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Showing metabocard for xi-2,3-Octadiene-5,7-diyn-1-ol (HMDB0040549)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 02:06:39 UTC
Update Date2022-03-07 02:56:38 UTC
HMDB IDHMDB0040549
Secondary Accession Numbers
  • HMDB40549
Metabolite Identification
Common Namexi-2,3-Octadiene-5,7-diyn-1-ol
Descriptionxi-2,3-Octadiene-5,7-diyn-1-ol belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms. Based on a literature review a small amount of articles have been published on xi-2,3-Octadiene-5,7-diyn-1-ol.
Structure
Data?1563863562
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0040549 (xi-2,3-Octadiene-5,7-diyn-1-ol)


  Mrv0541 05061311562D          

  9  8  0  0  0  0            999 V2000
    3.3000    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    2.1434    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
    2.0625    0.7145    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
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  3  0  0  0  0
  3  2  1  0  0  0  0
  4  3  3  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
M  END
Download

3D MOL for HMDB0040549 (xi-2,3-Octadiene-5,7-diyn-1-ol)

HMDB0040549
     RDKit          3D
xi-2,3-Octadiene-5,7-diyn-1-ol
 15 14  0  0  0  0  0  0  0  0999 V2000
    4.7247    1.0781    0.0082 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7072    0.4400    0.1364 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5085   -0.3034    0.2664 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4617   -0.9347    0.3707 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2713   -1.6819    0.5029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8093   -1.1337    0.0146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8731   -0.4879   -0.4021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5214    0.3731    0.5741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1324    1.6990    0.5341 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6133    1.6553   -0.1036 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1273   -2.6248    0.9433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1127   -0.6869   -1.4082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6323    0.3307    0.3763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4235   -0.0415    1.6171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9094    2.3186    0.4798 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  2  3  1  0
  3  4  3  0
  4  5  1  0
  5  6  2  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  1 10  1  0
  5 11  1  0
  7 12  1  0
  8 13  1  0
  8 14  1  0
  9 15  1  0
M  END
Download

3D SDF for HMDB0040549 (xi-2,3-Octadiene-5,7-diyn-1-ol)


  Mrv0541 05061311562D          

  9  8  0  0  0  0            999 V2000
    3.3000    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    2.1434    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
    2.0625    0.7145    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
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  3  0  0  0  0
  3  2  1  0  0  0  0
  4  3  3  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040549

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC=C=CC#CC#C

> <INCHI_IDENTIFIER>
InChI=1S/C8H6O/c1-2-3-4-5-6-7-8-9/h1,5,7,9H,8H2

> <INCHI_KEY>
MFQBYQJLDHIYCH-UHFFFAOYSA-N

> <FORMULA>
C8H6O

> <MOLECULAR_WEIGHT>
118.1326

> <EXACT_MASS>
118.041864814

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
13.327398005236178

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
octa-2,3-dien-5,7-diyn-1-ol

> <ALOGPS_LOGP>
1.54

> <JCHEM_LOGP>
0.9474876426666665

> <ALOGPS_LOGS>
-3.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.200441642560044

> <JCHEM_PKA_STRONGEST_BASIC>
-2.711126825544236

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
39.0052

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.19e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
octa-2,3-dien-5,7-diyn-1-ol

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0040549 (xi-2,3-Octadiene-5,7-diyn-1-ol)

HMDB0040549
     RDKit          3D
xi-2,3-Octadiene-5,7-diyn-1-ol
 15 14  0  0  0  0  0  0  0  0999 V2000
    4.7247    1.0781    0.0082 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7072    0.4400    0.1364 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5085   -0.3034    0.2664 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4617   -0.9347    0.3707 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2713   -1.6819    0.5029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8093   -1.1337    0.0146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8731   -0.4879   -0.4021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5214    0.3731    0.5741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1324    1.6990    0.5341 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6133    1.6553   -0.1036 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1273   -2.6248    0.9433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1127   -0.6869   -1.4082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6323    0.3307    0.3763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4235   -0.0415    1.6171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9094    2.3186    0.4798 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  2  3  1  0
  3  4  3  0
  4  5  1  0
  5  6  2  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  1 10  1  0
  5 11  1  0
  7 12  1  0
  8 13  1  0
  8 14  1  0
  9 15  1  0
M  END
Download

PDB for HMDB0040549 (xi-2,3-Octadiene-5,7-diyn-1-ol)

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       6.160   5.335   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.390   4.001   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.850   1.334   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      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       0.000  -2.667   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                                                       
CONECT    9    8                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   16    0
END
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3D PDB for HMDB0040549 (xi-2,3-Octadiene-5,7-diyn-1-ol)

COMPND    HMDB0040549
HETATM    1  C1  UNL     1       4.725   1.078   0.008  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.707   0.440   0.136  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.509  -0.303   0.266  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.462  -0.935   0.371  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.271  -1.682   0.503  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.809  -1.134   0.015  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.873  -0.488  -0.402  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.521   0.373   0.574  1.00  0.00           C  
HETATM    9  O1  UNL     1      -2.132   1.699   0.534  1.00  0.00           O  
HETATM   10  H1  UNL     1       5.613   1.655  -0.104  1.00  0.00           H  
HETATM   11  H2  UNL     1       0.127  -2.625   0.943  1.00  0.00           H  
HETATM   12  H3  UNL     1      -2.113  -0.687  -1.408  1.00  0.00           H  
HETATM   13  H4  UNL     1      -3.632   0.331   0.376  1.00  0.00           H  
HETATM   14  H5  UNL     1      -2.423  -0.042   1.617  1.00  0.00           H  
HETATM   15  H6  UNL     1      -2.909   2.319   0.480  1.00  0.00           H  
CONECT    1    2    2    2   10
CONECT    2    3
CONECT    3    4    4    4
CONECT    4    5
CONECT    5    6    6   11
CONECT    6    7    7
CONECT    7    8   12
CONECT    8    9   13   14
CONECT    9   15
END
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SMILES for HMDB0040549 (xi-2,3-Octadiene-5,7-diyn-1-ol)

OCC=C=CC#CC#C
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INCHI for HMDB0040549 (xi-2,3-Octadiene-5,7-diyn-1-ol)

InChI=1S/C8H6O/c1-2-3-4-5-6-7-8-9/h1,5,7,9H,8H2
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC8H6O
Average Molecular Weight118.1326
Monoisotopic Molecular Weight118.041864814
IUPAC Nameocta-2,3-dien-5,7-diyn-1-ol
Traditional Nameocta-2,3-dien-5,7-diyn-1-ol
CAS Registry NumberNot Available
SMILES
OCC=C=CC#CC#C
InChI Identifier
InChI=1S/C8H6O/c1-2-3-4-5-6-7-8-9/h1,5,7,9H,8H2
InChI KeyMFQBYQJLDHIYCH-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty alcohols
Direct ParentFatty alcohols
Alternative Parents
Substituents
  • Fatty alcohol
  • Acetylide
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • Alcohol
  • 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 SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.12 g/LALOGPS
logP1.54ALOGPS
logP0.95ChemAxon
logS-3ALOGPS
pKa (Strongest Acidic)15.2ChemAxon
pKa (Strongest Basic)-2.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity39.01 m³·mol⁻¹ChemAxon
Polarizability13.33 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]+128.18531661259
DarkChem[M-H]-124.03831661259
DeepCCS[M+H]+123.08730932474
DeepCCS[M-H]-120.71130932474
DeepCCS[M-2H]-156.74330932474
DeepCCS[M+Na]+131.20930932474
AllCCS[M+H]+124.532859911
AllCCS[M+H-H2O]+120.032859911
AllCCS[M+NH4]+128.632859911
AllCCS[M+Na]+129.832859911
AllCCS[M-H]-122.832859911
AllCCS[M+Na-2H]-125.232859911
AllCCS[M+HCOO]-127.832859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
xi-2,3-Octadiene-5,7-diyn-1-olOCC=C=CC#CC#C2027.4Standard polar33892256
xi-2,3-Octadiene-5,7-diyn-1-olOCC=C=CC#CC#C1174.4Standard non polar33892256
xi-2,3-Octadiene-5,7-diyn-1-olOCC=C=CC#CC#C1240.8Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
xi-2,3-Octadiene-5,7-diyn-1-ol,1TMS,isomer #1C#CC#CC=C=CCO[Si](C)(C)C1365.0Semi standard non polar33892256
xi-2,3-Octadiene-5,7-diyn-1-ol,1TBDMS,isomer #1C#CC#CC=C=CCO[Si](C)(C)C(C)(C)C1569.3Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - xi-2,3-Octadiene-5,7-diyn-1-ol GC-MS (Non-derivatized) - 70eV, Positivesplash10-00kr-9200000000-d73fa7c80b7cda5d77e92017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - xi-2,3-Octadiene-5,7-diyn-1-ol GC-MS (1 TMS) - 70eV, Positivesplash10-00fr-9400000000-f7741ccb7b7e7d7933182017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - xi-2,3-Octadiene-5,7-diyn-1-ol 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 - xi-2,3-Octadiene-5,7-diyn-1-ol 10V, Positive-QTOFsplash10-0uxr-0900000000-4e2d6fc39e2809815a812017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - xi-2,3-Octadiene-5,7-diyn-1-ol 20V, Positive-QTOFsplash10-0udi-9600000000-ac79ccce4c78d192a2852017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - xi-2,3-Octadiene-5,7-diyn-1-ol 40V, Positive-QTOFsplash10-0f6t-9100000000-aa0539e061f6e29f79f32017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - xi-2,3-Octadiene-5,7-diyn-1-ol 10V, Negative-QTOFsplash10-014i-4900000000-c07b0a240dcf508d808c2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - xi-2,3-Octadiene-5,7-diyn-1-ol 20V, Negative-QTOFsplash10-014i-9700000000-87c75e9b1c94cfab47f62017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - xi-2,3-Octadiene-5,7-diyn-1-ol 40V, Negative-QTOFsplash10-006y-9000000000-1e7df40f447291dfb7882017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - xi-2,3-Octadiene-5,7-diyn-1-ol 10V, Positive-QTOFsplash10-000i-9000000000-670afde4611a04fd69672021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - xi-2,3-Octadiene-5,7-diyn-1-ol 20V, Positive-QTOFsplash10-01p9-9000000000-a561d4b53ac1d749dd772021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - xi-2,3-Octadiene-5,7-diyn-1-ol 40V, Positive-QTOFsplash10-004r-9000000000-65c7417608e1cbd14cca2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - xi-2,3-Octadiene-5,7-diyn-1-ol 10V, Negative-QTOFsplash10-014r-5900000000-f0d02079742cd5c84e142021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - xi-2,3-Octadiene-5,7-diyn-1-ol 20V, Negative-QTOFsplash10-000i-9000000000-0c9a6cf2fd20ced4d4ed2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - xi-2,3-Octadiene-5,7-diyn-1-ol 40V, Negative-QTOFsplash10-03di-9000000000-dcc0fa92edc9156d4acd2021-09-25Wishart 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 IDFDB020324
KNApSAcK IDNot Available
Chemspider ID30777491
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound71442208
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
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