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Showing metabocard for 2-(1-Propenyl)-delta1-piperideine (HMDB0033365)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 18:04:51 UTC
Update Date2023-02-21 17:23:16 UTC
HMDB IDHMDB0033365
Secondary Accession Numbers
  • HMDB33365
Metabolite Identification
Common Name2-(1-Propenyl)-delta1-piperideine
Description2-(1-Propenyl)-delta1-piperideine belongs to the class of organic compounds known as tetrahydropyridines. These are derivatives of pyridine in which two double bonds in the pyridine moiety are reduced by adding four hydrogen atoms. 2-(1-Propenyl)-delta1-piperideine has been detected, but not quantified in, fruits. This could make 2-(1-propenyl)-delta1-piperideine a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2-(1-Propenyl)-delta1-piperideine.
Structure
Data?1677000196
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0033365 (2-(1-Propenyl)-delta1-piperideine)


  Mrv0541 05061307052D          

  9  9  0  0  0  0            999 V2000
    2.1434    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
    0.0000    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
    0.7145    2.0625    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
    1.4289    0.0000    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
  2  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  2  2  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  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
M  END
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3D MOL for HMDB0033365 (2-(1-Propenyl)-delta1-piperideine)

HMDB0033365
     RDKit          3D
2-(1-Propenyl)-delta1-piperideine
 22 22  0  0  0  0  0  0  0  0999 V2000
   -2.6940    0.7843    0.4469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6722   -0.2211   -0.6117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5442   -0.7575   -1.0201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2615   -0.3636   -0.4248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1497    0.4953    0.4977 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0450    0.9585    1.1541 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2424    0.5881    0.3157 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0856   -0.9103    0.0321 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9757   -1.0286   -0.9550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7461    1.1455    0.6477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3286    0.4377    1.4310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1491    1.7312    0.1862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6328   -0.5144   -1.0556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5515   -1.4971   -1.8021 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1871    0.4995    2.1571 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0002    2.0703    1.2365 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2002    0.8084    0.7977 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1344    1.1213   -0.6713 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0301   -1.3362   -0.3032 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7472   -1.3671    0.9909 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7902   -2.1063   -1.1398 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2915   -0.5380   -1.9099 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  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  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
  6 15  1  0
  6 16  1  0
  7 17  1  0
  7 18  1  0
  8 19  1  0
  8 20  1  0
  9 21  1  0
  9 22  1  0
M  END
Download

3D SDF for HMDB0033365 (2-(1-Propenyl)-delta1-piperideine)


  Mrv0541 05061307052D          

  9  9  0  0  0  0            999 V2000
    2.1434    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
    0.0000    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
    0.7145    2.0625    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
    1.4289    0.0000    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
  2  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  2  2  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  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
M  END
> <DATABASE_ID>
HMDB0033365

> <DATABASE_NAME>
hmdb

> <SMILES>
C\C=C/C1=NCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C8H13N/c1-2-5-8-6-3-4-7-9-8/h2,5H,3-4,6-7H2,1H3/b5-2-

> <INCHI_KEY>
SOEACRLLVZHBKW-DJWKRKHSSA-N

> <FORMULA>
C8H13N

> <MOLECULAR_WEIGHT>
123.1955

> <EXACT_MASS>
123.104799421

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
15.000741690780375

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-[(1Z)-prop-1-en-1-yl]-2,3,4,5-tetrahydropyridine

> <ALOGPS_LOGP>
3.20

> <JCHEM_LOGP>
2.1571170179999997

> <ALOGPS_LOGS>
-2.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.138444161855947

> <JCHEM_POLAR_SURFACE_AREA>
12.36

> <JCHEM_REFRACTIVITY>
40.966100000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.72e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(1Z)-prop-1-en-1-yl]-3,4,5,6-tetrahydropyridine

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0033365 (2-(1-Propenyl)-delta1-piperideine)

HMDB0033365
     RDKit          3D
2-(1-Propenyl)-delta1-piperideine
 22 22  0  0  0  0  0  0  0  0999 V2000
   -2.6940    0.7843    0.4469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6722   -0.2211   -0.6117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5442   -0.7575   -1.0201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2615   -0.3636   -0.4248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1497    0.4953    0.4977 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0450    0.9585    1.1541 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2424    0.5881    0.3157 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0856   -0.9103    0.0321 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9757   -1.0286   -0.9550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7461    1.1455    0.6477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3286    0.4377    1.4310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1491    1.7312    0.1862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6328   -0.5144   -1.0556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5515   -1.4971   -1.8021 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1871    0.4995    2.1571 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0002    2.0703    1.2365 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2002    0.8084    0.7977 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1344    1.1213   -0.6713 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0301   -1.3362   -0.3032 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7472   -1.3671    0.9909 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7902   -2.1063   -1.1398 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2915   -0.5380   -1.9099 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  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  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
  6 15  1  0
  6 16  1  0
  7 17  1  0
  7 18  1  0
  8 19  1  0
  8 20  1  0
  9 21  1  0
  9 22  1  0
M  END
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PDB for HMDB0033365 (2-(1-Propenyl)-delta1-piperideine)

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       4.001   3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       2.667   1.540   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    5                                                       
CONECT    3    4    6                                                       
CONECT    4    3    7                                                       
CONECT    5    2    8                                                       
CONECT    6    3    8                                                       
CONECT    7    4    9                                                       
CONECT    8    5    6    9                                                  
CONECT    9    7    8                                                       
MASTER        0    0    0    0    0    0    0    0    9    0   18    0
END
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3D PDB for HMDB0033365 (2-(1-Propenyl)-delta1-piperideine)

COMPND    HMDB0033365
HETATM    1  C1  UNL     1      -2.694   0.784   0.447  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.672  -0.221  -0.612  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.544  -0.757  -1.020  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.261  -0.364  -0.425  1.00  0.00           C  
HETATM    5  N1  UNL     1      -0.150   0.495   0.498  1.00  0.00           N  
HETATM    6  C5  UNL     1       1.045   0.958   1.154  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.242   0.588   0.316  1.00  0.00           C  
HETATM    8  C7  UNL     1       2.086  -0.910   0.032  1.00  0.00           C  
HETATM    9  C8  UNL     1       0.976  -1.029  -0.955  1.00  0.00           C  
HETATM   10  H1  UNL     1      -3.746   1.145   0.648  1.00  0.00           H  
HETATM   11  H2  UNL     1      -2.329   0.438   1.431  1.00  0.00           H  
HETATM   12  H3  UNL     1      -2.149   1.731   0.186  1.00  0.00           H  
HETATM   13  H4  UNL     1      -3.633  -0.514  -1.056  1.00  0.00           H  
HETATM   14  H5  UNL     1      -1.552  -1.497  -1.802  1.00  0.00           H  
HETATM   15  H6  UNL     1       1.187   0.499   2.157  1.00  0.00           H  
HETATM   16  H7  UNL     1       1.000   2.070   1.236  1.00  0.00           H  
HETATM   17  H8  UNL     1       3.200   0.808   0.798  1.00  0.00           H  
HETATM   18  H9  UNL     1       2.134   1.121  -0.671  1.00  0.00           H  
HETATM   19  H10 UNL     1       3.030  -1.336  -0.303  1.00  0.00           H  
HETATM   20  H11 UNL     1       1.747  -1.367   0.991  1.00  0.00           H  
HETATM   21  H12 UNL     1       0.790  -2.106  -1.140  1.00  0.00           H  
HETATM   22  H13 UNL     1       1.292  -0.538  -1.910  1.00  0.00           H  
CONECT    1    2   10   11   12
CONECT    2    3    3   13
CONECT    3    4   14
CONECT    4    5    5    9
CONECT    5    6
CONECT    6    7   15   16
CONECT    7    8   17   18
CONECT    8    9   19   20
CONECT    9   21   22
END
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SMILES for HMDB0033365 (2-(1-Propenyl)-delta1-piperideine)

C\C=C/C1=NCCCC1
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INCHI for HMDB0033365 (2-(1-Propenyl)-delta1-piperideine)

InChI=1S/C8H13N/c1-2-5-8-6-3-4-7-9-8/h2,5H,3-4,6-7H2,1H3/b5-2-
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2-(1-Propenyl)-δ1-piperideineGenerator
2-(1-Propenyl)-D1-piperideineHMDB
Chemical FormulaC8H13N
Average Molecular Weight123.1955
Monoisotopic Molecular Weight123.104799421
IUPAC Name6-[(1Z)-prop-1-en-1-yl]-2,3,4,5-tetrahydropyridine
Traditional Name2-[(1Z)-prop-1-en-1-yl]-3,4,5,6-tetrahydropyridine
CAS Registry Number16543-92-3
SMILES
C\C=C/C1=NCCCC1
InChI Identifier
InChI=1S/C8H13N/c1-2-5-8-6-3-4-7-9-8/h2,5H,3-4,6-7H2,1H3/b5-2-
InChI KeySOEACRLLVZHBKW-DJWKRKHSSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as tetrahydropyridines. These are derivatives of pyridine in which two double bonds in the pyridine moiety are reduced by adding four hydrogen atoms.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPyridines and derivatives
Sub ClassHydropyridines
Direct ParentTetrahydropyridines
Alternative Parents
Substituents
  • Tetrahydropyridine
  • Ketimine
  • Azacycle
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Imine
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Biological role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point112 - 114 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility14.6 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.37 g/LALOGPS
logP3.2ALOGPS
logP2.16ChemAxon
logS-2.5ALOGPS
pKa (Strongest Basic)8.14ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area12.36 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity40.97 m³·mol⁻¹ChemAxon
Polarizability15 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
DeepCCS[M+H]+135.72830932474
DeepCCS[M-H]-133.25530932474
DeepCCS[M-2H]-169.21230932474
DeepCCS[M+Na]+144.40630932474
AllCCS[M+H]+124.832859911
AllCCS[M+H-H2O]+119.932859911
AllCCS[M+NH4]+129.332859911
AllCCS[M+Na]+130.632859911
AllCCS[M-H]-130.932859911
AllCCS[M+Na-2H]-133.032859911
AllCCS[M+HCOO]-135.432859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-(1-Propenyl)-delta1-piperideineC\C=C/C1=NCCCC11453.9Standard polar33892256
2-(1-Propenyl)-delta1-piperideineC\C=C/C1=NCCCC11093.8Standard non polar33892256
2-(1-Propenyl)-delta1-piperideineC\C=C/C1=NCCCC11085.6Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-(1-Propenyl)-delta1-piperideine GC-MS (Non-derivatized) - 70eV, Positivesplash10-000t-9100000000-b527419a3137da015b1f2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-(1-Propenyl)-delta1-piperideine 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-(1-Propenyl)-delta1-piperideine 10V, Positive-QTOFsplash10-00di-2900000000-c926f807a9f54875f2f52016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(1-Propenyl)-delta1-piperideine 20V, Positive-QTOFsplash10-00di-9600000000-0512b52b1f7a4048cf8f2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(1-Propenyl)-delta1-piperideine 40V, Positive-QTOFsplash10-1003-9000000000-e65beda49c5d5487c5d82016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(1-Propenyl)-delta1-piperideine 10V, Negative-QTOFsplash10-00di-0900000000-b4a40a796eb27db1585e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(1-Propenyl)-delta1-piperideine 20V, Negative-QTOFsplash10-00di-3900000000-e424ed8b821d1dfd5af02016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(1-Propenyl)-delta1-piperideine 40V, Negative-QTOFsplash10-053r-9200000000-928fcb558d34c45a8c3f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(1-Propenyl)-delta1-piperideine 10V, Negative-QTOFsplash10-00di-0900000000-9d60fa8b286e6438ff9f2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(1-Propenyl)-delta1-piperideine 20V, Negative-QTOFsplash10-00di-2900000000-07cee887d811031388362021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(1-Propenyl)-delta1-piperideine 40V, Negative-QTOFsplash10-00l6-9000000000-66106eda08ca59a95f8a2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(1-Propenyl)-delta1-piperideine 10V, Positive-QTOFsplash10-00di-2900000000-a171aad9863c80cc04a42021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(1-Propenyl)-delta1-piperideine 20V, Positive-QTOFsplash10-008a-9200000000-0242891caa650e7b79482021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(1-Propenyl)-delta1-piperideine 40V, Positive-QTOFsplash10-0zgi-9000000000-72ea1edd21678f7fefd42021-09-23Wishart 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
  • 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 IDFDB011393
KNApSAcK IDNot Available
Chemspider ID30776996
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound56972723
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1835211
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.. .