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Showing metabocard for 3-Methylpyrrolo[1,2-a]pyrazine (HMDB0033172)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:54:10 UTC
Update Date2023-02-21 17:23:11 UTC
HMDB IDHMDB0033172
Secondary Accession Numbers
  • HMDB33172
Metabolite Identification
Common Name3-Methylpyrrolo[1,2-a]pyrazine
Description3-Methylpyrrolo[1,2-a]pyrazine belongs to the class of organic compounds known as pyrrolotriazines. Pyrrolotriazines are compounds containing a pyrrolotriazine moiety, which consists of a pyrrole ring fused to a triazine ring. Pyrrole is 5-membered ring consisting of four carbon atoms and one nitrogen atom. Triazine is a 6-membered ring consisting of three carbon atoms and three nitrogen centers. Based on a literature review a significant number of articles have been published on 3-Methylpyrrolo[1,2-a]pyrazine.
Structure
Data?1677000191
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0033172 (3-Methylpyrrolo[1,2-a]pyrazine)


  Mrv0541 05061306582D          

 10 11  0  0  0  0            999 V2000
    2.7845    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    2.3479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.1104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  2  2  0  0  0  0
  6  1  1  0  0  0  0
  6  5  2  0  0  0  0
  7  3  2  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10  4  1  0  0  0  0
 10  5  1  0  0  0  0
 10  7  1  0  0  0  0
M  END
Download

3D MOL for HMDB0033172 (3-Methylpyrrolo[1,2-a]pyrazine)

HMDB0033172
     RDKit          3D
3-Methylpyrrolo[1,2-a]pyrazine
 17 18  0  0  0  0  0  0  0  0999 V2000
   -3.0693   -0.1460   -0.1505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5961   -0.2628   -0.2867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7028    0.4395    0.4964 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6445    0.2926    0.3270 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7089    0.8444    0.9409 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8833    0.3653    0.4003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5249   -0.5215   -0.5913 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1280   -0.5367   -0.6032 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2495   -1.2172   -1.3618 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0578   -1.0840   -1.2080 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5233   -0.1970   -1.1756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3750    0.8091    0.3184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5053   -0.9922    0.4448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0701    1.1108    1.2492 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6509    1.5740    1.7579 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9051    0.6041    0.6638 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2045   -1.0824   -1.2217 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  2  0
  8  9  1  0
  9 10  2  0
 10  2  1  0
  8  4  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  3 14  1  0
  5 15  1  0
  6 16  1  0
  7 17  1  0
M  END
Download

3D SDF for HMDB0033172 (3-Methylpyrrolo[1,2-a]pyrazine)


  Mrv0541 05061306582D          

 10 11  0  0  0  0            999 V2000
    2.7845    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    2.3479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.1104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  2  2  0  0  0  0
  6  1  1  0  0  0  0
  6  5  2  0  0  0  0
  7  3  2  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10  4  1  0  0  0  0
 10  5  1  0  0  0  0
 10  7  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033172

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=CN2C=CC=C2N=N1

> <INCHI_IDENTIFIER>
InChI=1S/C7H7N3/c1-6-5-10-4-2-3-7(10)9-8-6/h2-5H,1H3

> <INCHI_KEY>
HSNADAQXGQFCHK-UHFFFAOYSA-N

> <FORMULA>
C7H7N3

> <MOLECULAR_WEIGHT>
133.1506

> <EXACT_MASS>
133.063997239

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
13.693382207436814

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-methylpyrrolo[2,1-c][1,2,4]triazine

> <ALOGPS_LOGP>
0.90

> <JCHEM_LOGP>
-0.08885035833333313

> <ALOGPS_LOGS>
-0.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-0.44738912596897495

> <JCHEM_POLAR_SURFACE_AREA>
30.19

> <JCHEM_REFRACTIVITY>
40.3912

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.88e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-methylpyrrolo[2,1-c][1,2,4]triazine

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0033172 (3-Methylpyrrolo[1,2-a]pyrazine)

HMDB0033172
     RDKit          3D
3-Methylpyrrolo[1,2-a]pyrazine
 17 18  0  0  0  0  0  0  0  0999 V2000
   -3.0693   -0.1460   -0.1505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5961   -0.2628   -0.2867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7028    0.4395    0.4964 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6445    0.2926    0.3270 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7089    0.8444    0.9409 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8833    0.3653    0.4003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5249   -0.5215   -0.5913 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1280   -0.5367   -0.6032 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2495   -1.2172   -1.3618 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0578   -1.0840   -1.2080 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5233   -0.1970   -1.1756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3750    0.8091    0.3184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5053   -0.9922    0.4448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0701    1.1108    1.2492 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6509    1.5740    1.7579 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9051    0.6041    0.6638 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2045   -1.0824   -1.2217 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  2  0
  8  9  1  0
  9 10  2  0
 10  2  1  0
  8  4  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  3 14  1  0
  5 15  1  0
  6 16  1  0
  7 17  1  0
M  END
Download

PDB for HMDB0033172 (3-Methylpyrrolo[1,2-a]pyrazine)

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       5.198   1.303   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.173   2.843   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.268   4.089   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.268   1.597   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.530   1.303   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.864   2.073   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.197   3.613   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       3.864   3.613   0.000  0.00  0.00           N+0
HETATM    9  N   UNK     0       2.530   4.383   0.000  0.00  0.00           N+0
HETATM   10  N   UNK     0       1.197   2.073   0.000  0.00  0.00           N+0
CONECT    1    6                                                            
CONECT    2    3    4                                                       
CONECT    3    2    7                                                       
CONECT    4    2   10                                                       
CONECT    5    6   10                                                       
CONECT    6    1    5    8                                                  
CONECT    7    3    9   10                                                  
CONECT    8    6    9                                                       
CONECT    9    7    8                                                       
CONECT   10    4    5    7                                                  
MASTER        0    0    0    0    0    0    0    0   10    0   22    0
END
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3D PDB for HMDB0033172 (3-Methylpyrrolo[1,2-a]pyrazine)

COMPND    HMDB0033172
HETATM    1  C1  UNL     1      -3.069  -0.146  -0.150  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.596  -0.263  -0.287  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.703   0.440   0.496  1.00  0.00           C  
HETATM    4  N1  UNL     1       0.645   0.293   0.327  1.00  0.00           N  
HETATM    5  C4  UNL     1       1.709   0.844   0.941  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.883   0.365   0.400  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.525  -0.522  -0.591  1.00  0.00           C  
HETATM    8  C7  UNL     1       1.128  -0.537  -0.603  1.00  0.00           C  
HETATM    9  N2  UNL     1       0.250  -1.217  -1.362  1.00  0.00           N  
HETATM   10  N3  UNL     1      -1.058  -1.084  -1.208  1.00  0.00           N  
HETATM   11  H1  UNL     1      -3.523  -0.197  -1.176  1.00  0.00           H  
HETATM   12  H2  UNL     1      -3.375   0.809   0.318  1.00  0.00           H  
HETATM   13  H3  UNL     1      -3.505  -0.992   0.445  1.00  0.00           H  
HETATM   14  H4  UNL     1      -1.070   1.111   1.249  1.00  0.00           H  
HETATM   15  H5  UNL     1       1.651   1.574   1.758  1.00  0.00           H  
HETATM   16  H6  UNL     1       3.905   0.604   0.664  1.00  0.00           H  
HETATM   17  H7  UNL     1       3.204  -1.082  -1.222  1.00  0.00           H  
CONECT    1    2   11   12   13
CONECT    2    3    3   10
CONECT    3    4   14
CONECT    4    5    8
CONECT    5    6    6   15
CONECT    6    7   16
CONECT    7    8    8   17
CONECT    8    9
CONECT    9   10   10
END
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SMILES for HMDB0033172 (3-Methylpyrrolo[1,2-a]pyrazine)

CC1=CN2C=CC=C2N=N1
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INCHI for HMDB0033172 (3-Methylpyrrolo[1,2-a]pyrazine)

InChI=1S/C7H7N3/c1-6-5-10-4-2-3-7(10)9-8-6/h2-5H,1H3
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View in JSmolView NMR AssignmentsView Stereo Labels
SynonymsNot Available
Chemical FormulaC7H7N3
Average Molecular Weight133.1506
Monoisotopic Molecular Weight133.063997239
IUPAC Name3-methylpyrrolo[2,1-c][1,2,4]triazine
Traditional Name3-methylpyrrolo[2,1-c][1,2,4]triazine
CAS Registry Number64608-61-3
SMILES
CC1=CN2C=CC=C2N=N1
InChI Identifier
InChI=1S/C7H7N3/c1-6-5-10-4-2-3-7(10)9-8-6/h2-5H,1H3
InChI KeyHSNADAQXGQFCHK-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as pyrrolotriazines. Pyrrolotriazines are compounds containing a pyrrolotriazine moiety, which consists of a pyrrole ring fused to a triazine ring. Pyrrole is 5-membered ring consisting of four carbon atoms and one nitrogen atom. Triazine is a 6-membered ring consisting of three carbon atoms and three nitrogen centers.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPyrrolotriazines
Sub ClassNot Available
Direct ParentPyrrolotriazines
Alternative Parents
Substituents
  • Pyrrolotriazine
  • 1,2,4-triazine
  • Triazine
  • Heteroaromatic compound
  • Pyrrole
  • Azacycle
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
Role
Biological role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point76 - 81 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility1445 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility38.8 g/LALOGPS
logP0.9ALOGPS
logP-0.089ChemAxon
logS-0.54ALOGPS
pKa (Strongest Basic)-0.45ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area30.19 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity40.39 m³·mol⁻¹ChemAxon
Polarizability13.69 ųChemAxon
Number of Rings2ChemAxon
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]+126.32531661259
DarkChem[M-H]-123.49131661259
DeepCCS[M+H]+125.20330932474
DeepCCS[M-H]-121.66930932474
DeepCCS[M-2H]-159.00930932474
DeepCCS[M+Na]+134.04430932474
AllCCS[M+H]+126.332859911
AllCCS[M+H-H2O]+121.432859911
AllCCS[M+NH4]+130.832859911
AllCCS[M+Na]+132.132859911
AllCCS[M-H]-125.232859911
AllCCS[M+Na-2H]-126.432859911
AllCCS[M+HCOO]-127.832859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
3-Methylpyrrolo[1,2-a]pyrazineCC1=CN2C=CC=C2N=N11967.8Standard polar33892256
3-Methylpyrrolo[1,2-a]pyrazineCC1=CN2C=CC=C2N=N11321.5Standard non polar33892256
3-Methylpyrrolo[1,2-a]pyrazineCC1=CN2C=CC=C2N=N11430.5Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 3-Methylpyrrolo[1,2-a]pyrazine GC-MS (Non-derivatized) - 70eV, Positivesplash10-001i-2900000000-eb4d65e330c0248d2f9f2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Methylpyrrolo[1,2-a]pyrazine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Methylpyrrolo[1,2-a]pyrazine 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-Methylpyrrolo[1,2-a]pyrazine 10V, Positive-QTOFsplash10-001i-0900000000-183986996d825c9bab612016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methylpyrrolo[1,2-a]pyrazine 20V, Positive-QTOFsplash10-001i-0900000000-183986996d825c9bab612016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methylpyrrolo[1,2-a]pyrazine 40V, Positive-QTOFsplash10-001i-2900000000-696dd55a750c4bc7532b2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methylpyrrolo[1,2-a]pyrazine 10V, Negative-QTOFsplash10-001i-0900000000-1e1b9171b2e7ed44be472016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methylpyrrolo[1,2-a]pyrazine 20V, Negative-QTOFsplash10-001i-2900000000-049ed5505a88a258153e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methylpyrrolo[1,2-a]pyrazine 40V, Negative-QTOFsplash10-053r-2900000000-ac22d01eeec7526199412016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methylpyrrolo[1,2-a]pyrazine 10V, Negative-QTOFsplash10-001i-0900000000-f16d5c9c314e0096b2522021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methylpyrrolo[1,2-a]pyrazine 20V, Negative-QTOFsplash10-001i-2900000000-143350680d9d97c0f6a52021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methylpyrrolo[1,2-a]pyrazine 40V, Negative-QTOFsplash10-0f89-3900000000-68f79bef1c11f82ed2182021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methylpyrrolo[1,2-a]pyrazine 10V, Positive-QTOFsplash10-001i-0900000000-8f1d9be6c51d44a624d72021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methylpyrrolo[1,2-a]pyrazine 20V, Positive-QTOFsplash10-001i-1900000000-2f9608ddba4da94a66572021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methylpyrrolo[1,2-a]pyrazine 40V, Positive-QTOFsplash10-0ue9-9200000000-f038ba58d6207562054e2021-09-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H 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+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 IDFDB011181
KNApSAcK IDNot Available
Chemspider ID30776979
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound58661804
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1630511
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.. .