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Showing metabocard for 3-Phenyl benzaldehyde (HMDB0303096)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-23 23:17:17 UTC
Update Date2021-09-23 23:17:18 UTC
HMDB IDHMDB0303096
Secondary Accession NumbersNone
Metabolite Identification
Common Name3-Phenyl benzaldehyde
Description3-phenyl benzaldehyde belongs to biphenyls and derivatives class of compounds. Those are organic compounds containing to benzene rings linked together by a C-C bond. 3-phenyl benzaldehyde is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). 3-phenyl benzaldehyde can be found in ginger, which makes 3-phenyl benzaldehyde a potential biomarker for the consumption of this food product.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0303096 (3-Phenyl benzaldehyde)


  Mrv0541 02241221352D          

 14 15  0  0  0  0            999 V2000
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    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   -1.6500    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   -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
    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    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  4  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
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  2  0  0  0  0
M  END
Download

3D MOL for HMDB0303096 (3-Phenyl benzaldehyde)

HMDB0303096
     RDKit          3D
3-Phenyl benzaldehyde
 24 25  0  0  0  0  0  0  0  0999 V2000
    4.8018   -1.2485   -0.1751 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5860   -1.4977   -0.0676 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6469   -0.3983   -0.1207 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0957    0.8992   -0.2889 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1461    1.8933   -0.3299 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8030    1.6045   -0.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3394    0.3098   -0.0391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0791    0.0087    0.0891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5706   -1.0422    0.8325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9395   -1.2900    0.9243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8284   -0.4717    0.2607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3537    0.5838   -0.4873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9989    0.8025   -0.5585 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2919   -0.6825    0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2349   -2.4982    0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1556    1.0595   -0.3779 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4697    2.9244   -0.4613 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0417    2.3830   -0.2386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8875   -1.6885    1.3552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3106   -2.1306    1.5207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9061   -0.6514    0.3214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0625    1.2175   -1.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6237    1.6320   -1.1460 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9479   -1.7186    0.1349 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  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
  7 14  2  0
 14  3  1  0
 13  8  1  0
  2 15  1  0
  4 16  1  0
  5 17  1  0
  6 18  1  0
  9 19  1  0
 10 20  1  0
 11 21  1  0
 12 22  1  0
 13 23  1  0
 14 24  1  0
M  END
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3D SDF for HMDB0303096 (3-Phenyl benzaldehyde)


  Mrv0541 02241221352D          

 14 15  0  0  0  0            999 V2000
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    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   -1.6500    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   -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
    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    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  4  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
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0303096

> <DATABASE_NAME>
hmdb

> <SMILES>
O=CC1=CC=CC(=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H10O/c14-10-11-5-4-8-13(9-11)12-6-2-1-3-7-12/h1-10H

> <INCHI_KEY>
KFKSIUOALVIACE-UHFFFAOYSA-N

> <FORMULA>
C13H10O

> <MOLECULAR_WEIGHT>
182.2179

> <EXACT_MASS>
182.073164942

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
20.166764244411283

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-phenylbenzaldehyde

> <ALOGPS_LOGP>
3.61

> <JCHEM_LOGP>
3.3329735226666664

> <ALOGPS_LOGS>
-3.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.116482223377259

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
57.77820000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.02e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-phenylbenzaldehyde

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0303096 (3-Phenyl benzaldehyde)

HMDB0303096
     RDKit          3D
3-Phenyl benzaldehyde
 24 25  0  0  0  0  0  0  0  0999 V2000
    4.8018   -1.2485   -0.1751 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5860   -1.4977   -0.0676 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6469   -0.3983   -0.1207 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0957    0.8992   -0.2889 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1461    1.8933   -0.3299 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8030    1.6045   -0.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3394    0.3098   -0.0391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0791    0.0087    0.0891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5706   -1.0422    0.8325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9395   -1.2900    0.9243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8284   -0.4717    0.2607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3537    0.5838   -0.4873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9989    0.8025   -0.5585 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2919   -0.6825    0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2349   -2.4982    0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1556    1.0595   -0.3779 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4697    2.9244   -0.4613 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0417    2.3830   -0.2386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8875   -1.6885    1.3552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3106   -2.1306    1.5207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9061   -0.6514    0.3214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0625    1.2175   -1.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6237    1.6320   -1.1460 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9479   -1.7186    0.1349 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  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
  7 14  2  0
 14  3  1  0
 13  8  1  0
  2 15  1  0
  4 16  1  0
  5 17  1  0
  6 18  1  0
  9 19  1  0
 10 20  1  0
 11 21  1  0
 12 22  1  0
 13 23  1  0
 14 24  1  0
M  END
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PDB for HMDB0303096 (3-Phenyl benzaldehyde)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000  -3.080   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  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667  -4.620   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  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -1.334   3.850   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    7                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1                                                       
CONECT    7    4    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   13                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11    7                                                       
CONECT   13    9   14                                                       
CONECT   14   13                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   30    0
END
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3D PDB for HMDB0303096 (3-Phenyl benzaldehyde)

COMPND    HMDB0303096
HETATM    1  O1  UNL     1       4.802  -1.249  -0.175  1.00  0.00           O  
HETATM    2  C1  UNL     1       3.586  -1.498  -0.068  1.00  0.00           C  
HETATM    3  C2  UNL     1       2.647  -0.398  -0.121  1.00  0.00           C  
HETATM    4  C3  UNL     1       3.096   0.899  -0.289  1.00  0.00           C  
HETATM    5  C4  UNL     1       2.146   1.893  -0.330  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.803   1.604  -0.208  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.339   0.310  -0.039  1.00  0.00           C  
HETATM    8  C7  UNL     1      -1.079   0.009   0.089  1.00  0.00           C  
HETATM    9  C8  UNL     1      -1.571  -1.042   0.832  1.00  0.00           C  
HETATM   10  C9  UNL     1      -2.940  -1.290   0.924  1.00  0.00           C  
HETATM   11  C10 UNL     1      -3.828  -0.472   0.261  1.00  0.00           C  
HETATM   12  C11 UNL     1      -3.354   0.584  -0.487  1.00  0.00           C  
HETATM   13  C12 UNL     1      -1.999   0.802  -0.558  1.00  0.00           C  
HETATM   14  C13 UNL     1       1.292  -0.682   0.001  1.00  0.00           C  
HETATM   15  H1  UNL     1       3.235  -2.498   0.061  1.00  0.00           H  
HETATM   16  H2  UNL     1       4.156   1.060  -0.378  1.00  0.00           H  
HETATM   17  H3  UNL     1       2.470   2.924  -0.461  1.00  0.00           H  
HETATM   18  H4  UNL     1       0.042   2.383  -0.239  1.00  0.00           H  
HETATM   19  H5  UNL     1      -0.888  -1.689   1.355  1.00  0.00           H  
HETATM   20  H6  UNL     1      -3.311  -2.131   1.521  1.00  0.00           H  
HETATM   21  H7  UNL     1      -4.906  -0.651   0.321  1.00  0.00           H  
HETATM   22  H8  UNL     1      -4.062   1.218  -1.003  1.00  0.00           H  
HETATM   23  H9  UNL     1      -1.624   1.632  -1.146  1.00  0.00           H  
HETATM   24  H10 UNL     1       0.948  -1.719   0.135  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   15
CONECT    3    4    4   14
CONECT    4    5   16
CONECT    5    6    6   17
CONECT    6    7   18
CONECT    7    8   14   14
CONECT    8    9    9   13
CONECT    9   10   19
CONECT   10   11   11   20
CONECT   11   12   21
CONECT   12   13   13   22
CONECT   13   23
CONECT   14   24
END
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SMILES for HMDB0303096 (3-Phenyl benzaldehyde)

O=CC1=CC=CC(=C1)C1=CC=CC=C1
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INCHI for HMDB0303096 (3-Phenyl benzaldehyde)

InChI=1S/C13H10O/c14-10-11-5-4-8-13(9-11)12-6-2-1-3-7-12/h1-10H
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC13H10O
Average Molecular Weight182.2179
Monoisotopic Molecular Weight182.073164942
IUPAC Name3-phenylbenzaldehyde
Traditional Name3-phenylbenzaldehyde
CAS Registry NumberNot Available
SMILES
O=CC1=CC=CC(=C1)C1=CC=CC=C1
InChI Identifier
InChI=1S/C13H10O/c14-10-11-5-4-8-13(9-11)12-6-2-1-3-7-12/h1-10H
InChI KeyKFKSIUOALVIACE-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBiphenyls and derivatives
Direct ParentBiphenyls and derivatives
Alternative Parents
Substituents
  • Biphenyl
  • Benzoyl
  • Benzaldehyde
  • Aryl-aldehyde
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aldehyde
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
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
logP3.61ALOGPS
logP3.33ChemAxon
logS-4ALOGPS
pKa (Strongest Basic)-7.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity57.78 m³·mol⁻¹ChemAxon
Polarizability20.17 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+138.68132859911
AllCCS[M+H-H2O]+134.1632859911
AllCCS[M+Na]+144.11232859911
AllCCS[M+NH4]+142.89732859911
AllCCS[M-H]-140.15832859911
AllCCS[M+Na-2H]-140.13232859911
AllCCS[M+HCOO]-140.19532859911
DeepCCS[M+H]+141.16930932474
DeepCCS[M-H]-138.77430932474
DeepCCS[M-2H]-173.57230932474
DeepCCS[M+Na]+148.05330932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Phenyl benzaldehyde 10V, Positive-QTOFsplash10-001i-0900000000-acd6b2de496dea75864d2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Phenyl benzaldehyde 20V, Positive-QTOFsplash10-001i-0900000000-4fdf92392b7693f206e82016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Phenyl benzaldehyde 40V, Positive-QTOFsplash10-0ugi-3900000000-616a8b07c93bd6658af82016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Phenyl benzaldehyde 10V, Negative-QTOFsplash10-001i-0900000000-030f9590550dfb1fe9522016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Phenyl benzaldehyde 20V, Negative-QTOFsplash10-001i-0900000000-69bee363ca4f5cefb1752016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Phenyl benzaldehyde 40V, Negative-QTOFsplash10-003r-1900000000-4ab31a5e659023296cba2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Phenyl benzaldehyde 10V, Positive-QTOFsplash10-001i-0900000000-8921eeef9263180a2cb62021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Phenyl benzaldehyde 20V, Positive-QTOFsplash10-053r-0900000000-216f6283bd0f96b9904a2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Phenyl benzaldehyde 40V, Positive-QTOFsplash10-0udi-0900000000-38ebe32c323bf05014802021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Phenyl benzaldehyde 10V, Negative-QTOFsplash10-001i-0900000000-6bc9bc99242b6ef409be2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Phenyl benzaldehyde 20V, Negative-QTOFsplash10-0udi-0900000000-3701bd91627bc76d36c52021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Phenyl benzaldehyde 40V, Negative-QTOFsplash10-0udi-0900000000-513452a3830fdea3afd42021-10-21Wishart 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 IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB007745
KNApSAcK IDNot Available
Chemspider ID108054
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
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 ReferencesNot Available