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Showing metabocard for N-benzylformamide (HMDB0304423)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 09:40:14 UTC
Update Date2021-09-24 09:40:14 UTC
HMDB IDHMDB0304423
Secondary Accession NumbersNone
Metabolite Identification
Common NameN-benzylformamide
DescriptionN-benzylformamide, also known as N-(phenylmethyl)formamide, belongs to benzene and substituted derivatives class of compounds. Those are aromatic compounds containing one monocyclic ring system consisting of benzene. N-benzylformamide is slightly soluble (in water) and an extremely weak acidic compound (based on its pKa). N-benzylformamide can be synthesized from formamide. N-benzylformamide can also be synthesized into benzylaminocarbonyl group. N-benzylformamide can be found in a number of food items such as enokitake, wax apple, mexican oregano, and adzuki bean, which makes N-benzylformamide a potential biomarker for the consumption of these food products.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0304423 (N-benzylformamide)


  Mrv0541 02231216142D          

 10 10  0  0  0  0            999 V2000
   -0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 N   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
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    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   -0.4125    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
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
M  END
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3D MOL for HMDB0304423 (N-benzylformamide)

HMDB0304423
     RDKit          3D
N-benzylformamide
 19 19  0  0  0  0  0  0  0  0999 V2000
   -2.4431    1.1843   -1.3525 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8016    0.9201   -0.1827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2447   -0.1811    0.5520 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2424   -1.0561    0.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1161   -0.4791   -0.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3070    0.8258    0.3683 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000    1.3383    0.3440 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6762    0.5489   -0.0588 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4531   -0.7700   -0.4415 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1810   -1.2876   -0.4213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5637    1.5515    0.2880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5900   -0.3494    1.5289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5729   -1.3535   -1.0320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1827   -1.9695    0.6464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4991    1.4733    0.6871 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7716    2.3553    0.6405 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6959    0.9300   -0.0840 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3074   -1.3574   -0.7480 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0319   -2.3239   -0.7266 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  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  5  1  0
  2 11  1  0
  3 12  1  0
  4 13  1  0
  4 14  1  0
  6 15  1  0
  7 16  1  0
  8 17  1  0
  9 18  1  0
 10 19  1  0
M  END
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3D SDF for HMDB0304423 (N-benzylformamide)


  Mrv0541 02231216142D          

 10 10  0  0  0  0            999 V2000
   -0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 N   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
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    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   -0.4125    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
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0304423

> <DATABASE_NAME>
hmdb

> <SMILES>
O=CNCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H9NO/c10-7-9-6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H,9,10)

> <INCHI_KEY>
IIBOGKHTXBPGEI-UHFFFAOYSA-N

> <FORMULA>
C8H9NO

> <MOLECULAR_WEIGHT>
135.1632

> <EXACT_MASS>
135.068413915

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
14.417289807075699

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-benzylformamide

> <ALOGPS_LOGP>
1.08

> <JCHEM_LOGP>
0.8691621470000003

> <ALOGPS_LOGS>
-1.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.111048481328243

> <JCHEM_PKA_STRONGEST_BASIC>
-0.9623342955682183

> <JCHEM_POLAR_SURFACE_AREA>
29.1

> <JCHEM_REFRACTIVITY>
39.484700000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.97e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-benzylformamide

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0304423 (N-benzylformamide)

HMDB0304423
     RDKit          3D
N-benzylformamide
 19 19  0  0  0  0  0  0  0  0999 V2000
   -2.4431    1.1843   -1.3525 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8016    0.9201   -0.1827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2447   -0.1811    0.5520 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2424   -1.0561    0.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1161   -0.4791   -0.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3070    0.8258    0.3683 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000    1.3383    0.3440 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6762    0.5489   -0.0588 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4531   -0.7700   -0.4415 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1810   -1.2876   -0.4213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5637    1.5515    0.2880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5900   -0.3494    1.5289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5729   -1.3535   -1.0320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1827   -1.9695    0.6464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4991    1.4733    0.6871 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7716    2.3553    0.6405 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6959    0.9300   -0.0840 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3074   -1.3574   -0.7480 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0319   -2.3239   -0.7266 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  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  5  1  0
  2 11  1  0
  3 12  1  0
  4 13  1  0
  4 14  1  0
  6 15  1  0
  7 16  1  0
  8 17  1  0
  9 18  1  0
 10 19  1  0
M  END
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PDB for HMDB0304423 (N-benzylformamide)

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  O   UNK     0      -1.334   6.930   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       0.000   4.620   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   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  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9    5                                                       
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END
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3D PDB for HMDB0304423 (N-benzylformamide)

COMPND    HMDB0304423
HETATM    1  O1  UNL     1      -2.443   1.184  -1.352  1.00  0.00           O  
HETATM    2  C1  UNL     1      -2.802   0.920  -0.183  1.00  0.00           C  
HETATM    3  N1  UNL     1      -2.245  -0.181   0.552  1.00  0.00           N  
HETATM    4  C2  UNL     1      -1.242  -1.056   0.006  1.00  0.00           C  
HETATM    5  C3  UNL     1       0.116  -0.479  -0.014  1.00  0.00           C  
HETATM    6  C4  UNL     1       0.307   0.826   0.368  1.00  0.00           C  
HETATM    7  C5  UNL     1       1.600   1.338   0.344  1.00  0.00           C  
HETATM    8  C6  UNL     1       2.676   0.549  -0.059  1.00  0.00           C  
HETATM    9  C7  UNL     1       2.453  -0.770  -0.442  1.00  0.00           C  
HETATM   10  C8  UNL     1       1.181  -1.288  -0.421  1.00  0.00           C  
HETATM   11  H1  UNL     1      -3.564   1.552   0.288  1.00  0.00           H  
HETATM   12  H2  UNL     1      -2.590  -0.349   1.529  1.00  0.00           H  
HETATM   13  H3  UNL     1      -1.573  -1.353  -1.032  1.00  0.00           H  
HETATM   14  H4  UNL     1      -1.183  -1.970   0.646  1.00  0.00           H  
HETATM   15  H5  UNL     1      -0.499   1.473   0.687  1.00  0.00           H  
HETATM   16  H6  UNL     1       1.772   2.355   0.641  1.00  0.00           H  
HETATM   17  H7  UNL     1       3.696   0.930  -0.084  1.00  0.00           H  
HETATM   18  H8  UNL     1       3.307  -1.357  -0.748  1.00  0.00           H  
HETATM   19  H9  UNL     1       1.032  -2.324  -0.727  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   11
CONECT    3    4   12
CONECT    4    5   13   14
CONECT    5    6    6   10
CONECT    6    7   15
CONECT    7    8    8   16
CONECT    8    9   17
CONECT    9   10   10   18
CONECT   10   19
END
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SMILES for HMDB0304423 (N-benzylformamide)

O=CNCC1=CC=CC=C1
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INCHI for HMDB0304423 (N-benzylformamide)

InChI=1S/C8H9NO/c10-7-9-6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H,9,10)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Benzyl formamideChEBI
N-(Phenylmethyl)formamideChEBI
Chemical FormulaC8H9NO
Average Molecular Weight135.1632
Monoisotopic Molecular Weight135.068413915
IUPAC NameN-benzylformamide
Traditional NameN-benzylformamide
CAS Registry NumberNot Available
SMILES
O=CNCC1=CC=CC=C1
InChI Identifier
InChI=1S/C8H9NO/c10-7-9-6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H,9,10)
InChI KeyIIBOGKHTXBPGEI-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassNot Available
Direct ParentBenzene and substituted derivatives
Alternative Parents
Substituents
  • Monocyclic benzene moiety
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Carboximidic acid derivative
  • Carboximidic acid
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Source
ProcessNot Available
RoleNot Available
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
logP1.08ALOGPS
logP0.87ChemAxon
logS-1.5ALOGPS
pKa (Strongest Acidic)16.11ChemAxon
pKa (Strongest Basic)-0.96ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area29.1 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity39.48 m³·mol⁻¹ChemAxon
Polarizability14.42 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
AllCCS[M+H]+128.66532859911
AllCCS[M+H-H2O]+124.03932859911
AllCCS[M+Na]+134.22632859911
AllCCS[M+NH4]+132.9832859911
AllCCS[M-H]-128.68232859911
AllCCS[M+Na-2H]-130.36832859911
AllCCS[M+HCOO]-132.27432859911
DeepCCS[M+H]+127.80430932474
DeepCCS[M-H]-124.65930932474
DeepCCS[M-2H]-161.64830932474
DeepCCS[M+Na]+136.73330932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
N-benzylformamide,1TMS,isomer #1C[Si](C)(C)N(C=O)CC1=CC=CC=C11407.2Semi standard non polar33892256
N-benzylformamide,1TMS,isomer #1C[Si](C)(C)N(C=O)CC1=CC=CC=C11437.1Standard non polar33892256
N-benzylformamide,1TMS,isomer #1C[Si](C)(C)N(C=O)CC1=CC=CC=C11768.8Standard polar33892256
N-benzylformamide,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C=O)CC1=CC=CC=C11616.0Semi standard non polar33892256
N-benzylformamide,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C=O)CC1=CC=CC=C11615.3Standard non polar33892256
N-benzylformamide,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C=O)CC1=CC=CC=C11908.3Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - N-benzylformamide GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9300000000-d58075cfb0ac843e72622017-08-28Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-benzylformamide 10V, Positive-QTOFsplash10-0a4i-1900000000-c495922b7550f631a4072017-07-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-benzylformamide 20V, Positive-QTOFsplash10-0a4i-3900000000-4d08a6927000c65b11902017-07-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-benzylformamide 40V, Positive-QTOFsplash10-0006-9200000000-4aa69b47a879d5acdd3e2017-07-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-benzylformamide 10V, Negative-QTOFsplash10-001i-4900000000-4f473ba0d0d60fd5b4f62017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-benzylformamide 20V, Negative-QTOFsplash10-0f9x-9700000000-fc72a04be51b36174d8a2017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-benzylformamide 40V, Negative-QTOFsplash10-004l-9000000000-ab665e9beaf2ab08cba22017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-benzylformamide 10V, Positive-QTOFsplash10-0006-9000000000-47d2029de8830d06652e2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-benzylformamide 20V, Positive-QTOFsplash10-0006-9000000000-430a2c168d588c6ccb152021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-benzylformamide 40V, Positive-QTOFsplash10-00kf-9000000000-c48cb7ffc330dde5c4e02021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-benzylformamide 10V, Negative-QTOFsplash10-004i-9600000000-fe188c5d540d6e82859e2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-benzylformamide 20V, Negative-QTOFsplash10-004l-9000000000-3d1fff7ca71864779e4d2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-benzylformamide 40V, Negative-QTOFsplash10-0006-9000000000-d2af4f439cc3e5ef79032021-10-21Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
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 IDDB02481
Phenol Explorer Compound IDNot Available
FooDB IDFDB031030
KNApSAcK IDNot Available
Chemspider ID72839
KEGG Compound IDC15561
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID41117
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 ReferencesNot Available