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Showing metabocard for 4,6-Decadiyn-1-ol (HMDB0038913)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 00:15:40 UTC
Update Date2023-02-21 17:26:46 UTC
HMDB IDHMDB0038913
Secondary Accession Numbers
  • HMDB38913
Metabolite Identification
Common Name4,6-Decadiyn-1-ol
Description4,6-Decadiyn-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, 4,6-decadiyn-1-ol is considered to be a fatty alcohol. Based on a literature review a small amount of articles have been published on 4,6-Decadiyn-1-ol.
Structure
Data?1677000406
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0038913 (4,6-Decadiyn-1-ol)


  Mrv0541 05061310442D          

 11 10  0  0  0  0            999 V2000
    4.5375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    0.7145    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 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
   -2.4750   -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  1  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  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
M  END
Download

3D MOL for HMDB0038913 (4,6-Decadiyn-1-ol)

HMDB0038913
     RDKit          3D
4,6-Decadiyn-1-ol
 25 24  0  0  0  0  0  0  0  0999 V2000
    4.2990   -0.5060    0.7059 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3026    0.6473   -0.2741 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1736    1.6122    0.0250 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9070    0.8773   -0.0860 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8548    0.2880   -0.1798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3935   -0.3848   -0.2922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4548   -0.9494   -0.4000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7472   -1.6181   -0.5380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7745   -1.0730    0.4154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0065    0.4083    0.1769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9622    0.8669    1.0802 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7929   -0.1586    1.6398 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7422   -1.3521    0.2599 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3151   -0.8762    0.9295 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2536    1.2175   -0.1053 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2986    0.3115   -1.3159 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1644    2.4493   -0.6757 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3448    1.9872    1.0556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6504   -2.6912   -0.3586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1094   -1.4174   -1.5679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7303   -1.5915    0.2019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5346   -1.2679    1.4746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3098    0.5423   -0.8741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0574    0.9221    0.3862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7179    1.7563    1.3994 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  3  0
  5  6  1  0
  6  7  3  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  8 19  1  0
  8 20  1  0
  9 21  1  0
  9 22  1  0
 10 23  1  0
 10 24  1  0
 11 25  1  0
M  END
Download

3D SDF for HMDB0038913 (4,6-Decadiyn-1-ol)


  Mrv0541 05061310442D          

 11 10  0  0  0  0            999 V2000
    4.5375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    0.7145    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 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
   -2.4750   -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  1  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  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038913

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCC#CC#CCCCO

> <INCHI_IDENTIFIER>
InChI=1S/C10H14O/c1-2-3-4-5-6-7-8-9-10-11/h11H,2-3,8-10H2,1H3

> <INCHI_KEY>
HVQWHMMQKIPWDD-UHFFFAOYSA-N

> <FORMULA>
C10H14O

> <MOLECULAR_WEIGHT>
150.2176

> <EXACT_MASS>
150.10446507

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
19.216734488732477

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
deca-4,6-diyn-1-ol

> <ALOGPS_LOGP>
2.75

> <JCHEM_LOGP>
2.6421472653333336

> <ALOGPS_LOGS>
-3.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.46125179681035

> <JCHEM_PKA_STRONGEST_BASIC>
-2.159648464075153

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
48.46370000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.65e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
deca-4,6-diyn-1-ol

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0038913 (4,6-Decadiyn-1-ol)

HMDB0038913
     RDKit          3D
4,6-Decadiyn-1-ol
 25 24  0  0  0  0  0  0  0  0999 V2000
    4.2990   -0.5060    0.7059 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3026    0.6473   -0.2741 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1736    1.6122    0.0250 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9070    0.8773   -0.0860 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8548    0.2880   -0.1798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3935   -0.3848   -0.2922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4548   -0.9494   -0.4000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7472   -1.6181   -0.5380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7745   -1.0730    0.4154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0065    0.4083    0.1769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9622    0.8669    1.0802 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7929   -0.1586    1.6398 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7422   -1.3521    0.2599 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3151   -0.8762    0.9295 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2536    1.2175   -0.1053 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2986    0.3115   -1.3159 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1644    2.4493   -0.6757 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3448    1.9872    1.0556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6504   -2.6912   -0.3586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1094   -1.4174   -1.5679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7303   -1.5915    0.2019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5346   -1.2679    1.4746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3098    0.5423   -0.8741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0574    0.9221    0.3862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7179    1.7563    1.3994 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  3  0
  5  6  1  0
  6  7  3  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  8 19  1  0
  8 20  1  0
  9 21  1  0
  9 22  1  0
 10 23  1  0
 10 24  1  0
 11 25  1  0
M  END
Download

PDB for HMDB0038913 (4,6-Decadiyn-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       8.470   1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.930   1.334   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  C   UNK     0      -2.310  -1.334   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.850  -1.334   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -4.620  -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 HMDB0038913 (4,6-Decadiyn-1-ol)

COMPND    HMDB0038913
HETATM    1  C1  UNL     1       4.299  -0.506   0.706  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.303   0.647  -0.274  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.174   1.612   0.025  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.907   0.877  -0.086  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.855   0.288  -0.180  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.393  -0.385  -0.292  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.455  -0.949  -0.400  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.747  -1.618  -0.538  1.00  0.00           C  
HETATM    9  C9  UNL     1      -3.774  -1.073   0.415  1.00  0.00           C  
HETATM   10  C10 UNL     1      -4.006   0.408   0.177  1.00  0.00           C  
HETATM   11  O1  UNL     1      -4.962   0.867   1.080  1.00  0.00           O  
HETATM   12  H1  UNL     1       3.793  -0.159   1.640  1.00  0.00           H  
HETATM   13  H2  UNL     1       3.742  -1.352   0.260  1.00  0.00           H  
HETATM   14  H3  UNL     1       5.315  -0.876   0.929  1.00  0.00           H  
HETATM   15  H4  UNL     1       5.254   1.217  -0.105  1.00  0.00           H  
HETATM   16  H5  UNL     1       4.299   0.312  -1.316  1.00  0.00           H  
HETATM   17  H6  UNL     1       3.164   2.449  -0.676  1.00  0.00           H  
HETATM   18  H7  UNL     1       3.345   1.987   1.056  1.00  0.00           H  
HETATM   19  H8  UNL     1      -2.650  -2.691  -0.359  1.00  0.00           H  
HETATM   20  H9  UNL     1      -3.109  -1.417  -1.568  1.00  0.00           H  
HETATM   21  H10 UNL     1      -4.730  -1.592   0.202  1.00  0.00           H  
HETATM   22  H11 UNL     1      -3.535  -1.268   1.475  1.00  0.00           H  
HETATM   23  H12 UNL     1      -4.310   0.542  -0.874  1.00  0.00           H  
HETATM   24  H13 UNL     1      -3.057   0.922   0.386  1.00  0.00           H  
HETATM   25  H14 UNL     1      -4.718   1.756   1.399  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3   15   16
CONECT    3    4   17   18
CONECT    4    5    5    5
CONECT    5    6
CONECT    6    7    7    7
CONECT    7    8
CONECT    8    9   19   20
CONECT    9   10   21   22
CONECT   10   11   23   24
CONECT   11   25
END
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SMILES for HMDB0038913 (4,6-Decadiyn-1-ol)

CCCC#CC#CCCCO
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INCHI for HMDB0038913 (4,6-Decadiyn-1-ol)

InChI=1S/C10H14O/c1-2-3-4-5-6-7-8-9-10-11/h11H,2-3,8-10H2,1H3
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC10H14O
Average Molecular Weight150.2176
Monoisotopic Molecular Weight150.10446507
IUPAC Namedeca-4,6-diyn-1-ol
Traditional Namedeca-4,6-diyn-1-ol
CAS Registry NumberNot Available
SMILES
CCCC#CC#CCCCO
InChI Identifier
InChI=1S/C10H14O/c1-2-3-4-5-6-7-8-9-10-11/h11H,2-3,8-10H2,1H3
InChI KeyHVQWHMMQKIPWDD-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
  • 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 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
PropertyValueSource
Water Solubility0.036 g/LALOGPS
logP2.75ALOGPS
logP2.64ChemAxon
logS-3.6ALOGPS
pKa (Strongest Acidic)16.46ChemAxon
pKa (Strongest Basic)-2.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity48.46 m³·mol⁻¹ChemAxon
Polarizability19.22 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]+139.09131661259
DarkChem[M-H]-136.12931661259
DeepCCS[M+H]+129.0130932474
DeepCCS[M-H]-126.43630932474
DeepCCS[M-2H]-162.85230932474
DeepCCS[M+Na]+137.71630932474
AllCCS[M+H]+135.832859911
AllCCS[M+H-H2O]+131.732859911
AllCCS[M+NH4]+139.632859911
AllCCS[M+Na]+140.732859911
AllCCS[M-H]-139.232859911
AllCCS[M+Na-2H]-141.032859911
AllCCS[M+HCOO]-143.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
4,6-Decadiyn-1-olCCCC#CC#CCCCO2112.5Standard polar33892256
4,6-Decadiyn-1-olCCCC#CC#CCCCO1391.2Standard non polar33892256
4,6-Decadiyn-1-olCCCC#CC#CCCCO1465.8Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
4,6-Decadiyn-1-ol,1TMS,isomer #1CCCC#CC#CCCCO[Si](C)(C)C1552.3Semi standard non polar33892256
4,6-Decadiyn-1-ol,1TBDMS,isomer #1CCCC#CC#CCCCO[Si](C)(C)C(C)(C)C1758.9Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 4,6-Decadiyn-1-ol GC-MS (Non-derivatized) - 70eV, Positivesplash10-004i-9500000000-e923c715a4af21a72c5b2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4,6-Decadiyn-1-ol GC-MS (1 TMS) - 70eV, Positivesplash10-00di-9600000000-4c0cfe763dfe2e5594422017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4,6-Decadiyn-1-ol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4,6-Decadiyn-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 - 4,6-Decadiyn-1-ol 10V, Positive-QTOFsplash10-0f89-0900000000-75c53cc8327502b2fb412016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4,6-Decadiyn-1-ol 20V, Positive-QTOFsplash10-001i-8900000000-0a35d5198817766645cb2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4,6-Decadiyn-1-ol 40V, Positive-QTOFsplash10-0v03-9000000000-f83d42b525c7dc96873a2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4,6-Decadiyn-1-ol 10V, Negative-QTOFsplash10-0002-0900000000-b29b6d2e5da6c4d76f612016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4,6-Decadiyn-1-ol 20V, Negative-QTOFsplash10-0002-2900000000-2b2391904f4d5eebdf7b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4,6-Decadiyn-1-ol 40V, Negative-QTOFsplash10-0006-9200000000-203d63472c2d523e83eb2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4,6-Decadiyn-1-ol 10V, Positive-QTOFsplash10-004l-9100000000-d1aa3cb52e5c4e19499e2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4,6-Decadiyn-1-ol 20V, Positive-QTOFsplash10-01r6-9000000000-0d48056c23165b71a5b22021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4,6-Decadiyn-1-ol 40V, Positive-QTOFsplash10-004i-9000000000-f4f16de2131774d3816f2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4,6-Decadiyn-1-ol 10V, Negative-QTOFsplash10-0002-0900000000-ab3f1bb8aef8c6077b872021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4,6-Decadiyn-1-ol 20V, Negative-QTOFsplash10-00kb-5900000000-2e7a049a0ccfabc856572021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4,6-Decadiyn-1-ol 40V, Negative-QTOFsplash10-03di-9000000000-1435433ad7876e5f8bfd2021-09-24Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX 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 IDFDB004760
KNApSAcK IDC00054210
Chemspider ID30777304
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound24740615
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.