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Showing metabocard for 2,5-Dihydro-2,4-dimethyloxazole (HMDB0040518)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 02:04:29 UTC
Update Date2023-02-21 17:28:18 UTC
HMDB IDHMDB0040518
Secondary Accession Numbers
  • HMDB40518
Metabolite Identification
Common Name2,5-Dihydro-2,4-dimethyloxazole
Description2,5-Dihydro-2,4-dimethyloxazole belongs to the class of organic compounds known as oxazolines. These are organic compounds containing 1,3-oxazoline, a five-membered ring with a nitrogen and an oxygen atoms at the 1- and 3-position, respectively. Additionally, it contains two double bonds. 2,5-Dihydro-2,4-dimethyloxazole is a boiled beef tasting compound. Based on a literature review very few articles have been published on 2,5-Dihydro-2,4-dimethyloxazole.
Structure
Data?1677000498
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0040518 (2,5-Dihydro-2,4-dimethyloxazole)


  Mrv0541 05061311552D          

  7  7  0  0  0  0            999 V2000
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  2  1  0  0  0  0
  6  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  3  1  0  0  0  0
  7  5  1  0  0  0  0
M  END
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3D MOL for HMDB0040518 (2,5-Dihydro-2,4-dimethyloxazole)

HMDB0040518
     RDKit          3D
2,5-Dihydro-2,4-dimethyloxazole
 16 16  0  0  0  0  0  0  0  0999 V2000
    2.3343    0.8030    0.2048 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9836    0.2122   -0.0204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1319    0.8369    0.0604 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1753   -0.1046   -0.2300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4598    0.2559    0.4572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6330   -1.2988    0.1868 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6597   -1.2187   -0.3826 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6942    0.6305    1.2512 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3842    1.8624   -0.0955 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0923    0.2751   -0.4387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3005   -0.1413   -1.3319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7252    1.2912    0.1186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3316    0.2583    1.5378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2590   -0.4131    0.0948 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3568   -1.9274    0.0599 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5112   -1.3216   -1.4725 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  1  0
  7  2  1  0
  1  8  1  0
  1  9  1  0
  1 10  1  0
  4 11  1  0
  5 12  1  0
  5 13  1  0
  5 14  1  0
  7 15  1  0
  7 16  1  0
M  END
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3D SDF for HMDB0040518 (2,5-Dihydro-2,4-dimethyloxazole)


  Mrv0541 05061311552D          

  7  7  0  0  0  0            999 V2000
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  2  1  0  0  0  0
  6  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  3  1  0  0  0  0
  7  5  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040518

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1OCC(C)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C5H9NO/c1-4-3-7-5(2)6-4/h5H,3H2,1-2H3

> <INCHI_KEY>
XHHACWPFKDHDGD-UHFFFAOYSA-N

> <FORMULA>
C5H9NO

> <MOLECULAR_WEIGHT>
99.1311

> <EXACT_MASS>
99.068413915

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
10.86654666489719

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,4-dimethyl-2,5-dihydro-1,3-oxazole

> <ALOGPS_LOGP>
0.41

> <JCHEM_LOGP>
0.3366047276666667

> <ALOGPS_LOGS>
-0.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
2.391938686329832

> <JCHEM_POLAR_SURFACE_AREA>
21.59

> <JCHEM_REFRACTIVITY>
27.284799999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.52e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,4-dimethyl-2,5-dihydro-1,3-oxazole

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0040518 (2,5-Dihydro-2,4-dimethyloxazole)

HMDB0040518
     RDKit          3D
2,5-Dihydro-2,4-dimethyloxazole
 16 16  0  0  0  0  0  0  0  0999 V2000
    2.3343    0.8030    0.2048 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9836    0.2122   -0.0204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1319    0.8369    0.0604 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1753   -0.1046   -0.2300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4598    0.2559    0.4572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6330   -1.2988    0.1868 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6597   -1.2187   -0.3826 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6942    0.6305    1.2512 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3842    1.8624   -0.0955 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0923    0.2751   -0.4387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3005   -0.1413   -1.3319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7252    1.2912    0.1186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3316    0.2583    1.5378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2590   -0.4131    0.0948 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3568   -1.9274    0.0599 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5112   -1.3216   -1.4725 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  1  0
  7  2  1  0
  1  8  1  0
  1  9  1  0
  1 10  1  0
  4 11  1  0
  5 12  1  0
  5 13  1  0
  5 14  1  0
  7 15  1  0
  7 16  1  0
M  END
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PDB for HMDB0040518 (2,5-Dihydro-2,4-dimethyloxazole)

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       1.060   3.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.615  -1.536   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      -0.186   1.175   0.000  0.00  0.00           N+0
HETATM    7  O   UNK     0       1.830  -0.290   0.000  0.00  0.00           O+0
CONECT    1    4                                                            
CONECT    2    5                                                            
CONECT    3    4    7                                                       
CONECT    4    1    3    6                                                  
CONECT    5    2    6    7                                                  
CONECT    6    4    5                                                       
CONECT    7    3    5                                                       
MASTER        0    0    0    0    0    0    0    0    7    0   14    0
END
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3D PDB for HMDB0040518 (2,5-Dihydro-2,4-dimethyloxazole)

COMPND    HMDB0040518
HETATM    1  C1  UNL     1       2.334   0.803   0.205  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.984   0.212  -0.020  1.00  0.00           C  
HETATM    3  N1  UNL     1      -0.132   0.837   0.060  1.00  0.00           N  
HETATM    4  C3  UNL     1      -1.175  -0.105  -0.230  1.00  0.00           C  
HETATM    5  C4  UNL     1      -2.460   0.256   0.457  1.00  0.00           C  
HETATM    6  O1  UNL     1      -0.633  -1.299   0.187  1.00  0.00           O  
HETATM    7  C5  UNL     1       0.660  -1.219  -0.383  1.00  0.00           C  
HETATM    8  H1  UNL     1       2.694   0.630   1.251  1.00  0.00           H  
HETATM    9  H2  UNL     1       2.384   1.862  -0.095  1.00  0.00           H  
HETATM   10  H3  UNL     1       3.092   0.275  -0.439  1.00  0.00           H  
HETATM   11  H4  UNL     1      -1.301  -0.141  -1.332  1.00  0.00           H  
HETATM   12  H5  UNL     1      -2.725   1.291   0.119  1.00  0.00           H  
HETATM   13  H6  UNL     1      -2.332   0.258   1.538  1.00  0.00           H  
HETATM   14  H7  UNL     1      -3.259  -0.413   0.095  1.00  0.00           H  
HETATM   15  H8  UNL     1       1.357  -1.927   0.060  1.00  0.00           H  
HETATM   16  H9  UNL     1       0.511  -1.322  -1.472  1.00  0.00           H  
CONECT    1    2    8    9   10
CONECT    2    3    3    7
CONECT    3    4
CONECT    4    5    6   11
CONECT    5   12   13   14
CONECT    6    7
CONECT    7   15   16
END
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SMILES for HMDB0040518 (2,5-Dihydro-2,4-dimethyloxazole)

CC1OCC(C)=N1
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INCHI for HMDB0040518 (2,5-Dihydro-2,4-dimethyloxazole)

InChI=1S/C5H9NO/c1-4-3-7-5(2)6-4/h5H,3H2,1-2H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
2,4-Dimethyl-3-oxazolineHMDB
Chemical FormulaC5H9NO
Average Molecular Weight99.1311
Monoisotopic Molecular Weight99.068413915
IUPAC Name2,4-dimethyl-2,5-dihydro-1,3-oxazole
Traditional Name2,4-dimethyl-2,5-dihydro-1,3-oxazole
CAS Registry Number77311-02-5
SMILES
CC1OCC(C)=N1
InChI Identifier
InChI=1S/C5H9NO/c1-4-3-7-5(2)6-4/h5H,3H2,1-2H3
InChI KeyXHHACWPFKDHDGD-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as oxazolines. These are organic compounds containing 1,3-oxazoline, a five-membered ring with a nitrogen and an oxygen atoms at the 1- and 3-position, respectively. Additionally, it contains two double bonds.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassAzolines
Sub ClassOxazolines
Direct ParentOxazolines
Alternative Parents
Substituents
  • Oxazoline
  • Ketimine
  • Oxacycle
  • Azacycle
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Imine
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Source
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point141.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility2856 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP1.147 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility15.2 g/LALOGPS
logP0.41ALOGPS
logP0.34ChemAxon
logS-0.82ALOGPS
pKa (Strongest Basic)2.39ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area21.59 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity27.28 m³·mol⁻¹ChemAxon
Polarizability10.87 ųChemAxon
Number of Rings1ChemAxon
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]+120.93931661259
DarkChem[M-H]-115.26231661259
DeepCCS[M+H]+126.15530932474
DeepCCS[M-H]-123.35630932474
DeepCCS[M-2H]-159.72230932474
DeepCCS[M+Na]+134.4330932474
AllCCS[M+H]+120.232859911
AllCCS[M+H-H2O]+115.232859911
AllCCS[M+NH4]+124.832859911
AllCCS[M+Na]+126.232859911
AllCCS[M-H]-121.532859911
AllCCS[M+Na-2H]-124.832859911
AllCCS[M+HCOO]-128.432859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2,5-Dihydro-2,4-dimethyloxazoleCC1OCC(C)=N11193.9Standard polar33892256
2,5-Dihydro-2,4-dimethyloxazoleCC1OCC(C)=N1680.3Standard non polar33892256
2,5-Dihydro-2,4-dimethyloxazoleCC1OCC(C)=N1734.0Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2,5-Dihydro-2,4-dimethyloxazole GC-MS (Non-derivatized) - 70eV, Positivesplash10-005a-9000000000-e40dd6a583b35542dc742017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,5-Dihydro-2,4-dimethyloxazole 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-Dihydro-2,4-dimethyloxazole 10V, Positive-QTOFsplash10-0udi-1900000000-131c96a948d50c3cc37f2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,5-Dihydro-2,4-dimethyloxazole 20V, Positive-QTOFsplash10-0udi-3900000000-4807ab8204fb3507af302016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,5-Dihydro-2,4-dimethyloxazole 40V, Positive-QTOFsplash10-0006-9000000000-8337bc10ffa677e46b0e2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,5-Dihydro-2,4-dimethyloxazole 10V, Negative-QTOFsplash10-0002-9000000000-47b5735c7130349de1652016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,5-Dihydro-2,4-dimethyloxazole 20V, Negative-QTOFsplash10-0002-9000000000-edab4139766797310dc32016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,5-Dihydro-2,4-dimethyloxazole 40V, Negative-QTOFsplash10-00l6-9000000000-4cbb63ae752247e84cc72016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,5-Dihydro-2,4-dimethyloxazole 10V, Positive-QTOFsplash10-0udi-5900000000-3e51d08d4a57ccc7c4ad2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,5-Dihydro-2,4-dimethyloxazole 20V, Positive-QTOFsplash10-0a4l-9000000000-06e57c35b07c640f50262021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,5-Dihydro-2,4-dimethyloxazole 40V, Positive-QTOFsplash10-0006-9000000000-d56db39fe1647377afc92021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,5-Dihydro-2,4-dimethyloxazole 10V, Negative-QTOFsplash10-006t-9000000000-ab8fafd7adff581869942021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,5-Dihydro-2,4-dimethyloxazole 20V, Negative-QTOFsplash10-00r5-9000000000-a254047d49f3500ce6bc2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,5-Dihydro-2,4-dimethyloxazole 40V, Negative-QTOFsplash10-0006-9000000000-a3d6813945238dd660d12021-09-24Wishart 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
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 IDFDB020284
KNApSAcK IDNot Available
Chemspider ID48440
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound53654
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1583261
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .