2.5559    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914    2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3480    0.9059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6336    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6336    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0809    0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7954    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5099    0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5099    0.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2243   -0.3316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2243   -1.1566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  1 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  CHG  2   4  -1   7   1
M  END
Download

3D MOL for HMDB0341434 (Heptenoylcarnitine)

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3D SDF for HMDB0341434 (Heptenoylcarnitine)

  Mrv1652309092223482D          

 19 18  0  0  0  0            999 V2000
    2.0625    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    0.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914   -0.3316    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.3316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    2.5559    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914    2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3480    0.9059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6336    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6336    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0809    0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7954    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5099    0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5099    0.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2243   -0.3316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2243   -1.1566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  1 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  CHG  2   4  -1   7   1
M  END
> <DATABASE_ID>
HMDB0341434

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCC\C=C\C(=O)OC(CC([O-])=O)C[N+](C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C14H25NO4/c1-5-6-7-8-9-14(18)19-12(10-13(16)17)11-15(2,3)4/h8-9,12H,5-7,10-11H2,1-4H3/b9-8+

> <INCHI_KEY>
SINCLVXIUJMWSH-CMDGGOBGSA-N

> <FORMULA>
C14H25NO4

> <MOLECULAR_WEIGHT>
271.357

> <EXACT_MASS>
271.178358289

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
30.393134288301013

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(2E)-hept-2-enoyloxy]-4-(trimethylazaniumyl)butanoate

> <JCHEM_LOGP>
-1.7364133078050785

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.171784931901458

> <JCHEM_PKA_STRONGEST_BASIC>
-6.812938563966494

> <JCHEM_POLAR_SURFACE_AREA>
66.43

> <JCHEM_REFRACTIVITY>
96.761

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
3-[(2E)-hept-2-enoyloxy]-4-(trimethylammonio)butanoate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for HMDB0341434 (Heptenoylcarnitine)
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PDB for HMDB0341434 (Heptenoylcarnitine)
HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0       3.850   2.461   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.184   1.691   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.184   0.151   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       6.517  -0.619   0.000  0.00  0.00           O-1
HETATM    5  O   UNK     0       3.850  -0.619   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       3.850   4.001   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       5.184   4.771   0.000  0.00  0.00           N+1
HETATM    8  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.414   6.105   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.517   5.541   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       2.516   1.691   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       1.183   2.461   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       1.183   4.001   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -0.151   1.691   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.485   2.461   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.818   1.691   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.818   0.151   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.152  -0.619   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.152  -2.159   0.000  0.00  0.00           C+0
CONECT    1    2    6   11                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3                                                            
CONECT    6    1    7                                                       
CONECT    7    6    8    9   10                                             
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    7                                                            
CONECT   11    1   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18                                                            
MASTER        0    0    0    0    0    0    0    0   19    0   36    0
END

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3D PDB for HMDB0341434 (Heptenoylcarnitine)
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SMILES for HMDB0341434 (Heptenoylcarnitine)
CCCC\C=C\C(=O)OC(CC([O-])=O)C[N+](C)(C)C
Download
INCHI for HMDB0341434 (Heptenoylcarnitine)
InChI=1S/C14H25NO4/c1-5-6-7-8-9-14(18)19-12(10-13(16)17)11-15(2,3)4/h8-9,12H,5-7,10-11H2,1-4H3/b9-8+
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View in JSmolView Stereo Labels
Synonyms
ValueSource
3-[(2E)-Hept-2-enoyloxy]-4-(trimethylazaniumyl)butanoic acidGenerator
Chemical FormulaC14H25NO4
Average Molecular Weight271.357
Monoisotopic Molecular Weight271.178358289
IUPAC Name3-[(2E)-hept-2-enoyloxy]-4-(trimethylazaniumyl)butanoate
Traditional Name3-[(2E)-hept-2-enoyloxy]-4-(trimethylammonio)butanoate
CAS Registry NumberNot Available
SMILES
CCCC\C=C\C(=O)OC(CC([O-])=O)C[N+](C)(C)C
InChI Identifier
InChI=1S/C14H25NO4/c1-5-6-7-8-9-14(18)19-12(10-13(16)17)11-15(2,3)4/h8-9,12H,5-7,10-11H2,1-4H3/b9-8+
InChI KeySINCLVXIUJMWSH-CMDGGOBGSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as acyl carnitines. These are organic compounds containing a fatty acid with the carboxylic acid attached to carnitine through an ester bond.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassFatty Acyls  
Sub ClassFatty acid esters  
Direct ParentAcyl carnitines  
Alternative Parents
Substituents
  • Acyl-carnitine
    • 

  • Dicarboxylic acid or derivatives
    • 

  • Tetraalkylammonium salt
    • 

  • Alpha,beta-unsaturated carboxylic ester
    • 

  • Enoate ester
    • 

  • Quaternary ammonium salt
    • 

  • Carboxylic acid salt
    • 

  • Carboxylic acid ester
    • 

  • Carboxylic acid
    • 

  • Carboxylic acid derivative
    • 

  • Organic nitrogen compound
    • 

  • Organic oxygen compound
    • 

  • Organopnictogen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organic salt
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Carbonyl group
    • 

  • Amine
    • 

  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Not AvailableNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP-1.7ChemAxon
pKa (Strongest Acidic)4.17ChemAxon
pKa (Strongest Basic)-6.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area66.43 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity96.76 m³·mol⁻¹ChemAxon
Polarizability30.39 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties
Predicted Kovats Retention Indices
Not Available
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
    • 

  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedAdult (>18 years old)BothAsthma  details
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothAsthma  details
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound156962607  
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Meister I, Zhang P, Sinha A, Skold CM, Wheelock AM, Izumi T, Chaleckis R, Wheelock CE: High-Precision Automated Workflow for Urinary Untargeted Metabolomic Epidemiology. Anal Chem. 2021 Mar 30;93(12):5248-5258. doi: 10.1021/acs.analchem.1c00203. Epub  2021 Mar 19. [PubMed:33739820  ]