Showing metabocard for 3-phenylpropanal (MMDBc0054236)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-06-05 23:01:00 UTC
Update Date2024-04-30 20:52:04 UTC
Metabolite IDMMDBc0054236
Metabolite Identification
Common Name3-phenylpropanal
Description3-Phenylpropanal, also known as benzenepropanal or benzylacetaldehyde, 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. 3-Phenylpropanal is a balsam, chocolate, and cinnamon tasting compound. 3-Phenylpropanal is found, on average, in the highest concentration within ceylon cinnamons. 3-Phenylpropanal has also been detected, but not quantified, in several different foods, such as chinese cinnamons, garden tomato (var.), cherry tomato, herbs and spices, and garden tomato.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007fa4edce32d8>


  Mrv1652309272007372D          

 10 10  0  0  0  0            999 V2000
    0.5801    1.9294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1340    1.5169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1340    0.6918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5801    0.2793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2946    0.6918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2946    1.5169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0092    1.9294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7235    1.5170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4378    1.9294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1520    1.5170    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
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007fa4edce32d8>

HMDB0033716
     RDKit          3D
3-Phenylpropanal
 20 20  0  0  0  0  0  0  0  0999 V2000
    1.8435    0.7466    1.4450 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4923    0.4925    0.4589 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1638   -0.7019   -0.3354 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9592   -0.4980   -1.2283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2618   -0.1644   -0.4759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1219   -1.1387   -0.0160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2586   -0.7982    0.6851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5919    0.5156    0.9605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7229    1.4827    0.4948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5804    1.1602   -0.2088 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3009    1.1311    0.1631 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9458   -1.5930    0.3169 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0173   -0.9673   -0.9967 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1891    0.3030   -1.9579 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7813   -1.4415   -1.7640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8644   -2.1811   -0.2303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9338   -1.5748    1.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4934    0.7643    1.5156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9710    2.5258    0.7044 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1067    1.9373   -0.5765 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
  3 13  1  0
  4 14  1  0
  4 15  1  0
  6 16  1  0
  7 17  1  0
  8 18  1  0
  9 19  1  0
 10 20  1  0
M  END
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3D SDF for #<Metabolite:0x00007fa4edce32d8>


  Mrv1652309272007372D          

 10 10  0  0  0  0            999 V2000
    0.5801    1.9294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1340    1.5169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1340    0.6918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5801    0.2793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2946    0.6918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2946    1.5169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0092    1.9294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7235    1.5170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4378    1.9294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1520    1.5170    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
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0054236

> <DATABASE_NAME>
MIME

> <SMILES>
O=CCCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H10O/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6,8H,4,7H2

> <INCHI_KEY>
YGCZTXZTJXYWCO-UHFFFAOYSA-N

> <FORMULA>
C9H10O

> <MOLECULAR_WEIGHT>
134.1751

> <EXACT_MASS>
134.073164942

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
15.004754502130169

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-phenylpropanal

> <ALOGPS_LOGP>
2.14

> <JCHEM_LOGP>
1.896946518

> <ALOGPS_LOGS>
-2.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.44487564582954

> <JCHEM_PKA_STRONGEST_BASIC>
-6.9517254462434614

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
41.0412

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.63e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
benzenepropanal

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for #<Metabolite:0x00007fa4edce32d8>

HMDB0033716
     RDKit          3D
3-Phenylpropanal
 20 20  0  0  0  0  0  0  0  0999 V2000
    1.8435    0.7466    1.4450 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4923    0.4925    0.4589 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1638   -0.7019   -0.3354 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9592   -0.4980   -1.2283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2618   -0.1644   -0.4759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1219   -1.1387   -0.0160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2586   -0.7982    0.6851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5919    0.5156    0.9605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7229    1.4827    0.4948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5804    1.1602   -0.2088 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3009    1.1311    0.1631 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9458   -1.5930    0.3169 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0173   -0.9673   -0.9967 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1891    0.3030   -1.9579 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7813   -1.4415   -1.7640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8644   -2.1811   -0.2303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9338   -1.5748    1.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4934    0.7643    1.5156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9710    2.5258    0.7044 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1067    1.9373   -0.5765 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
  3 13  1  0
  4 14  1  0
  4 15  1  0
  6 16  1  0
  7 17  1  0
  8 18  1  0
  9 19  1  0
 10 20  1  0
M  END
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PDB for #<Metabolite:0x00007fa4edce32d8>

HEADER    PROTEIN                                 27-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-SEP-20         0                                  
HETATM    1  C   UNK     0       1.083   3.602   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.250   2.832   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.250   1.291   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.083   0.521   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.417   1.291   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.417   2.832   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.750   3.602   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.084   2.832   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.417   3.602   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       7.750   2.832   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END
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3D PDB for #<Metabolite:0x00007fa4edce32d8>

COMPND    HMDB0033716
HETATM    1  O1  UNL     1       1.844   0.747   1.445  1.00  0.00           O  
HETATM    2  C1  UNL     1       2.492   0.493   0.459  1.00  0.00           C  
HETATM    3  C2  UNL     1       2.164  -0.702  -0.335  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.959  -0.498  -1.228  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.262  -0.164  -0.476  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.122  -1.139  -0.016  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.259  -0.798   0.685  1.00  0.00           C  
HETATM    8  C7  UNL     1      -2.592   0.516   0.961  1.00  0.00           C  
HETATM    9  C8  UNL     1      -1.723   1.483   0.495  1.00  0.00           C  
HETATM   10  C9  UNL     1      -0.580   1.160  -0.209  1.00  0.00           C  
HETATM   11  H1  UNL     1       3.301   1.131   0.163  1.00  0.00           H  
HETATM   12  H2  UNL     1       1.946  -1.593   0.317  1.00  0.00           H  
HETATM   13  H3  UNL     1       3.017  -0.967  -0.997  1.00  0.00           H  
HETATM   14  H4  UNL     1       1.189   0.303  -1.958  1.00  0.00           H  
HETATM   15  H5  UNL     1       0.781  -1.441  -1.764  1.00  0.00           H  
HETATM   16  H6  UNL     1      -0.864  -2.181  -0.230  1.00  0.00           H  
HETATM   17  H7  UNL     1      -2.934  -1.575   1.046  1.00  0.00           H  
HETATM   18  H8  UNL     1      -3.493   0.764   1.516  1.00  0.00           H  
HETATM   19  H9  UNL     1      -1.971   2.526   0.704  1.00  0.00           H  
HETATM   20  H10 UNL     1       0.107   1.937  -0.577  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   11
CONECT    3    4   12   13
CONECT    4    5   14   15
CONECT    5    6    6   10
CONECT    6    7   16
CONECT    7    8    8   17
CONECT    8    9   18
CONECT    9   10   10   19
CONECT   10   20
END
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SMILES for #<Metabolite:0x00007fa4edce32d8>

O=CCCC1=CC=CC=C1
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INCHI for #<Metabolite:0x00007fa4edce32d8>

InChI=1S/C9H10O/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6,8H,4,7H2
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Synonyms
ValueSource
3-Phenyl-1-propanalChEBI
3-Phenylpropan-1-alChEBI
3-PhenylpropionaldehydeChEBI
3-Phenylpropyl aldehydeChEBI
3-PhenylpropylaldehydeChEBI
BenzenepropanalChEBI
BenzylacetaldehydeChEBI
beta-PhenylpropionaldehydeChEBI
DihydrocinnamaldehydeChEBI
HydrocinnamaldehydeChEBI
Hydrocinnamic aldehydeChEBI
HydrocinnamylaldehydeChEBI
b-PhenylpropionaldehydeGenerator
Β-phenylpropionaldehydeGenerator
3-Phenyl-propionaldehydeChEMBL, HMDB
3-Phenyl-propionaidehydeHMDB
Benzenepropanal, 9ciHMDB
beta -PhenylpropionaldehydeHMDB
FEMA 2887HMDB
Phenyl-propanalHMDB
PhenylpropionaldehydeHMDB
3-PhenylpropanalHMDB
3-PhenylpropanaldehydeHMDB
Molecular FormulaC9H10O
Average Mass134.1751
Monoisotopic Mass134.073164942
IUPAC Name3-phenylpropanal
Traditional Namebenzenepropanal
CAS Registry NumberNot Available
SMILES
O=CCCC1=CC=CC=C1
InChI Identifier
InChI=1S/C9H10O/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6,8H,4,7H2
InChI KeyYGCZTXZTJXYWCO-UHFFFAOYSA-N