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Showing metabocard for 2,5-Heptadien-1-ol (HMDB0040339)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 01:52:13 UTC
Update Date2023-02-21 17:28:10 UTC
HMDB IDHMDB0040339
Secondary Accession Numbers
  • HMDB40339
Metabolite Identification
Common Name2,5-Heptadien-1-ol
Description2,5-Heptadien-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 2,5-Heptadien-1-ol.
Structure
Data?1677000490
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0040339 (2,5-Heptadien-1-ol)


  Mrv0541 05061311462D          

  8  7  0  0  0  0            999 V2000
    2.0625   -0.7145    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
    2.0625    0.7145    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  2  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
M  END
Download

3D MOL for HMDB0040339 (2,5-Heptadien-1-ol)

HMDB0040339
     RDKit          3D
2,5-Heptadien-1-ol
 20 19  0  0  0  0  0  0  0  0999 V2000
   -3.1167    0.0730    0.6620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5148   -0.9616   -0.1985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3178   -0.7607   -0.7372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6437    0.5362   -0.4260 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6488    0.2218    0.2571 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8285    0.5849   -0.2222 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0950    0.2498    0.4929 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9540   -0.5205   -0.2453 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5198    0.2922    1.5683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0967   -0.3082    1.0126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2556    1.0450    0.1333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0444   -1.9068   -0.4049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8380   -1.4994   -1.3784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4454    1.1019   -1.3739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2229    1.1592    0.2548 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6170   -0.3262    1.1831 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8420    1.1361   -1.1555 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9295   -0.1952    1.4711 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6054    1.2369    0.6750 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4954   -1.1584    0.2733 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  2 12  1  0
  3 13  1  0
  4 14  1  0
  4 15  1  0
  5 16  1  0
  6 17  1  0
  7 18  1  0
  7 19  1  0
  8 20  1  0
M  END
Download

3D SDF for HMDB0040339 (2,5-Heptadien-1-ol)


  Mrv0541 05061311462D          

  8  7  0  0  0  0            999 V2000
    2.0625   -0.7145    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
    2.0625    0.7145    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  2  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040339

> <DATABASE_NAME>
hmdb

> <SMILES>
C\C=C/C\C=C\CO

> <INCHI_IDENTIFIER>
InChI=1S/C7H12O/c1-2-3-4-5-6-7-8/h2-3,5-6,8H,4,7H2,1H3/b3-2-,6-5+

> <INCHI_KEY>
ZKKRKBOEKNOTPX-NDEAWQBTSA-N

> <FORMULA>
C7H12O

> <MOLECULAR_WEIGHT>
112.1696

> <EXACT_MASS>
112.088815006

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
13.239273923647094

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E,5Z)-hepta-2,5-dien-1-ol

> <ALOGPS_LOGP>
2.18

> <JCHEM_LOGP>
1.5710920876666663

> <ALOGPS_LOGS>
-1.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.158351604209614

> <JCHEM_PKA_STRONGEST_BASIC>
-2.292137008318713

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
38.017100000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.62e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E,5Z)-hepta-2,5-dien-1-ol

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0040339 (2,5-Heptadien-1-ol)

HMDB0040339
     RDKit          3D
2,5-Heptadien-1-ol
 20 19  0  0  0  0  0  0  0  0999 V2000
   -3.1167    0.0730    0.6620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5148   -0.9616   -0.1985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3178   -0.7607   -0.7372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6437    0.5362   -0.4260 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6488    0.2218    0.2571 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8285    0.5849   -0.2222 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0950    0.2498    0.4929 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9540   -0.5205   -0.2453 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5198    0.2922    1.5683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0967   -0.3082    1.0126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2556    1.0450    0.1333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0444   -1.9068   -0.4049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8380   -1.4994   -1.3784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4454    1.1019   -1.3739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2229    1.1592    0.2548 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6170   -0.3262    1.1831 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8420    1.1361   -1.1555 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9295   -0.1952    1.4711 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6054    1.2369    0.6750 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4954   -1.1584    0.2733 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  2 12  1  0
  3 13  1  0
  4 14  1  0
  4 15  1  0
  5 16  1  0
  6 17  1  0
  7 18  1  0
  7 19  1  0
  8 20  1  0
M  END
Download

PDB for HMDB0040339 (2,5-Heptadien-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       3.850  -1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.620   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.850   1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    8  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                                                            
MASTER        0    0    0    0    0    0    0    0    8    0   14    0
END
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3D PDB for HMDB0040339 (2,5-Heptadien-1-ol)

COMPND    HMDB0040339
HETATM    1  C1  UNL     1      -3.117   0.073   0.662  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.515  -0.962  -0.199  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.318  -0.761  -0.737  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.644   0.536  -0.426  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.649   0.222   0.257  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.828   0.585  -0.222  1.00  0.00           C  
HETATM    7  C7  UNL     1       3.095   0.250   0.493  1.00  0.00           C  
HETATM    8  O1  UNL     1       3.954  -0.521  -0.245  1.00  0.00           O  
HETATM    9  H1  UNL     1      -2.520   0.292   1.568  1.00  0.00           H  
HETATM   10  H2  UNL     1      -4.097  -0.308   1.013  1.00  0.00           H  
HETATM   11  H3  UNL     1      -3.256   1.045   0.133  1.00  0.00           H  
HETATM   12  H4  UNL     1      -3.044  -1.907  -0.405  1.00  0.00           H  
HETATM   13  H5  UNL     1      -0.838  -1.499  -1.378  1.00  0.00           H  
HETATM   14  H6  UNL     1      -0.445   1.102  -1.374  1.00  0.00           H  
HETATM   15  H7  UNL     1      -1.223   1.159   0.255  1.00  0.00           H  
HETATM   16  H8  UNL     1       0.617  -0.326   1.183  1.00  0.00           H  
HETATM   17  H9  UNL     1       1.842   1.136  -1.155  1.00  0.00           H  
HETATM   18  H10 UNL     1       2.930  -0.195   1.471  1.00  0.00           H  
HETATM   19  H11 UNL     1       3.605   1.237   0.675  1.00  0.00           H  
HETATM   20  H12 UNL     1       4.495  -1.158   0.273  1.00  0.00           H  
CONECT    1    2    9   10   11
CONECT    2    3    3   12
CONECT    3    4   13
CONECT    4    5   14   15
CONECT    5    6    6   16
CONECT    6    7   17
CONECT    7    8   18   19
CONECT    8   20
END
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SMILES for HMDB0040339 (2,5-Heptadien-1-ol)

C\C=C/C\C=C\CO
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INCHI for HMDB0040339 (2,5-Heptadien-1-ol)

InChI=1S/C7H12O/c1-2-3-4-5-6-7-8/h2-3,5-6,8H,4,7H2,1H3/b3-2-,6-5+
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View in JSmolView NMR AssignmentsView Stereo Labels
SynonymsNot Available
Chemical FormulaC7H12O
Average Molecular Weight112.1696
Monoisotopic Molecular Weight112.088815006
IUPAC Name(2E,5Z)-hepta-2,5-dien-1-ol
Traditional Name(2E,5Z)-hepta-2,5-dien-1-ol
CAS Registry Number62237-90-5
SMILES
C\C=C/C\C=C\CO
InChI Identifier
InChI=1S/C7H12O/c1-2-3-4-5-6-7-8/h2-3,5-6,8H,4,7H2,1H3/b3-2-,6-5+
InChI KeyZKKRKBOEKNOTPX-NDEAWQBTSA-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 Solubility8513 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility4.62 g/LALOGPS
logP2.18ALOGPS
logP1.57ChemAxon
logS-1.4ALOGPS
pKa (Strongest Acidic)16.16ChemAxon
pKa (Strongest Basic)-2.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity38.02 m³·mol⁻¹ChemAxon
Polarizability13.24 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]+128.53431661259
DarkChem[M-H]-122.54231661259
DeepCCS[M+H]+126.50830932474
DeepCCS[M-H]-124.04230932474
DeepCCS[M-2H]-160.34330932474
DeepCCS[M+Na]+135.230932474
AllCCS[M+H]+126.532859911
AllCCS[M+H-H2O]+122.132859911
AllCCS[M+NH4]+130.632859911
AllCCS[M+Na]+131.832859911
AllCCS[M-H]-129.432859911
AllCCS[M+Na-2H]-132.632859911
AllCCS[M+HCOO]-136.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2,5-Heptadien-1-olC\C=C/C\C=C\CO1592.2Standard polar33892256
2,5-Heptadien-1-olC\C=C/C\C=C\CO930.2Standard non polar33892256
2,5-Heptadien-1-olC\C=C/C\C=C\CO973.3Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2,5-Heptadien-1-ol,1TMS,isomer #1C/C=C\C/C=C/CO[Si](C)(C)C1116.2Semi standard non polar33892256
2,5-Heptadien-1-ol,1TBDMS,isomer #1C/C=C\C/C=C/CO[Si](C)(C)C(C)(C)C1327.3Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2,5-Heptadien-1-ol GC-MS (Non-derivatized) - 70eV, Positivesplash10-054x-9000000000-be093cfd7a3465b53d4c2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,5-Heptadien-1-ol GC-MS (1 TMS) - 70eV, Positivesplash10-010c-9300000000-81a566490d008223a7ff2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,5-Heptadien-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 - 2,5-Heptadien-1-ol 10V, Positive-QTOFsplash10-01ot-9600000000-44c8a14bd86b8d638ede2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,5-Heptadien-1-ol 20V, Positive-QTOFsplash10-0002-9200000000-575964bf3b344643f4492017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,5-Heptadien-1-ol 40V, Positive-QTOFsplash10-0frl-9000000000-6087c02008a9320b7cac2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,5-Heptadien-1-ol 10V, Negative-QTOFsplash10-03di-3900000000-998819d2b04ee6faaa9d2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,5-Heptadien-1-ol 20V, Negative-QTOFsplash10-03di-9800000000-c7031f168da1afd394d32017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,5-Heptadien-1-ol 40V, Negative-QTOFsplash10-0006-9000000000-ea25b01cf99a3b078bd82017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,5-Heptadien-1-ol 10V, Negative-QTOFsplash10-03di-2900000000-c5775070a40d02d282722021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,5-Heptadien-1-ol 20V, Negative-QTOFsplash10-01ox-9400000000-b72498ef25ed26f255fb2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,5-Heptadien-1-ol 40V, Negative-QTOFsplash10-0zfr-9000000000-e0a4c32976b57c2232be2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,5-Heptadien-1-ol 10V, Positive-QTOFsplash10-0pcd-9000000000-34165de097147ac695e72021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,5-Heptadien-1-ol 20V, Positive-QTOFsplash10-0ldi-9000000000-d9fc02ec7fce441f3eb22021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,5-Heptadien-1-ol 40V, Positive-QTOFsplash10-066r-9000000000-aa55b6257d740e5cfd9e2021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart 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+Na]+)2023-02-04FELIX 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 IDFDB020064
KNApSAcK IDNot Available
Chemspider ID30777484
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131752794
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1882721
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.