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Showing metabocard for (Z)-2-Decene-4,6,8-triyn-1-ol (HMDB0031001)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:40:21 UTC
Update Date2023-02-21 17:19:50 UTC
HMDB IDHMDB0031001
Secondary Accession Numbers
  • HMDB31001
Metabolite Identification
Common Name(Z)-2-Decene-4,6,8-triyn-1-ol
Description(Z)-2-Decene-4,6,8-triyn-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. Thus, (Z)-2-decene-4,6,8-triyn-1-ol is considered to be a fatty alcohol. Based on a literature review a small amount of articles have been published on (Z)-2-Decene-4,6,8-triyn-1-ol.
Structure
Data?1676999990
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0031001 ((Z)-2-Decene-4,6,8-triyn-1-ol)


  Mrv0541 05061305392D          

 11 10  0  0  0  0            999 V2000
    3.7125    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    2.8579    0.0000 C   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
    1.6500    1.4289    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
    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  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  9  1  0  0  0  0
 11 10  1  0  0  0  0
M  END
Download

3D MOL for HMDB0031001 ((Z)-2-Decene-4,6,8-triyn-1-ol)

HMDB0031001
     RDKit          3D
(Z)-2-Decene-4,6,8-triyn-1-ol
 19 18  0  0  0  0  0  0  0  0999 V2000
    6.5330    0.1181    0.8257 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0601    0.1608    0.7287 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8547    0.2041    0.6406 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4427    0.2532    0.5127 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2380    0.3000    0.3872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1724    0.3450    0.2241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3798    0.3676    0.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8089    0.3770   -0.1184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3574   -0.5811   -0.8352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8152   -0.6820   -1.1065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5242    0.3524   -0.5147 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8391   -0.8079    1.3575 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8292    1.0431    1.3542 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0006    0.0841   -0.1791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4403    1.1282    0.2951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7163   -1.3435   -1.2549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2087   -1.6349   -0.6631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0445   -0.6575   -2.1974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3295    0.3064    0.4684 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
  9 10  1  0
 10 11  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  8 15  1  0
  9 16  1  0
 10 17  1  0
 10 18  1  0
 11 19  1  0
M  END
Download

3D SDF for HMDB0031001 ((Z)-2-Decene-4,6,8-triyn-1-ol)


  Mrv0541 05061305392D          

 11 10  0  0  0  0            999 V2000
    3.7125    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    2.8579    0.0000 C   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
    1.6500    1.4289    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
    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  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  9  1  0  0  0  0
 11 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031001

> <DATABASE_NAME>
hmdb

> <SMILES>
CC#CC#CC#C\C=C\CO

> <INCHI_IDENTIFIER>
InChI=1S/C10H8O/c1-2-3-4-5-6-7-8-9-10-11/h8-9,11H,10H2,1H3/b9-8+

> <INCHI_KEY>
JTVVPVMSFPTJLN-CMDGGOBGSA-N

> <FORMULA>
C10H8O

> <MOLECULAR_WEIGHT>
144.1699

> <EXACT_MASS>
144.057514878

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
17.4695432820845

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-dec-2-en-4,6,8-triyn-1-ol

> <ALOGPS_LOGP>
2.76

> <JCHEM_LOGP>
2.0208397333333328

> <ALOGPS_LOGS>
-3.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.549170150266495

> <JCHEM_PKA_STRONGEST_BASIC>
-2.5585929762734345

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
48.78770000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.46e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-dec-2-en-4,6,8-triyn-1-ol

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0031001 ((Z)-2-Decene-4,6,8-triyn-1-ol)

HMDB0031001
     RDKit          3D
(Z)-2-Decene-4,6,8-triyn-1-ol
 19 18  0  0  0  0  0  0  0  0999 V2000
    6.5330    0.1181    0.8257 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0601    0.1608    0.7287 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8547    0.2041    0.6406 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4427    0.2532    0.5127 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2380    0.3000    0.3872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1724    0.3450    0.2241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3798    0.3676    0.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8089    0.3770   -0.1184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3574   -0.5811   -0.8352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8152   -0.6820   -1.1065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5242    0.3524   -0.5147 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8391   -0.8079    1.3575 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8292    1.0431    1.3542 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0006    0.0841   -0.1791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4403    1.1282    0.2951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7163   -1.3435   -1.2549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2087   -1.6349   -0.6631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0445   -0.6575   -2.1974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3295    0.3064    0.4684 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
  9 10  1  0
 10 11  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  8 15  1  0
  9 16  1  0
 10 17  1  0
 10 18  1  0
 11 19  1  0
M  END
Download

PDB for HMDB0031001 ((Z)-2-Decene-4,6,8-triyn-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       6.930   9.336   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.160   8.002   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.390   6.668   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.620   5.335   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.850   4.001   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.080   2.667   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.310   1.334   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  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM   11  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   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   20    0
END
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3D PDB for HMDB0031001 ((Z)-2-Decene-4,6,8-triyn-1-ol)

COMPND    HMDB0031001
HETATM    1  C1  UNL     1       6.533   0.118   0.826  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.060   0.161   0.729  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.855   0.204   0.641  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.443   0.253   0.513  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.238   0.300   0.387  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.172   0.345   0.224  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.380   0.368   0.075  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.809   0.377  -0.118  1.00  0.00           C  
HETATM    9  C9  UNL     1      -3.357  -0.581  -0.835  1.00  0.00           C  
HETATM   10  C10 UNL     1      -4.815  -0.682  -1.107  1.00  0.00           C  
HETATM   11  O1  UNL     1      -5.524   0.352  -0.515  1.00  0.00           O  
HETATM   12  H1  UNL     1       6.839  -0.808   1.358  1.00  0.00           H  
HETATM   13  H2  UNL     1       6.829   1.043   1.354  1.00  0.00           H  
HETATM   14  H3  UNL     1       7.001   0.084  -0.179  1.00  0.00           H  
HETATM   15  H4  UNL     1      -3.440   1.128   0.295  1.00  0.00           H  
HETATM   16  H5  UNL     1      -2.716  -1.344  -1.255  1.00  0.00           H  
HETATM   17  H6  UNL     1      -5.209  -1.635  -0.663  1.00  0.00           H  
HETATM   18  H7  UNL     1      -5.045  -0.658  -2.197  1.00  0.00           H  
HETATM   19  H8  UNL     1      -5.330   0.306   0.468  1.00  0.00           H  
CONECT    1    2   12   13   14
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   15
CONECT    9   10   16
CONECT   10   11   17   18
CONECT   11   19
END
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SMILES for HMDB0031001 ((Z)-2-Decene-4,6,8-triyn-1-ol)

CC#CC#CC#C\C=C\CO
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INCHI for HMDB0031001 ((Z)-2-Decene-4,6,8-triyn-1-ol)

InChI=1S/C10H8O/c1-2-3-4-5-6-7-8-9-10-11/h8-9,11H,10H2,1H3/b9-8+
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC10H8O
Average Molecular Weight144.1699
Monoisotopic Molecular Weight144.057514878
IUPAC Name(2E)-dec-2-en-4,6,8-triyn-1-ol
Traditional Name(2E)-dec-2-en-4,6,8-triyn-1-ol
CAS Registry Number6071-46-1
SMILES
CC#CC#CC#C\C=C\CO
InChI Identifier
InChI=1S/C10H8O/c1-2-3-4-5-6-7-8-9-10-11/h8-9,11H,10H2,1H3/b9-8+
InChI KeyJTVVPVMSFPTJLN-CMDGGOBGSA-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
  • 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 Solubility0.025 g/LALOGPS
logP2.76ALOGPS
logP2.02ChemAxon
logS-3.8ALOGPS
pKa (Strongest Acidic)15.55ChemAxon
pKa (Strongest Basic)-2.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity48.79 m³·mol⁻¹ChemAxon
Polarizability17.47 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]+137.62631661259
DarkChem[M-H]-135.99631661259
DeepCCS[M+H]+123.34430932474
DeepCCS[M-H]-120.69330932474
DeepCCS[M-2H]-157.1230932474
DeepCCS[M+Na]+132.04930932474
AllCCS[M+H]+129.432859911
AllCCS[M+H-H2O]+125.132859911
AllCCS[M+NH4]+133.432859911
AllCCS[M+Na]+134.532859911
AllCCS[M-H]-127.932859911
AllCCS[M+Na-2H]-129.432859911
AllCCS[M+HCOO]-131.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
(Z)-2-Decene-4,6,8-triyn-1-olCC#CC#CC#C\C=C\CO2328.9Standard polar33892256
(Z)-2-Decene-4,6,8-triyn-1-olCC#CC#CC#C\C=C\CO1490.9Standard non polar33892256
(Z)-2-Decene-4,6,8-triyn-1-olCC#CC#CC#C\C=C\CO1568.7Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
(Z)-2-Decene-4,6,8-triyn-1-ol,1TMS,isomer #1CC#CC#CC#C/C=C/CO[Si](C)(C)C1680.2Semi standard non polar33892256
(Z)-2-Decene-4,6,8-triyn-1-ol,1TBDMS,isomer #1CC#CC#CC#C/C=C/CO[Si](C)(C)C(C)(C)C1880.3Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - (Z)-2-Decene-4,6,8-triyn-1-ol GC-MS (Non-derivatized) - 70eV, Positivesplash10-03fu-5900000000-3c3cd327aa2ed74894b72017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (Z)-2-Decene-4,6,8-triyn-1-ol GC-MS (1 TMS) - 70eV, Positivesplash10-0fmi-9520000000-683cf83dfdbadbf0ab842017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (Z)-2-Decene-4,6,8-triyn-1-ol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (Z)-2-Decene-4,6,8-triyn-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 - (Z)-2-Decene-4,6,8-triyn-1-ol 10V, Positive-QTOFsplash10-004j-1900000000-c30f83f4b31f627af72b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Z)-2-Decene-4,6,8-triyn-1-ol 20V, Positive-QTOFsplash10-004i-4900000000-34b937e797fe672f73d72016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Z)-2-Decene-4,6,8-triyn-1-ol 40V, Positive-QTOFsplash10-0fb9-9200000000-aa7cfaaeaf6d4e6d37ed2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Z)-2-Decene-4,6,8-triyn-1-ol 10V, Negative-QTOFsplash10-0006-0900000000-b8a394983f2d24c5bfbe2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Z)-2-Decene-4,6,8-triyn-1-ol 20V, Negative-QTOFsplash10-0006-1900000000-98f7b3527125d543fd342016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Z)-2-Decene-4,6,8-triyn-1-ol 40V, Negative-QTOFsplash10-01r7-9400000000-dd6b08e040b618c513742016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Z)-2-Decene-4,6,8-triyn-1-ol 10V, Positive-QTOFsplash10-004r-9500000000-48b35b8bbb2da57d87452021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Z)-2-Decene-4,6,8-triyn-1-ol 20V, Positive-QTOFsplash10-01y9-9100000000-0a319cf6818d11db45132021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Z)-2-Decene-4,6,8-triyn-1-ol 40V, Positive-QTOFsplash10-00g0-9000000000-f16a834da35b796eadf52021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Z)-2-Decene-4,6,8-triyn-1-ol 10V, Negative-QTOFsplash10-002f-0900000000-3624eb8f7d1f12c92ce02021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Z)-2-Decene-4,6,8-triyn-1-ol 20V, Negative-QTOFsplash10-01ot-7900000000-5f7f9371f204210274fe2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Z)-2-Decene-4,6,8-triyn-1-ol 40V, Negative-QTOFsplash10-01p9-9100000000-d8bea543625951c9c5952021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, H2O, predicted)2022-08-18Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)2022-08-18Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, H2O, predicted)2022-08-18Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)2022-08-18Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, H2O, predicted)2022-08-18Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)2022-08-18Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, H2O, predicted)2022-08-18Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)2022-08-18Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, H2O, predicted)2022-08-18Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)2022-08-18Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, H2O, predicted)2022-08-18Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)2022-08-18Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, H2O, predicted)2022-08-18Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)2022-08-18Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, H2O, predicted)2022-08-18Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)2022-08-18Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, H2O, predicted)2022-08-18Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)2022-08-18Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, H2O, predicted)2022-08-18Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)2022-08-18Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-03FELIX labView Spectrum
Biological Properties
Cellular Locations
  • 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 IDFDB002989
KNApSAcK IDNot Available
Chemspider ID4895996
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound6365178
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. 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.