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Showing metabocard for undec-3-enoic acid (HMDB0340603)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2022-07-09 00:26:32 UTC
Update Date2022-07-09 00:26:32 UTC
HMDB IDHMDB0340603
Secondary Accession NumbersNone
Metabolite Identification
Common Nameundec-3-enoic acid
Descriptionundec-3-enoic acid, also known as 3-undecenoate, belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms. Based on a literature review a significant number of articles have been published on undec-3-enoic acid.
Structure
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MOLSDFPDBSMILESInChI

MOL for HMDB0340603 (undec-3-enoic acid)


  Mrv1652304102100432D          

 13 12  0  0  0  0            999 V2000
   -1.8118    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0974    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0974    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3829    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3316    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  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
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  4  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
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3D MOL for HMDB0340603 (undec-3-enoic acid)

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3D SDF for HMDB0340603 (undec-3-enoic acid)

  Mrv1652304102100432D          

 13 12  0  0  0  0            999 V2000
   -1.8118    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0974    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0974    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3829    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3316    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  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
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  4  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0340603

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCC=CCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H20O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h8-9H,2-7,10H2,1H3,(H,12,13)

> <INCHI_KEY>
OQDNPLAISLNBNS-UHFFFAOYSA-N

> <FORMULA>
C11H20O2

> <MOLECULAR_WEIGHT>
184.279

> <EXACT_MASS>
184.146329884

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
23.0617764461812

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
undec-3-enoic acid

> <ALOGPS_LOGP>
4.39

> <JCHEM_LOGP>
3.671817796

> <ALOGPS_LOGS>
-3.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.827479020877875

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
55.19519999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.06e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
undec-3-enoic acid

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for HMDB0340603 (undec-3-enoic acid)
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PDB for HMDB0340603 (undec-3-enoic acid)
HEADER    PROTEIN                                 10-APR-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-APR-21         0                                  
HETATM    1  O   UNK     0      -3.382   2.667   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -2.048   3.437   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -2.048   4.977   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -0.715   2.667   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.619   3.437   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.953   2.667   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.286   3.437   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.287   2.667   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.621   3.437   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.955   2.667   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      11.288   3.437   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   24    0
END

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3D PDB for HMDB0340603 (undec-3-enoic acid)
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SMILES for HMDB0340603 (undec-3-enoic acid)
CCCCCCCC=CCC(O)=O
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INCHI for HMDB0340603 (undec-3-enoic acid)
InChI=1S/C11H20O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h8-9H,2-7,10H2,1H3,(H,12,13)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Undec-3-enoateGenerator
3-UndecenoateHMDB
Chemical FormulaC11H20O2
Average Molecular Weight184.279
Monoisotopic Molecular Weight184.146329884
IUPAC Nameundec-3-enoic acid
Traditional Nameundec-3-enoic acid
CAS Registry NumberNot Available
SMILES
CCCCCCCC=CCC(O)=O
InChI Identifier
InChI=1S/C11H20O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h8-9H,2-7,10H2,1H3,(H,12,13)
InChI KeyOQDNPLAISLNBNS-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassFatty Acyls  
Sub ClassFatty acids and conjugates  
Direct ParentMedium-chain fatty acids  
Alternative Parents
Substituents
  • Medium-chain fatty acid
    • 

  • Unsaturated fatty acid
    • 

  • Straight chain fatty acid
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Carboxylic acid
    • 

  • Carboxylic acid derivative
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Carbonyl group
    • 

  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
DispositionNot Available
ProcessNot Available
RoleNot 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
logP4.39ALOGPS
logP3.67ChemAxon
logS-3.8ALOGPS
pKa (Strongest Acidic)4.83ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity55.2 m³·mol⁻¹ChemAxon
Polarizability23.06 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties
Predicted Retention Times 
Not Available
Predicted Kovats Retention Indices
Not Available
Spectra
GC-MS Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - undec-3-enoic acid GC-MS (TMS_1_1) - 70eV, PositiveNot Available2022-08-08Wishart LabView Spectrum
MS/MS Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - undec-3-enoic acid  10V, Positive-QTOFNot Available2022-08-09Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - undec-3-enoic acid  20V, Positive-QTOFNot Available2022-08-09Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - undec-3-enoic acid  40V, Positive-QTOFNot Available2022-08-09Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - undec-3-enoic acid  10V, Negative-QTOFNot Available2022-08-09Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - undec-3-enoic acid  20V, Negative-QTOFNot Available2022-08-09Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - undec-3-enoic acid  40V, Negative-QTOFNot Available2022-08-09Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID21237813  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkUndecylenic acid  
METLIN IDNot Available
PubChem Compound53439559  
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 ReferencesNot Available