Hmdb loader

Showing metabocard for Isopropylpyrazine (HMDB0041570)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 03:15:49 UTC
Update Date2023-02-21 17:28:50 UTC
HMDB IDHMDB0041570
Secondary Accession Numbers
  • HMDB41570
Metabolite Identification
Common NameIsopropylpyrazine
DescriptionIsopropylpyrazine belongs to the class of organic compounds known as pyrazines. Pyrazines are compounds containing a pyrazine ring, which is a six-member aromatic heterocycle, that consists of two nitrogen atoms (at positions 1 and 4) and four carbon atoms. Isopropylpyrazine is a green, honey, and minty tasting compound. Based on a literature review very few articles have been published on Isopropylpyrazine.
Structure
Data?1677000530
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0041570 (Isopropylpyrazine)


  Mrv1652307201900082D          

  9  9  0  0  0  0            999 V2000
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   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  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
M  END
Download

3D MOL for HMDB0041570 (Isopropylpyrazine)

HMDB0041570
     RDKit          3D
Isopropylpyrazine
 19 19  0  0  0  0  0  0  0  0999 V2000
   -1.6425   -1.3157    0.2761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2417    0.0212   -0.3322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7716    1.1823    0.5147 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2571    0.0441   -0.3013 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9953    0.1817   -1.4549 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3401    0.2030   -1.4344 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0243    0.0905   -0.2822 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2771   -0.0470    0.8691 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9329   -0.0692    0.8570 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6404   -1.2308    1.3848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8988   -2.0997    0.0167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6268   -1.6625   -0.1022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5712    0.1279   -1.3734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5280    0.7901    1.1999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2810    1.9338   -0.1312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9261    1.6157    1.0853 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4339    0.2720   -2.3821 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1085    0.1046   -0.2366 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7589   -0.1420    1.8269 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  3 14  1  0
  3 15  1  0
  3 16  1  0
  5 17  1  0
  7 18  1  0
  8 19  1  0
M  END
Download

3D SDF for HMDB0041570 (Isopropylpyrazine)


  Mrv1652307201900082D          

  9  9  0  0  0  0            999 V2000
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   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  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041570

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)C1=NC=CN=C1

> <INCHI_IDENTIFIER>
InChI=1S/C7H10N2/c1-6(2)7-5-8-3-4-9-7/h3-6H,1-2H3

> <INCHI_KEY>
GIMBKDZNMKTZMG-UHFFFAOYSA-N

> <FORMULA>
C7H10N2

> <MOLECULAR_WEIGHT>
122.171

> <EXACT_MASS>
122.08439833

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
13.583326591305308

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(propan-2-yl)pyrazine

> <ALOGPS_LOGP>
1.15

> <JCHEM_LOGP>
0.9127932563333334

> <ALOGPS_LOGS>
-0.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
1.1248883786935693

> <JCHEM_POLAR_SURFACE_AREA>
25.78

> <JCHEM_REFRACTIVITY>
35.5371

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.98e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-isopropylpyrazine

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0041570 (Isopropylpyrazine)

HMDB0041570
     RDKit          3D
Isopropylpyrazine
 19 19  0  0  0  0  0  0  0  0999 V2000
   -1.6425   -1.3157    0.2761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2417    0.0212   -0.3322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7716    1.1823    0.5147 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2571    0.0441   -0.3013 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9953    0.1817   -1.4549 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3401    0.2030   -1.4344 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0243    0.0905   -0.2822 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2771   -0.0470    0.8691 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9329   -0.0692    0.8570 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6404   -1.2308    1.3848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8988   -2.0997    0.0167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6268   -1.6625   -0.1022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5712    0.1279   -1.3734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5280    0.7901    1.1999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2810    1.9338   -0.1312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9261    1.6157    1.0853 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4339    0.2720   -2.3821 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1085    0.1046   -0.2366 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7589   -0.1420    1.8269 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  3 14  1  0
  3 15  1  0
  3 16  1  0
  5 17  1  0
  7 18  1  0
  8 19  1  0
M  END
Download

PDB for HMDB0041570 (Isopropylpyrazine)

HEADER    PROTEIN                                 20-JUL-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUL-19         0                                  
HETATM    1  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       2.667   1.540   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8    4                                                       
MASTER        0    0    0    0    0    0    0    0    9    0   18    0
END
Download

3D PDB for HMDB0041570 (Isopropylpyrazine)

COMPND    HMDB0041570
HETATM    1  C1  UNL     1      -1.643  -1.316   0.276  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.242   0.021  -0.332  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.772   1.182   0.515  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.257   0.044  -0.301  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.995   0.182  -1.455  1.00  0.00           C  
HETATM    6  N1  UNL     1       2.340   0.203  -1.434  1.00  0.00           N  
HETATM    7  C6  UNL     1       3.024   0.091  -0.282  1.00  0.00           C  
HETATM    8  C7  UNL     1       2.277  -0.047   0.869  1.00  0.00           C  
HETATM    9  N2  UNL     1       0.933  -0.069   0.857  1.00  0.00           N  
HETATM   10  H1  UNL     1      -1.640  -1.231   1.385  1.00  0.00           H  
HETATM   11  H2  UNL     1      -0.899  -2.100   0.017  1.00  0.00           H  
HETATM   12  H3  UNL     1      -2.627  -1.663  -0.102  1.00  0.00           H  
HETATM   13  H4  UNL     1      -1.571   0.128  -1.373  1.00  0.00           H  
HETATM   14  H5  UNL     1      -2.528   0.790   1.200  1.00  0.00           H  
HETATM   15  H6  UNL     1      -2.281   1.934  -0.131  1.00  0.00           H  
HETATM   16  H7  UNL     1      -0.926   1.616   1.085  1.00  0.00           H  
HETATM   17  H8  UNL     1       0.434   0.272  -2.382  1.00  0.00           H  
HETATM   18  H9  UNL     1       4.109   0.105  -0.237  1.00  0.00           H  
HETATM   19  H10 UNL     1       2.759  -0.142   1.827  1.00  0.00           H  
CONECT    1    2   10   11   12
CONECT    2    3    4   13
CONECT    3   14   15   16
CONECT    4    5    5    9
CONECT    5    6   17
CONECT    6    7    7
CONECT    7    8   18
CONECT    8    9    9   19
END
Download

SMILES for HMDB0041570 (Isopropylpyrazine)

CC(C)C1=NC=CN=C1
Download

INCHI for HMDB0041570 (Isopropylpyrazine)

InChI=1S/C7H10N2/c1-6(2)7-5-8-3-4-9-7/h3-6H,1-2H3
Download
View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
(1-Methylethyl)-pyrazineHMDB
(1-Methylethyl)pyrazineHMDB
(1-Methylethyl)pyrazine, 9ciHMDB
2-(1-Methylethyl)-pyrazineHMDB
2-Isopropyl pyrazineHMDB
2-IsopropylpyrazineHMDB
FEMA 3940HMDB
Chemical FormulaC7H10N2
Average Molecular Weight122.171
Monoisotopic Molecular Weight122.08439833
IUPAC Name2-(propan-2-yl)pyrazine
Traditional Name2-isopropylpyrazine
CAS Registry Number29460-90-0
SMILES
CC(C)C1=NC=CN=C1
InChI Identifier
InChI=1S/C7H10N2/c1-6(2)7-5-8-3-4-9-7/h3-6H,1-2H3
InChI KeyGIMBKDZNMKTZMG-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as pyrazines. Pyrazines are compounds containing a pyrazine ring, which is a six-member aromatic heterocycle, that consists of two nitrogen atoms (at positions 1 and 4) and four carbon atoms.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassDiazines
Sub ClassPyrazines
Direct ParentPyrazines
Alternative Parents
Substituents
  • Pyrazine
  • Heteroaromatic compound
  • Azacycle
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationSource
ProcessNot Available
Role
Industrial applicationBiological role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point70.00 °C. @ 20.00 mm HgThe Good Scents Company Information System
Water Solubility6327 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP1.281 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility99.8 g/LALOGPS
logP1.15ALOGPS
logP0.91ChemAxon
logS-0.09ALOGPS
pKa (Strongest Basic)1.12ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area25.78 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity35.54 m³·mol⁻¹ChemAxon
Polarizability13.58 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]+124.57631661259
DarkChem[M-H]-122.09231661259
DeepCCS[M+H]+128.79330932474
DeepCCS[M-H]-125.50230932474
DeepCCS[M-2H]-162.5730932474
DeepCCS[M+Na]+137.72230932474
AllCCS[M+H]+124.832859911
AllCCS[M+H-H2O]+120.132859911
AllCCS[M+NH4]+129.332859911
AllCCS[M+Na]+130.632859911
AllCCS[M-H]-126.132859911
AllCCS[M+Na-2H]-128.332859911
AllCCS[M+HCOO]-130.832859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
IsopropylpyrazineCC(C)C1=NC=CN=C11351.9Standard polar33892256
IsopropylpyrazineCC(C)C1=NC=CN=C1939.4Standard non polar33892256
IsopropylpyrazineCC(C)C1=NC=CN=C11004.1Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Isopropylpyrazine GC-MS (Non-derivatized) - 70eV, Positivesplash10-059x-9300000000-a7d1632a4fa10d5b8e5c2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Isopropylpyrazine 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 - Isopropylpyrazine 10V, Positive-QTOFsplash10-00di-2900000000-93b3cc76c8e217c171092016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isopropylpyrazine 20V, Positive-QTOFsplash10-00di-2900000000-dbb80945f77e456c1d612016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isopropylpyrazine 40V, Positive-QTOFsplash10-014l-9000000000-fe081d8cf5effcd672252016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isopropylpyrazine 10V, Negative-QTOFsplash10-00di-0900000000-870367d8aa86f92244d82016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isopropylpyrazine 20V, Negative-QTOFsplash10-00di-1900000000-4589f5389268a15e32302016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isopropylpyrazine 40V, Negative-QTOFsplash10-014i-9100000000-2e5072bb5a7e1f41269d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isopropylpyrazine 10V, Positive-QTOFsplash10-00di-0900000000-750a6a054ffac1a910c62021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isopropylpyrazine 20V, Positive-QTOFsplash10-066r-9100000000-128754ba8c2fa32544432021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isopropylpyrazine 40V, Positive-QTOFsplash10-0uyi-9000000000-31b53bc3c05a31caaa282021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isopropylpyrazine 10V, Negative-QTOFsplash10-00di-0900000000-f917b7eaee02fed474b82021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isopropylpyrazine 20V, Negative-QTOFsplash10-00di-3900000000-03d6c07c76ee361cb3742021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isopropylpyrazine 40V, Negative-QTOFsplash10-00mo-9100000000-41d5f8280d820bb7ddbd2021-09-23Wishart 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 IDFDB021560
KNApSAcK IDNot Available
Chemspider ID31832
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound34590
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1045581
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.. .