Hmdb loader
Survey

Showing metabocard for 2-Methyl-3-pentenoic acid (HMDB0031562)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:44:04 UTC
Update Date2023-02-21 17:20:50 UTC
HMDB IDHMDB0031562
Secondary Accession Numbers
  • HMDB31562
Metabolite Identification
Common Name2-Methyl-3-pentenoic acid
Description2-Methyl-3-pentenoic acid belongs to the class of organic compounds known as methyl-branched fatty acids. These are fatty acids with an acyl chain that has a methyl branch. Usually, they are saturated and contain only one or more methyl group. However, branches other than methyl may be present. Based on a literature review a significant number of articles have been published on 2-Methyl-3-pentenoic acid.
Structure
Data?1677000050
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0031562 (2-Methyl-3-pentenoic acid)


  Mrv0541 05061306002D          

  8  7  0  0  0  0            999 V2000
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    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
   -1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  2  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  6  1  0  0  0  0
M  END
Download

3D MOL for HMDB0031562 (2-Methyl-3-pentenoic acid)

HMDB0031562
     RDKit          3D
2-Methyl-3-pentenoic acid
 18 17  0  0  0  0  0  0  0  0999 V2000
    1.9411    0.5727   -0.3449 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6527   -0.5108    0.5215 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4375   -0.8311    0.8294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7383   -0.2037    0.3915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6888   -1.3329   -0.1179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8953    0.9173   -0.4504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3452    0.7950   -1.6428 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5852    2.2169   -0.0736 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3887    0.7782   -1.2420 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0216    0.4737   -0.7154 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0009    1.5243    0.2397 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5300   -1.0807    0.9332 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3180   -1.6993    1.5166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3076    0.0930    1.3531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4651   -2.2698    0.3886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4887   -1.4217   -1.2099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7302   -1.0588    0.0379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0462    3.0376   -0.4148 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
  4  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
  3 13  1  0
  4 14  1  0
  5 15  1  0
  5 16  1  0
  5 17  1  0
  8 18  1  0
M  END
Download

3D SDF for HMDB0031562 (2-Methyl-3-pentenoic acid)


  Mrv0541 05061306002D          

  8  7  0  0  0  0            999 V2000
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    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
   -1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  2  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  6  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031562

> <DATABASE_NAME>
hmdb

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

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

> <INCHI_KEY>
NFRJJFMXYKSRPK-ARJAWSKDSA-N

> <FORMULA>
C6H10O2

> <MOLECULAR_WEIGHT>
114.1424

> <EXACT_MASS>
114.068079564

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
12.126335114428755

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3Z)-2-methylpent-3-enoic acid

> <ALOGPS_LOGP>
1.56

> <JCHEM_LOGP>
1.5473920843333333

> <ALOGPS_LOGS>
-0.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.882750893513049

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
32.163700000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.12e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3Z)-2-methylpent-3-enoic acid

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0031562 (2-Methyl-3-pentenoic acid)

HMDB0031562
     RDKit          3D
2-Methyl-3-pentenoic acid
 18 17  0  0  0  0  0  0  0  0999 V2000
    1.9411    0.5727   -0.3449 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6527   -0.5108    0.5215 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4375   -0.8311    0.8294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7383   -0.2037    0.3915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6888   -1.3329   -0.1179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8953    0.9173   -0.4504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3452    0.7950   -1.6428 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5852    2.2169   -0.0736 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3887    0.7782   -1.2420 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0216    0.4737   -0.7154 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0009    1.5243    0.2397 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5300   -1.0807    0.9332 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3180   -1.6993    1.5166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3076    0.0930    1.3531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4651   -2.2698    0.3886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4887   -1.4217   -1.2099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7302   -1.0588    0.0379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0462    3.0376   -0.4148 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
  4  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
  3 13  1  0
  4 14  1  0
  5 15  1  0
  5 16  1  0
  5 17  1  0
  8 18  1  0
M  END
Download

PDB for HMDB0031562 (2-Methyl-3-pentenoic acid)

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       2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000  -2.667   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -3.080  -2.667   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      -3.080   0.000   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    5                                                            
CONECT    3    1    4                                                       
CONECT    4    3    5                                                       
CONECT    5    2    4    6                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6                                                            
MASTER        0    0    0    0    0    0    0    0    8    0   14    0
END
Download

3D PDB for HMDB0031562 (2-Methyl-3-pentenoic acid)

COMPND    HMDB0031562
HETATM    1  C1  UNL     1       1.941   0.573  -0.345  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.653  -0.511   0.522  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.438  -0.831   0.829  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.738  -0.204   0.392  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.689  -1.333  -0.118  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.895   0.917  -0.450  1.00  0.00           C  
HETATM    7  O1  UNL     1      -1.345   0.795  -1.643  1.00  0.00           O  
HETATM    8  O2  UNL     1      -0.585   2.217  -0.074  1.00  0.00           O  
HETATM    9  H1  UNL     1       1.389   0.778  -1.242  1.00  0.00           H  
HETATM   10  H2  UNL     1       3.022   0.474  -0.715  1.00  0.00           H  
HETATM   11  H3  UNL     1       2.001   1.524   0.240  1.00  0.00           H  
HETATM   12  H4  UNL     1       2.530  -1.081   0.933  1.00  0.00           H  
HETATM   13  H5  UNL     1       0.318  -1.699   1.517  1.00  0.00           H  
HETATM   14  H6  UNL     1      -1.308   0.093   1.353  1.00  0.00           H  
HETATM   15  H7  UNL     1      -1.465  -2.270   0.389  1.00  0.00           H  
HETATM   16  H8  UNL     1      -1.489  -1.422  -1.210  1.00  0.00           H  
HETATM   17  H9  UNL     1      -2.730  -1.059   0.038  1.00  0.00           H  
HETATM   18  H10 UNL     1      -1.046   3.038  -0.415  1.00  0.00           H  
CONECT    1    2    9   10   11
CONECT    2    3    3   12
CONECT    3    4   13
CONECT    4    5    6   14
CONECT    5   15   16   17
CONECT    6    7    7    8
CONECT    8   18
END
Download

SMILES for HMDB0031562 (2-Methyl-3-pentenoic acid)

C\C=C/C(C)C(O)=O
Download

INCHI for HMDB0031562 (2-Methyl-3-pentenoic acid)

InChI=1S/C6H10O2/c1-3-4-5(2)6(7)8/h3-5H,1-2H3,(H,7,8)/b4-3-
Download
View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
2-Methyl-3-pentenoateGenerator
2-Methylpent-3-en-1-Oic acidHMDB
2-Pentene-4-carboxylic acidHMDB
FEMA 3464HMDB
(3Z)-2-Methylpent-3-enoateGenerator
Chemical FormulaC6H10O2
Average Molecular Weight114.1424
Monoisotopic Molecular Weight114.068079564
IUPAC Name(3Z)-2-methylpent-3-enoic acid
Traditional Name(3Z)-2-methylpent-3-enoic acid
CAS Registry Number37674-63-8
SMILES
C\C=C/C(C)C(O)=O
InChI Identifier
InChI=1S/C6H10O2/c1-3-4-5(2)6(7)8/h3-5H,1-2H3,(H,7,8)/b4-3-
InChI KeyNFRJJFMXYKSRPK-ARJAWSKDSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as methyl-branched fatty acids. These are fatty acids with an acyl chain that has a methyl branch. Usually, they are saturated and contain only one or more methyl group. However, branches other than methyl may be present.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acids and conjugates
Direct ParentMethyl-branched fatty acids
Alternative Parents
Substituents
  • Methyl-branched fatty acid
  • Unsaturated 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 DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
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 Point199.00 to 200.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility0 slightlyThe Good Scents Company Information System
LogP1.413 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility21.2 g/LALOGPS
logP1.56ALOGPS
logP1.55ChemAxon
logS-0.73ALOGPS
pKa (Strongest Acidic)4.88ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity32.16 m³·mol⁻¹ChemAxon
Polarizability12.13 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]+123.42931661259
DarkChem[M-H]-120.56631661259
DeepCCS[M+H]+126.62330932474
DeepCCS[M-H]-123.70930932474
DeepCCS[M-2H]-160.28330932474
DeepCCS[M+Na]+135.2130932474
AllCCS[M+H]+127.432859911
AllCCS[M+H-H2O]+123.132859911
AllCCS[M+NH4]+131.532859911
AllCCS[M+Na]+132.732859911
AllCCS[M-H]-126.132859911
AllCCS[M+Na-2H]-129.432859911
AllCCS[M+HCOO]-133.032859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-Methyl-3-pentenoic acidC\C=C/C(C)C(O)=O1894.3Standard polar33892256
2-Methyl-3-pentenoic acidC\C=C/C(C)C(O)=O910.6Standard non polar33892256
2-Methyl-3-pentenoic acidC\C=C/C(C)C(O)=O947.7Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2-Methyl-3-pentenoic acid,1TMS,isomer #1C/C=C\C(C)C(=O)O[Si](C)(C)C995.6Semi standard non polar33892256
2-Methyl-3-pentenoic acid,1TBDMS,isomer #1C/C=C\C(C)C(=O)O[Si](C)(C)C(C)(C)C1218.2Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-Methyl-3-pentenoic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-016u-9000000000-65851551fc2426ee31ac2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Methyl-3-pentenoic acid GC-MS (1 TMS) - 70eV, Positivesplash10-00y0-9200000000-c8d6e7250a7e2beb90232017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Methyl-3-pentenoic 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 - 2-Methyl-3-pentenoic acid 10V, Positive-QTOFsplash10-014j-9500000000-c560eda9c571cd6346d92017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-3-pentenoic acid 20V, Positive-QTOFsplash10-014j-9100000000-c0b6a64b6dab9b8a8f642017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-3-pentenoic acid 40V, Positive-QTOFsplash10-014l-9000000000-bd7929da38c876d23cff2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-3-pentenoic acid 10V, Negative-QTOFsplash10-03di-2900000000-d23e301e012476a3357c2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-3-pentenoic acid 20V, Negative-QTOFsplash10-02t9-9500000000-fa0da667c55699f34c112017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-3-pentenoic acid 40V, Negative-QTOFsplash10-014i-9000000000-fbe108f8c659c1278d412017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-3-pentenoic acid 10V, Positive-QTOFsplash10-014i-9000000000-e93be4a020face81d9dd2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-3-pentenoic acid 20V, Positive-QTOFsplash10-014l-9000000000-ac9d52bee47f03b1c3732021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-3-pentenoic acid 40V, Positive-QTOFsplash10-00kf-9000000000-73a15f95b901ac2c2bc52021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-3-pentenoic acid 10V, Negative-QTOFsplash10-03di-1900000000-d014aeabef634afa57152021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-3-pentenoic acid 20V, Negative-QTOFsplash10-01ot-9300000000-71b8fcc3cf64deeb55102021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-3-pentenoic acid 40V, Negative-QTOFsplash10-0006-9000000000-f829d771e8d9bbf0c14f2021-09-25Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart 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
  • 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 IDFDB008177
KNApSAcK IDNot Available
Chemspider ID32700710
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound71587183
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1036341
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.