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Showing metabocard for 3-Hexenoic acid (HMDB0031501)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:43:42 UTC
Update Date2023-02-21 17:20:41 UTC
HMDB IDHMDB0031501
Secondary Accession Numbers
  • HMDB31501
Metabolite Identification
Common Name3-Hexenoic acid
Description3-Hexenoic acid, also known as (3Z)-3-hexenoate or 6:1, N-3 cis, 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 significant number of articles have been published on 3-Hexenoic acid.
Structure
Data?1677000041
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0031501 (3-Hexenoic acid)


  Mrv0541 02241216392D          

  8  7  0  0  0  0            999 V2000
   -1.4443    0.0004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7011   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0405    0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0405    0.8254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7011    1.2383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4443    0.8254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4443    0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7011   -1.2383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
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3D MOL for HMDB0031501 (3-Hexenoic acid)

HMDB0031501
     RDKit          3D
3-Hexenoic acid
 18 17  0  0  0  0  0  0  0  0999 V2000
   -2.7117   -0.6763   -0.2190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3652   -0.4266   -0.9113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8562    0.8533   -0.4148 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2735    0.9882    0.2161 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2309   -0.0675    0.5471 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5615    0.2294   -0.0978 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6725    1.2719   -0.7890 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6414   -0.6215    0.0628 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9678    0.1386    0.4863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5434   -0.6999   -0.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6408   -1.6033    0.3592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6977   -1.2769   -0.7353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5641   -0.4197   -2.0080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4640    1.7684   -0.5823 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5305    2.0235    0.5345 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9616   -1.0674    0.2289 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4754   -0.0913    1.6394 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4635   -0.3230    0.6089 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  2 12  1  0
  2 13  1  0
  3 14  1  0
  4 15  1  0
  5 16  1  0
  5 17  1  0
  8 18  1  0
M  END
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3D SDF for HMDB0031501 (3-Hexenoic acid)


  Mrv0541 02241216392D          

  8  7  0  0  0  0            999 V2000
   -1.4443    0.0004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7011   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0405    0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0405    0.8254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7011    1.2383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4443    0.8254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4443    0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7011   -1.2383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031501

> <DATABASE_NAME>
hmdb

> <SMILES>
CC\C=C/CC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H10O2/c1-2-3-4-5-6(7)8/h3-4H,2,5H2,1H3,(H,7,8)/b4-3-

> <INCHI_KEY>
XXHDAWYDNSXJQM-ARJAWSKDSA-N

> <FORMULA>
C6H10O2

> <MOLECULAR_WEIGHT>
114.1424

> <EXACT_MASS>
114.068079564

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
12.281861733667803

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3Z)-hex-3-enoic acid

> <ALOGPS_LOGP>
1.42

> <JCHEM_LOGP>
1.4489744709999999

> <ALOGPS_LOGS>
-0.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.927641530394589

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
32.190200000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.38e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cis-3-hexenoic acid

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0031501 (3-Hexenoic acid)

HMDB0031501
     RDKit          3D
3-Hexenoic acid
 18 17  0  0  0  0  0  0  0  0999 V2000
   -2.7117   -0.6763   -0.2190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3652   -0.4266   -0.9113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8562    0.8533   -0.4148 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2735    0.9882    0.2161 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2309   -0.0675    0.5471 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5615    0.2294   -0.0978 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6725    1.2719   -0.7890 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6414   -0.6215    0.0628 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9678    0.1386    0.4863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5434   -0.6999   -0.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6408   -1.6033    0.3592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6977   -1.2769   -0.7353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5641   -0.4197   -2.0080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4640    1.7684   -0.5823 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5305    2.0235    0.5345 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9616   -1.0674    0.2289 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4754   -0.0913    1.6394 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4635   -0.3230    0.6089 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  2 12  1  0
  2 13  1  0
  3 14  1  0
  4 15  1  0
  5 16  1  0
  5 17  1  0
  8 18  1  0
M  END
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PDB for HMDB0031501 (3-Hexenoic acid)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0      -2.696   0.001   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -1.309  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.076   0.001   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.076   1.541   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.309   2.311   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.696   1.541   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.696   0.001   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -1.309  -2.311   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    8                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6                                                            
CONECT    8    2                                                            
MASTER        0    0    0    0    0    0    0    0    8    0   14    0
END
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3D PDB for HMDB0031501 (3-Hexenoic acid)

COMPND    HMDB0031501
HETATM    1  C1  UNL     1      -2.712  -0.676  -0.219  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.365  -0.427  -0.911  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.856   0.853  -0.415  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.274   0.988   0.216  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.231  -0.068   0.547  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.562   0.229  -0.098  1.00  0.00           C  
HETATM    7  O1  UNL     1       2.672   1.272  -0.789  1.00  0.00           O  
HETATM    8  O2  UNL     1       3.641  -0.621   0.063  1.00  0.00           O  
HETATM    9  H1  UNL     1      -2.968   0.139   0.486  1.00  0.00           H  
HETATM   10  H2  UNL     1      -3.543  -0.700  -0.967  1.00  0.00           H  
HETATM   11  H3  UNL     1      -2.641  -1.603   0.359  1.00  0.00           H  
HETATM   12  H4  UNL     1      -0.698  -1.277  -0.735  1.00  0.00           H  
HETATM   13  H5  UNL     1      -1.564  -0.420  -2.008  1.00  0.00           H  
HETATM   14  H6  UNL     1      -1.464   1.768  -0.582  1.00  0.00           H  
HETATM   15  H7  UNL     1       0.531   2.024   0.534  1.00  0.00           H  
HETATM   16  H8  UNL     1       0.962  -1.067   0.229  1.00  0.00           H  
HETATM   17  H9  UNL     1       1.475  -0.091   1.639  1.00  0.00           H  
HETATM   18  H10 UNL     1       4.463  -0.323   0.609  1.00  0.00           H  
CONECT    1    2    9   10   11
CONECT    2    3   12   13
CONECT    3    4    4   14
CONECT    4    5   15
CONECT    5    6   16   17
CONECT    6    7    7    8
CONECT    8   18
END
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SMILES for HMDB0031501 (3-Hexenoic acid)

CC\C=C/CC(O)=O
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INCHI for HMDB0031501 (3-Hexenoic acid)

InChI=1S/C6H10O2/c1-2-3-4-5-6(7)8/h3-4H,2,5H2,1H3,(H,7,8)/b4-3-
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
(3Z)-3-Hexenoic acidChEBI
(Z)-3-Hexenoic acidChEBI
(Z)-Hex-3-enoic acidChEBI
6:1, N-3 cisChEBI
C6:1, N-3 cisChEBI
cis-3-Hexenoic acidChEBI
cis-Hex-3-ensaeureChEBI
Hex-3C-enoic acidChEBI
(3Z)-3-HexenoateGenerator
(Z)-3-HexenoateGenerator
(Z)-Hex-3-enoateGenerator
cis-3-HexenoateGenerator
Hex-3C-enoateGenerator
3-HexenoateGenerator
(3E)-3-Hexenoic acidHMDB
2-Pentene-1-carboxylic acidHMDB
FEMA 3170HMDB
Hydrosorbic acidHMDB
cis-Hex-3-enoateGenerator
Chemical FormulaC6H10O2
Average Molecular Weight114.1424
Monoisotopic Molecular Weight114.068079564
IUPAC Name(3Z)-hex-3-enoic acid
Traditional Namecis-3-hexenoic acid
CAS Registry Number4219-24-3
SMILES
CC\C=C/CC(O)=O
InChI Identifier
InChI=1S/C6H10O2/c1-2-3-4-5-6(7)8/h3-4H,2,5H2,1H3,(H,7,8)/b4-3-
InChI KeyXXHDAWYDNSXJQM-ARJAWSKDSA-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 Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point12 °CNot Available
Boiling Point100.00 °C. @ 4.00 mm HgThe Good Scents Company Information System
Water Solubility7069 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP1.344 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility23.8 g/LALOGPS
logP1.42ALOGPS
logP1.45ChemAxon
logS-0.68ALOGPS
pKa (Strongest Acidic)4.93ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity32.19 m³·mol⁻¹ChemAxon
Polarizability12.28 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]+126.93531661259
DarkChem[M-H]-121.62331661259
DeepCCS[M+H]+127.9830932474
DeepCCS[M-H]-125.21630932474
DeepCCS[M-2H]-161.51130932474
DeepCCS[M+Na]+136.4630932474
AllCCS[M+H]+127.732859911
AllCCS[M+H-H2O]+123.332859911
AllCCS[M+NH4]+131.732859911
AllCCS[M+Na]+132.932859911
AllCCS[M-H]-128.232859911
AllCCS[M+Na-2H]-131.432859911
AllCCS[M+HCOO]-134.932859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
3-Hexenoic acidCC\C=C/CC(O)=O1917.7Standard polar33892256
3-Hexenoic acidCC\C=C/CC(O)=O946.7Standard non polar33892256
3-Hexenoic acidCC\C=C/CC(O)=O988.2Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
3-Hexenoic acid,1TMS,isomer #1CC/C=C\CC(=O)O[Si](C)(C)C1071.2Semi standard non polar33892256
3-Hexenoic acid,1TBDMS,isomer #1CC/C=C\CC(=O)O[Si](C)(C)C(C)(C)C1304.1Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - 3-Hexenoic acid EI-B (Non-derivatized)splash10-07dx-9000000000-1796c6f64127401994822017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 3-Hexenoic acid EI-B (Non-derivatized)splash10-07dx-9000000000-1796c6f64127401994822018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Hexenoic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-014l-9000000000-eb72564cfd5feb1960c72017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Hexenoic acid GC-MS (1 TMS) - 70eV, Positivesplash10-00y0-9200000000-56b6bd5e2a77ed8654b22017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Hexenoic 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 - 3-Hexenoic acid 10V, Positive-QTOFsplash10-014j-9600000000-706d2cd2eb15a01e605e2016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Hexenoic acid 20V, Positive-QTOFsplash10-014i-9100000000-458c566c19cf4bd17e622016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Hexenoic acid 40V, Positive-QTOFsplash10-1003-9000000000-412d1aed22bbc24c83022016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Hexenoic acid 10V, Negative-QTOFsplash10-03di-2900000000-8762b18dddd2835fa1a22016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Hexenoic acid 20V, Negative-QTOFsplash10-03xr-9800000000-dc5efb5d4456c273153e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Hexenoic acid 40V, Negative-QTOFsplash10-0aou-9000000000-f8d506b9b12a169a61dd2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Hexenoic acid 10V, Negative-QTOFsplash10-0002-9300000000-319fba10b832c88f088a2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Hexenoic acid 20V, Negative-QTOFsplash10-004j-9000000000-dab61623902cf6d314ac2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Hexenoic acid 40V, Negative-QTOFsplash10-014i-9000000000-09cfa6130f7c69f8a3482021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Hexenoic acid 10V, Positive-QTOFsplash10-014j-9000000000-07a2d7995f6679950bec2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Hexenoic acid 20V, Positive-QTOFsplash10-00kf-9000000000-21ed5a3e34951b31ff262021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Hexenoic acid 40V, Positive-QTOFsplash10-0553-9000000000-777b6e38e565836f5ae12021-09-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-30Wishart 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
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
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 IDFDB021772
KNApSAcK IDNot Available
Chemspider ID4511190
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5355152
PDB IDNot Available
ChEBI ID49284
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1445951
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.