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Showing metabocard for 2-Octynoic acid (HMDB0245278)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 22:21:59 UTC
Update Date2021-09-26 22:53:39 UTC
HMDB IDHMDB0245278
Secondary Accession NumbersNone
Metabolite Identification
Common Name2-Octynoic acid
Description2-Octynoic acid, also known as 2-octyn-1-Oate, 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 small amount of articles have been published on 2-Octynoic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-octynoic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-Octynoic acid is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0245278 (2-Octynoic acid)

  Mrv1652306031608452D          

 10  9  0  0  0  0            999 V2000
   -0.1914   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099   -1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5243   -1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099   -2.7770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  3  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10  8  1  0  0  0  0
M  END
Download

3D MOL for HMDB0245278 (2-Octynoic acid)

HMDB0245278
     RDKit          3D
2-Octynoic acid
 22 21  0  0  0  0  0  0  0  0999 V2000
   -2.6937    0.8012    1.2339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7501    0.5692   -0.2562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7190   -0.4961   -0.6522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3250   -0.0352   -0.2745 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6493   -1.1153   -0.6840 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0262   -0.7605   -0.3591 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1687   -0.4801   -0.0928 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5306   -0.1669    0.2203 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3676   -1.1012    0.2562 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9739    1.1172    0.4866 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1620   -0.0553    1.6984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7172    0.7977    1.6997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2452    1.7725    1.5050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5170    1.5266   -0.7445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7618    0.2040   -0.4972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9474   -1.4391   -0.1148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7761   -0.7115   -1.7336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2776    0.1925    0.8025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0968    0.8716   -0.8544 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4128   -2.0908   -0.2072 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5290   -1.2789   -1.7777 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3306    1.8783    0.3456 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  3  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  2 15  1  0
  3 16  1  0
  3 17  1  0
  4 18  1  0
  4 19  1  0
  5 20  1  0
  5 21  1  0
 10 22  1  0
M  END
Download

3D SDF for HMDB0245278 (2-Octynoic acid)

  Mrv1652306031608452D          

 10  9  0  0  0  0            999 V2000
   -0.1914   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099   -1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5243   -1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099   -2.7770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  3  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10  8  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0245278

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCC#CC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H12O2/c1-2-3-4-5-6-7-8(9)10/h2-5H2,1H3,(H,9,10)

> <INCHI_KEY>
BQDKCWCMDBMLEH-UHFFFAOYSA-N

> <FORMULA>
C8H12O2

> <MOLECULAR_WEIGHT>
140.182

> <EXACT_MASS>
140.083729626

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
16.208701301267897

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
oct-2-ynoic acid

> <ALOGPS_LOGP>
2.64

> <JCHEM_LOGP>
2.796674486333333

> <ALOGPS_LOGS>
-2.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.457320344020427

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
39.6888

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.96e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-octynoic acid

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0245278 (2-Octynoic acid)

HMDB0245278
     RDKit          3D
2-Octynoic acid
 22 21  0  0  0  0  0  0  0  0999 V2000
   -2.6937    0.8012    1.2339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7501    0.5692   -0.2562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7190   -0.4961   -0.6522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3250   -0.0352   -0.2745 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6493   -1.1153   -0.6840 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0262   -0.7605   -0.3591 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1687   -0.4801   -0.0928 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5306   -0.1669    0.2203 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3676   -1.1012    0.2562 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9739    1.1172    0.4866 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1620   -0.0553    1.6984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7172    0.7977    1.6997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2452    1.7725    1.5050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5170    1.5266   -0.7445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7618    0.2040   -0.4972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9474   -1.4391   -0.1148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7761   -0.7115   -1.7336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2776    0.1925    0.8025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0968    0.8716   -0.8544 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4128   -2.0908   -0.2072 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5290   -1.2789   -1.7777 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3306    1.8783    0.3456 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  3  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  2 15  1  0
  3 16  1  0
  3 17  1  0
  4 18  1  0
  4 19  1  0
  5 20  1  0
  5 21  1  0
 10 22  1  0
M  END
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PDB for HMDB0245278 (2-Octynoic acid)

HEADER    PROTEIN                                 03-JUN-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-JUN-16         0                                  
HETATM    1  C   UNK     0      -0.357  -1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.976  -2.104   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.644  -2.104   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.977  -1.334   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.311  -2.104   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.645  -2.874   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.978  -3.644   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      10.312  -2.874   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       8.978  -5.184   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   18    0
END
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3D PDB for HMDB0245278 (2-Octynoic acid)

COMPND    HMDB0245278
HETATM    1  C1  UNL     1      -2.694   0.801   1.234  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.750   0.569  -0.256  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.719  -0.496  -0.652  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.325  -0.035  -0.274  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.649  -1.115  -0.684  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.026  -0.761  -0.359  1.00  0.00           C  
HETATM    7  C7  UNL     1       3.169  -0.480  -0.093  1.00  0.00           C  
HETATM    8  C8  UNL     1       4.531  -0.167   0.220  1.00  0.00           C  
HETATM    9  O1  UNL     1       5.368  -1.101   0.256  1.00  0.00           O  
HETATM   10  O2  UNL     1       4.974   1.117   0.487  1.00  0.00           O  
HETATM   11  H1  UNL     1      -2.162  -0.055   1.698  1.00  0.00           H  
HETATM   12  H2  UNL     1      -3.717   0.798   1.700  1.00  0.00           H  
HETATM   13  H3  UNL     1      -2.245   1.772   1.505  1.00  0.00           H  
HETATM   14  H4  UNL     1      -2.517   1.527  -0.744  1.00  0.00           H  
HETATM   15  H5  UNL     1      -3.762   0.204  -0.497  1.00  0.00           H  
HETATM   16  H6  UNL     1      -1.947  -1.439  -0.115  1.00  0.00           H  
HETATM   17  H7  UNL     1      -1.776  -0.712  -1.734  1.00  0.00           H  
HETATM   18  H8  UNL     1      -0.278   0.193   0.803  1.00  0.00           H  
HETATM   19  H9  UNL     1      -0.097   0.872  -0.854  1.00  0.00           H  
HETATM   20  H10 UNL     1       0.413  -2.091  -0.207  1.00  0.00           H  
HETATM   21  H11 UNL     1       0.529  -1.279  -1.778  1.00  0.00           H  
HETATM   22  H12 UNL     1       4.331   1.878   0.346  1.00  0.00           H  
CONECT    1    2   11   12   13
CONECT    2    3   14   15
CONECT    3    4   16   17
CONECT    4    5   18   19
CONECT    5    6   20   21
CONECT    6    7    7    7
CONECT    7    8
CONECT    8    9    9   10
CONECT   10   22
END
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SMILES for HMDB0245278 (2-Octynoic acid)

CCCCCC#CC(O)=O
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INCHI for HMDB0245278 (2-Octynoic acid)

InChI=1S/C8H12O2/c1-2-3-4-5-6-7-8(9)10/h2-5H2,1H3,(H,9,10)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2-Octyn-1-Oic acidChEBI
2-Octyn-1-OateGenerator
2-OctynoateGenerator
Chemical FormulaC8H12O2
Average Molecular Weight140.182
Monoisotopic Molecular Weight140.083729626
IUPAC Nameoct-2-ynoic acid
Traditional Name2-octynoic acid
CAS Registry NumberNot Available
SMILES
CCCCCC#CC(O)=O
InChI Identifier
InChI=1S/C8H12O2/c1-2-3-4-5-6-7-8(9)10/h2-5H2,1H3,(H,9,10)
InChI KeyBQDKCWCMDBMLEH-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 Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
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
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
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 ID20558
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound21872
PDB IDNot Available
ChEBI ID60295
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. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]