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Showing metabocard for 2,3-Dihydro-1H-pyrrolizine-5-carboxaldehyde (HMDB0040008)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 01:33:32 UTC
Update Date2023-02-21 17:27:23 UTC
HMDB IDHMDB0040008
Secondary Accession Numbers
  • HMDB40008
Metabolite Identification
Common Name2,3-Dihydro-1H-pyrrolizine-5-carboxaldehyde
Description2,3-Dihydro-1H-pyrrolizine-5-carboxaldehyde belongs to the class of organic compounds known as pyrrolizines. Pyrrolizines are compounds containing a pyrrolizine moiety, which consists of a pyrrole ring fused to a pyrrolidine ring. Based on a literature review very few articles have been published on 2,3-Dihydro-1H-pyrrolizine-5-carboxaldehyde.
Structure
Data?1677000443
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0040008 (2,3-Dihydro-1H-pyrrolizine-5-carboxaldehyde)


  Mrv0541 05061311342D          

 10 11  0  0  0  0            999 V2000
   -0.4849    1.4924    0.0000 C   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
    1.5692    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0542    1.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8242    2.9445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5692    2.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846    1.9049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2721    3.5576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  1  1  0  0  0  0
  7  2  1  0  0  0  0
  7  3  2  0  0  0  0
  8  4  2  0  0  0  0
  8  6  1  0  0  0  0
  9  5  1  0  0  0  0
  9  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  6  2  0  0  0  0
M  END
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3D MOL for HMDB0040008 (2,3-Dihydro-1H-pyrrolizine-5-carboxaldehyde)

HMDB0040008
     RDKit          3D
2,3-Dihydro-1H-pyrrolizine-5-carboxaldehyde
 19 20  0  0  0  0  0  0  0  0999 V2000
    3.8676   -0.3868    0.1676 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7022   -0.8218    0.0075 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5471    0.0997    0.0778 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6522    1.4518    0.3146 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3687    1.9436    0.3027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4844    0.8854    0.0601 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2494   -0.2219   -0.0729 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5975   -1.3931   -0.3341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9968   -0.8957    0.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9458    0.5948   -0.0975 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5670   -1.8658   -0.1794 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5703    1.9983    0.4753 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1008    2.9997    0.4617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2758   -2.2298    0.2943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5289   -1.6977   -1.3866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2817   -1.2354    1.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7002   -1.3017   -0.7500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2677    0.9676   -1.0938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5464    1.1088    0.6783 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  7  3  1  0
 10  6  1  0
  2 11  1  0
  4 12  1  0
  5 13  1  0
  8 14  1  0
  8 15  1  0
  9 16  1  0
  9 17  1  0
 10 18  1  0
 10 19  1  0
M  END
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3D SDF for HMDB0040008 (2,3-Dihydro-1H-pyrrolizine-5-carboxaldehyde)


  Mrv0541 05061311342D          

 10 11  0  0  0  0            999 V2000
   -0.4849    1.4924    0.0000 C   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
    1.5692    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0542    1.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8242    2.9445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5692    2.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846    1.9049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2721    3.5576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  1  1  0  0  0  0
  7  2  1  0  0  0  0
  7  3  2  0  0  0  0
  8  4  2  0  0  0  0
  8  6  1  0  0  0  0
  9  5  1  0  0  0  0
  9  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  6  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040008

> <DATABASE_NAME>
hmdb

> <SMILES>
O=CC1=CC=C2CCCN12

> <INCHI_IDENTIFIER>
InChI=1S/C8H9NO/c10-6-8-4-3-7-2-1-5-9(7)8/h3-4,6H,1-2,5H2

> <INCHI_KEY>
XDRGCZAFSAFSLR-UHFFFAOYSA-N

> <FORMULA>
C8H9NO

> <MOLECULAR_WEIGHT>
135.1632

> <EXACT_MASS>
135.068413915

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
14.565317418760397

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,3-dihydro-1H-pyrrolizine-5-carbaldehyde

> <ALOGPS_LOGP>
1.22

> <JCHEM_LOGP>
1.1578602976666665

> <ALOGPS_LOGS>
-1.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.496153089857778

> <JCHEM_POLAR_SURFACE_AREA>
22

> <JCHEM_REFRACTIVITY>
40.11709999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.54e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6,7-dihydro-5H-pyrrolizine-3-carbaldehyde

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0040008 (2,3-Dihydro-1H-pyrrolizine-5-carboxaldehyde)

HMDB0040008
     RDKit          3D
2,3-Dihydro-1H-pyrrolizine-5-carboxaldehyde
 19 20  0  0  0  0  0  0  0  0999 V2000
    3.8676   -0.3868    0.1676 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7022   -0.8218    0.0075 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5471    0.0997    0.0778 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6522    1.4518    0.3146 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3687    1.9436    0.3027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4844    0.8854    0.0601 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2494   -0.2219   -0.0729 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5975   -1.3931   -0.3341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9968   -0.8957    0.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9458    0.5948   -0.0975 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5670   -1.8658   -0.1794 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5703    1.9983    0.4753 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1008    2.9997    0.4617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2758   -2.2298    0.2943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5289   -1.6977   -1.3866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2817   -1.2354    1.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7002   -1.3017   -0.7500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2677    0.9676   -1.0938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5464    1.1088    0.6783 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  7  3  1  0
 10  6  1  0
  2 11  1  0
  4 12  1  0
  5 13  1  0
  8 14  1  0
  8 15  1  0
  9 16  1  0
  9 17  1  0
 10 18  1  0
 10 19  1  0
M  END
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PDB for HMDB0040008 (2,3-Dihydro-1H-pyrrolizine-5-carboxaldehyde)

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      -0.905   2.786   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.929   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.835   2.786   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   4.032   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.405   5.496   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.465   2.016   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.929   4.032   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       1.465   3.556   0.000  0.00  0.00           N+0
HETATM   10  O   UNK     0       2.375   6.641   0.000  0.00  0.00           O+0
CONECT    1    2    5                                                       
CONECT    2    1    7                                                       
CONECT    3    4    7                                                       
CONECT    4    3    8                                                       
CONECT    5    1    9                                                       
CONECT    6    8   10                                                       
CONECT    7    2    3    9                                                  
CONECT    8    4    6    9                                                  
CONECT    9    5    7    8                                                  
CONECT   10    6                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   22    0
END
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3D PDB for HMDB0040008 (2,3-Dihydro-1H-pyrrolizine-5-carboxaldehyde)

COMPND    HMDB0040008
HETATM    1  O1  UNL     1       3.868  -0.387   0.168  1.00  0.00           O  
HETATM    2  C1  UNL     1       2.702  -0.822   0.007  1.00  0.00           C  
HETATM    3  C2  UNL     1       1.547   0.100   0.078  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.652   1.452   0.315  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.369   1.944   0.303  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.484   0.885   0.060  1.00  0.00           C  
HETATM    7  N1  UNL     1       0.249  -0.222  -0.073  1.00  0.00           N  
HETATM    8  C6  UNL     1      -0.598  -1.393  -0.334  1.00  0.00           C  
HETATM    9  C7  UNL     1      -1.997  -0.896   0.022  1.00  0.00           C  
HETATM   10  C8  UNL     1      -1.946   0.595  -0.098  1.00  0.00           C  
HETATM   11  H1  UNL     1       2.567  -1.866  -0.179  1.00  0.00           H  
HETATM   12  H2  UNL     1       2.570   1.998   0.475  1.00  0.00           H  
HETATM   13  H3  UNL     1       0.101   3.000   0.462  1.00  0.00           H  
HETATM   14  H4  UNL     1      -0.276  -2.230   0.294  1.00  0.00           H  
HETATM   15  H5  UNL     1      -0.529  -1.698  -1.387  1.00  0.00           H  
HETATM   16  H6  UNL     1      -2.282  -1.235   1.052  1.00  0.00           H  
HETATM   17  H7  UNL     1      -2.700  -1.302  -0.750  1.00  0.00           H  
HETATM   18  H8  UNL     1      -2.268   0.968  -1.094  1.00  0.00           H  
HETATM   19  H9  UNL     1      -2.546   1.109   0.678  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   11
CONECT    3    4    4    7
CONECT    4    5   12
CONECT    5    6    6   13
CONECT    6    7   10
CONECT    7    8
CONECT    8    9   14   15
CONECT    9   10   16   17
CONECT   10   18   19
END
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SMILES for HMDB0040008 (2,3-Dihydro-1H-pyrrolizine-5-carboxaldehyde)

O=CC1=CC=C2CCCN12
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INCHI for HMDB0040008 (2,3-Dihydro-1H-pyrrolizine-5-carboxaldehyde)

InChI=1S/C8H9NO/c10-6-8-4-3-7-2-1-5-9(7)8/h3-4,6H,1-2,5H2
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
5-Formyl-2,3-dihydro-1H-pyrrolizineHMDB
Chemical FormulaC8H9NO
Average Molecular Weight135.1632
Monoisotopic Molecular Weight135.068413915
IUPAC Name2,3-dihydro-1H-pyrrolizine-5-carbaldehyde
Traditional Name6,7-dihydro-5H-pyrrolizine-3-carbaldehyde
CAS Registry Number6225-59-8
SMILES
O=CC1=CC=C2CCCN12
InChI Identifier
InChI=1S/C8H9NO/c10-6-8-4-3-7-2-1-5-9(7)8/h3-4,6H,1-2,5H2
InChI KeyXDRGCZAFSAFSLR-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as pyrrolizines. Pyrrolizines are compounds containing a pyrrolizine moiety, which consists of a pyrrole ring fused to a pyrrolidine ring.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPyrrolizines
Sub ClassNot Available
Direct ParentPyrrolizines
Alternative Parents
Substituents
  • Pyrrolizine
  • Aryl-aldehyde
  • Substituted pyrrole
  • Heteroaromatic compound
  • Pyrrole
  • Azacycle
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Aldehyde
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
Role
Biological role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility1.54 g/LALOGPS
logP1.22ALOGPS
logP1.16ChemAxon
logS-1.9ALOGPS
pKa (Strongest Basic)-7.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area22 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity40.12 m³·mol⁻¹ChemAxon
Polarizability14.57 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]+126.32431661259
DarkChem[M-H]-124.99231661259
DeepCCS[M-2H]-163.39730932474
DeepCCS[M+Na]+138.39930932474
AllCCS[M+H]+127.132859911
AllCCS[M+H-H2O]+122.332859911
AllCCS[M+NH4]+131.632859911
AllCCS[M+Na]+132.932859911
AllCCS[M-H]-127.632859911
AllCCS[M+Na-2H]-128.732859911
AllCCS[M+HCOO]-130.032859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2,3-Dihydro-1H-pyrrolizine-5-carboxaldehydeO=CC1=CC=C2CCCN121919.8Standard polar33892256
2,3-Dihydro-1H-pyrrolizine-5-carboxaldehydeO=CC1=CC=C2CCCN121307.9Standard non polar33892256
2,3-Dihydro-1H-pyrrolizine-5-carboxaldehydeO=CC1=CC=C2CCCN121361.5Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2,3-Dihydro-1H-pyrrolizine-5-carboxaldehyde GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4r-5900000000-930f8c76a329dc84f6d32017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,3-Dihydro-1H-pyrrolizine-5-carboxaldehyde 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 - 2,3-Dihydro-1H-pyrrolizine-5-carboxaldehyde 10V, Positive-QTOFsplash10-000i-0900000000-c033d98cbdf5b5d6cbf62017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3-Dihydro-1H-pyrrolizine-5-carboxaldehyde 20V, Positive-QTOFsplash10-052r-0900000000-2aaa50019f79d029aa532017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3-Dihydro-1H-pyrrolizine-5-carboxaldehyde 40V, Positive-QTOFsplash10-0a4l-9600000000-c16d130d3439fdf1b5d62017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3-Dihydro-1H-pyrrolizine-5-carboxaldehyde 10V, Negative-QTOFsplash10-001i-0900000000-f56019a2fcc453dbecb72017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3-Dihydro-1H-pyrrolizine-5-carboxaldehyde 20V, Negative-QTOFsplash10-001i-0900000000-f5f5c17b96d0a4bdd0442017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3-Dihydro-1H-pyrrolizine-5-carboxaldehyde 40V, Negative-QTOFsplash10-0ldi-8900000000-4a5256b235d4eb8c9d212017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3-Dihydro-1H-pyrrolizine-5-carboxaldehyde 10V, Negative-QTOFsplash10-053r-0900000000-f35812d6ac4f29adcb042021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3-Dihydro-1H-pyrrolizine-5-carboxaldehyde 20V, Negative-QTOFsplash10-0a4i-1900000000-94ef293714234b0a44f02021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3-Dihydro-1H-pyrrolizine-5-carboxaldehyde 40V, Negative-QTOFsplash10-017i-9200000000-b498f62f8a5ed30e556b2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3-Dihydro-1H-pyrrolizine-5-carboxaldehyde 10V, Positive-QTOFsplash10-000i-0900000000-adb607939c98cdbcaa702021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3-Dihydro-1H-pyrrolizine-5-carboxaldehyde 20V, Positive-QTOFsplash10-052r-1900000000-dbcc926dc75849cb2c112021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3-Dihydro-1H-pyrrolizine-5-carboxaldehyde 40V, Positive-QTOFsplash10-004l-9100000000-3eaff1951a2fabee0ec32021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C 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 IDFDB019690
KNApSAcK IDNot Available
Chemspider ID4933547
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound6428138
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
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.. .