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Showing metabocard for 2,4,6-Octatriynoic acid (HMDB0030967)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:40:06 UTC
Update Date2023-02-21 17:19:49 UTC
HMDB IDHMDB0030967
Secondary Accession Numbers
  • HMDB30967
Metabolite Identification
Common Name2,4,6-Octatriynoic acid
Description2,4,6-Octatriynoic acid 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 2,4,6-Octatriynoic acid.
Structure
Data?1676999988
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0030967 (2,4,6-Octatriynoic acid)


  Mrv0541 05061305372D          

 10  9  0  0  0  0            999 V2000
    4.9500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  3  0  0  0  0
  4  3  1  0  0  0  0
  5  4  3  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 HMDB0030967 (2,4,6-Octatriynoic acid)

HMDB0030967
     RDKit          3D
2,4,6-Octatriynoic acid
 14 13  0  0  0  0  0  0  0  0999 V2000
    4.7904   -0.3403   -0.2976 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3193   -0.2374   -0.2990 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1135   -0.1537   -0.2790 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7013   -0.0404   -0.2446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5019    0.0705   -0.2111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9113    0.2164   -0.1533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1171    0.3516   -0.0963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5409    0.5327   -0.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1036    1.6139   -0.3552 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3135   -0.5382    0.3789 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1262   -0.2148    0.7429 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0492   -1.3117   -0.7470 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2367    0.4496   -0.9083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8482   -0.3983    1.2371 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  3  0
  3  4  1  0
  4  5  3  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
 10 14  1  0
M  END
Download

3D SDF for HMDB0030967 (2,4,6-Octatriynoic acid)


  Mrv0541 05061305372D          

 10  9  0  0  0  0            999 V2000
    4.9500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  3  0  0  0  0
  4  3  1  0  0  0  0
  5  4  3  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>
HMDB0030967

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H4O2/c1-2-3-4-5-6-7-8(9)10/h1H3,(H,9,10)

> <INCHI_KEY>
GYUOOLGIYHUJRP-UHFFFAOYSA-N

> <FORMULA>
C8H4O2

> <MOLECULAR_WEIGHT>
132.1162

> <EXACT_MASS>
132.021129372

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
13.901798424690803

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
octa-2,4,6-triynoic acid

> <ALOGPS_LOGP>
1.82

> <JCHEM_LOGP>
1.9660878156666666

> <ALOGPS_LOGS>
-3.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.6348475790730017

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
38.41160000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.05e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
octa-2,4,6-triynoic acid

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0030967 (2,4,6-Octatriynoic acid)

HMDB0030967
     RDKit          3D
2,4,6-Octatriynoic acid
 14 13  0  0  0  0  0  0  0  0999 V2000
    4.7904   -0.3403   -0.2976 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3193   -0.2374   -0.2990 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1135   -0.1537   -0.2790 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7013   -0.0404   -0.2446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5019    0.0705   -0.2111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9113    0.2164   -0.1533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1171    0.3516   -0.0963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5409    0.5327   -0.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1036    1.6139   -0.3552 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3135   -0.5382    0.3789 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1262   -0.2148    0.7429 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0492   -1.3117   -0.7470 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2367    0.4496   -0.9083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8482   -0.3983    1.2371 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  3  0
  3  4  1  0
  4  5  3  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
 10 14  1  0
M  END
Download

PDB for HMDB0030967 (2,4,6-Octatriynoic acid)

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       9.240   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.700   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.160   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.620   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.080   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.540   0.000   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -2.310  -1.334   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -2.310   1.334   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 HMDB0030967 (2,4,6-Octatriynoic acid)

COMPND    HMDB0030967
HETATM    1  C1  UNL     1       4.790  -0.340  -0.298  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.319  -0.237  -0.299  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.113  -0.154  -0.279  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.701  -0.040  -0.245  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.502   0.071  -0.211  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.911   0.216  -0.153  1.00  0.00           C  
HETATM    7  C7  UNL     1      -3.117   0.352  -0.096  1.00  0.00           C  
HETATM    8  C8  UNL     1      -4.541   0.533  -0.041  1.00  0.00           C  
HETATM    9  O1  UNL     1      -5.104   1.614  -0.355  1.00  0.00           O  
HETATM   10  O2  UNL     1      -5.314  -0.538   0.379  1.00  0.00           O  
HETATM   11  H1  UNL     1       5.126  -0.215   0.743  1.00  0.00           H  
HETATM   12  H2  UNL     1       5.049  -1.312  -0.747  1.00  0.00           H  
HETATM   13  H3  UNL     1       5.237   0.450  -0.908  1.00  0.00           H  
HETATM   14  H4  UNL     1      -5.848  -0.398   1.237  1.00  0.00           H  
CONECT    1    2   11   12   13
CONECT    2    3    3    3
CONECT    3    4
CONECT    4    5    5    5
CONECT    5    6
CONECT    6    7    7    7
CONECT    7    8
CONECT    8    9    9   10
CONECT   10   14
END
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SMILES for HMDB0030967 (2,4,6-Octatriynoic acid)

CC#CC#CC#CC(O)=O
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INCHI for HMDB0030967 (2,4,6-Octatriynoic acid)

InChI=1S/C8H4O2/c1-2-3-4-5-6-7-8(9)10/h1H3,(H,9,10)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2,4,6-OctatriynoateGenerator
Chemical FormulaC8H4O2
Average Molecular Weight132.1162
Monoisotopic Molecular Weight132.021129372
IUPAC Nameocta-2,4,6-triynoic acid
Traditional Nameocta-2,4,6-triynoic acid
CAS Registry Number51193-80-7
SMILES
CC#CC#CC#CC(O)=O
InChI Identifier
InChI=1S/C8H4O2/c1-2-3-4-5-6-7-8(9)10/h1H3,(H,9,10)
InChI KeyGYUOOLGIYHUJRP-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
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility4806 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.04 g/LALOGPS
logP1.82ALOGPS
logP1.97ChemAxon
logS-3.5ALOGPS
pKa (Strongest Acidic)1.63ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity38.41 m³·mol⁻¹ChemAxon
Polarizability13.9 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+132.7431661259
DarkChem[M-H]-129.99731661259
DeepCCS[M+H]+114.82130932474
DeepCCS[M-H]-112.02130932474
DeepCCS[M-2H]-148.49230932474
DeepCCS[M+Na]+123.17530932474
AllCCS[M+H]+126.132859911
AllCCS[M+H-H2O]+121.832859911
AllCCS[M+NH4]+130.232859911
AllCCS[M+Na]+131.432859911
AllCCS[M-H]-121.432859911
AllCCS[M+Na-2H]-123.332859911
AllCCS[M+HCOO]-125.432859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2,4,6-Octatriynoic acidCC#CC#CC#CC(O)=O2170.5Standard polar33892256
2,4,6-Octatriynoic acidCC#CC#CC#CC(O)=O1298.2Standard non polar33892256
2,4,6-Octatriynoic acidCC#CC#CC#CC(O)=O1390.4Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2,4,6-Octatriynoic acid,1TMS,isomer #1CC#CC#CC#CC(=O)O[Si](C)(C)C1533.6Semi standard non polar33892256
2,4,6-Octatriynoic acid,1TBDMS,isomer #1CC#CC#CC#CC(=O)O[Si](C)(C)C(C)(C)C1739.6Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2,4,6-Octatriynoic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-0019-9500000000-f00a5b5cbbc56f7674912017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,4,6-Octatriynoic acid GC-MS (1 TMS) - 70eV, Positivesplash10-0079-9400000000-0ad222cff90a023a29332017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,4,6-Octatriynoic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,4,6-Octatriynoic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4,6-Octatriynoic acid 10V, Negative-QTOFsplash10-001i-1900000000-9c2e29426cad5e834d1d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4,6-Octatriynoic acid 20V, Negative-QTOFsplash10-001r-4900000000-e4a934724db7ee2aaa0d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4,6-Octatriynoic acid 40V, Negative-QTOFsplash10-03dr-6900000000-bf89c20cff9af614ce892016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4,6-Octatriynoic acid 10V, Negative-QTOFsplash10-0019-9400000000-3944651550dcfc7cd43a2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4,6-Octatriynoic acid 20V, Negative-QTOFsplash10-000i-9000000000-5dd9dcb3945b3e24fd422021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4,6-Octatriynoic acid 40V, Negative-QTOFsplash10-000i-9000000000-5dd9dcb3945b3e24fd422021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4,6-Octatriynoic acid 10V, Positive-QTOFsplash10-00lr-0900000000-feea9197c73923595b432016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4,6-Octatriynoic acid 20V, Positive-QTOFsplash10-0159-0900000000-14273bea9abfe9aa07bc2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4,6-Octatriynoic acid 40V, Positive-QTOFsplash10-00kr-9800000000-9398cd44676857c96aae2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4,6-Octatriynoic acid 10V, Positive-QTOFsplash10-000i-9200000000-076a219cd85382ac8c402021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4,6-Octatriynoic acid 20V, Positive-QTOFsplash10-000i-9000000000-6e1f847b50dad8fd2d212021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4,6-Octatriynoic acid 40V, Positive-QTOFsplash10-0079-9000000000-162f4313aa3efaad542b2021-09-23Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-03FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
  • Membrane
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 IDFDB002954
KNApSAcK IDNot Available
Chemspider ID19632221
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound20795042
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1823951
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
  3. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
  4. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
  5. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.