Showing metabocard for 3-Carbamoyl-2-phenylpropionaldehyde (MMDBc0029995)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-17 23:49:55 UTC
Update Date2022-08-31 17:38:30 UTC
Metabolite IDMMDBc0029995
Metabolite Identification
Common Name3-Carbamoyl-2-phenylpropionaldehyde
Description3-carbamoyl-2-phenylpropionaldehyde belongs to the class of Phenylacetaldehydes. These are compounds containing a phenylacetaldehyde moiety, which consists of a phenyl group substituted at the second position by an acetalydehyde. (inferred from compound structure)
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f12403e3b50>

Structure #1
  Mrv0541 02241206582D          

 14 14  0  0  0  0            999 V2000
   -0.8250   -0.3829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    0.3316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.3829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    1.0461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.3316    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
    1.2375    1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    3.1895    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    3.1895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    1.7605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4  8  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  2  0  0  0  0
  7  9  1  0  0  0  0
  7 14  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  2  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007f12403e3b50>

HMDB0060366
     RDKit          3D
3-Carbamoyl-2-phenylpropionaldehyde
 25 25  0  0  0  0  0  0  0  0999 V2000
    3.5287    1.8219   -0.0917 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6390    0.5408   -0.0491 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8715   -0.0114    0.3671 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5785   -0.2737   -0.4015 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2744    0.1188   -0.0811 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2410   -0.8933   -0.5321 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4449   -2.2153    0.0895 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6780   -3.2235   -0.5566 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0884   -0.3219   -0.2375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9555   -0.0322   -1.2673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2011    0.4999   -1.0416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5945    0.7505    0.2460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7649    0.4789    1.3130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5042   -0.0624    1.0436 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6381    2.2499   -0.3928 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3451    0.4913    1.1079 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1553    0.2802    1.0097 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0076    1.1023   -0.5625 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3654   -1.0190   -1.6241 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3966   -2.3592    1.1760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6759   -0.2177   -2.2910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8642    0.7201   -1.8484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5828    1.1747    0.4562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1041    0.6876    2.3138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8286   -0.2875    1.8544 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  6  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
  1 15  1  0
  3 16  1  0
  5 17  1  0
  5 18  1  0
  6 19  1  0
  7 20  1  0
 10 21  1  0
 11 22  1  0
 12 23  1  0
 13 24  1  0
 14 25  1  0
M  END
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3D SDF for #<Metabolite:0x00007f12403e3b50>

Structure #1
  Mrv0541 02241206582D          

 14 14  0  0  0  0            999 V2000
   -0.8250   -0.3829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    0.3316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.3829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    1.0461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.3316    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
    1.2375    1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    3.1895    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    3.1895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    1.7605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4  8  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  2  0  0  0  0
  7  9  1  0  0  0  0
  7 14  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  2  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0029995

> <DATABASE_NAME>
MIME

> <SMILES>
OC(=N)OCC(C=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H11NO3/c11-10(13)14-7-9(6-12)8-4-2-1-3-5-8/h1-6,9H,7H2,(H2,11,13)

> <INCHI_KEY>
XUCMSYZLYLONTH-UHFFFAOYSA-N

> <FORMULA>
C10H11NO3

> <MOLECULAR_WEIGHT>
193.1992

> <EXACT_MASS>
193.073893223

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
19.333244675782055

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(C-hydroxycarbonimidoyloxy)-2-phenylpropanal

> <ALOGPS_LOGP>
0.79

> <JCHEM_LOGP>
1.6087103116666666

> <ALOGPS_LOGS>
-2.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.730028898319272

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.128721206456605

> <JCHEM_PKA_STRONGEST_BASIC>
4.665369402944366

> <JCHEM_POLAR_SURFACE_AREA>
70.38000000000001

> <JCHEM_REFRACTIVITY>
61.823100000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.15e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(C-hydroxycarbonimidoyloxy)-2-phenylpropanal

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for #<Metabolite:0x00007f12403e3b50>

HMDB0060366
     RDKit          3D
3-Carbamoyl-2-phenylpropionaldehyde
 25 25  0  0  0  0  0  0  0  0999 V2000
    3.5287    1.8219   -0.0917 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6390    0.5408   -0.0491 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8715   -0.0114    0.3671 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5785   -0.2737   -0.4015 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2744    0.1188   -0.0811 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2410   -0.8933   -0.5321 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4449   -2.2153    0.0895 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6780   -3.2235   -0.5566 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0884   -0.3219   -0.2375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9555   -0.0322   -1.2673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2011    0.4999   -1.0416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5945    0.7505    0.2460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7649    0.4789    1.3130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5042   -0.0624    1.0436 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6381    2.2499   -0.3928 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3451    0.4913    1.1079 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1553    0.2802    1.0097 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0076    1.1023   -0.5625 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3654   -1.0190   -1.6241 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3966   -2.3592    1.1760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6759   -0.2177   -2.2910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8642    0.7201   -1.8484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5828    1.1747    0.4562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1041    0.6876    2.3138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8286   -0.2875    1.8544 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  6  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
  1 15  1  0
  3 16  1  0
  5 17  1  0
  5 18  1  0
  6 19  1  0
  7 20  1  0
 10 21  1  0
 11 22  1  0
 12 23  1  0
 13 24  1  0
 14 25  1  0
M  END
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PDB for #<Metabolite:0x00007f12403e3b50>

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: Structure #1                                      
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -1.540  -0.715   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.310   0.619   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000  -0.715   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.540   1.953   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.770   0.619   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.310   3.286   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   1.953   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.770   3.286   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.620   4.620   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       5.390   5.954   0.000  0.00  0.00           N+0
HETATM   12  O   UNK     0       0.770   5.954   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       5.390   3.286   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       3.080   4.620   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    5                                                       
CONECT    4    2    8                                                       
CONECT    5    3    8                                                       
CONECT    6    9   12                                                       
CONECT    7    9   14                                                       
CONECT    8    4    5    9                                                  
CONECT    9    6    7    8                                                  
CONECT   10   11   13   14                                                  
CONECT   11   10                                                            
CONECT   12    6                                                            
CONECT   13   10                                                            
CONECT   14    7   10                                                       
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END
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3D PDB for #<Metabolite:0x00007f12403e3b50>

COMPND    HMDB0060366
HETATM    1  N1  UNL     1       3.529   1.822  -0.092  1.00  0.00           N  
HETATM    2  C1  UNL     1       3.639   0.541  -0.049  1.00  0.00           C  
HETATM    3  O1  UNL     1       4.872  -0.011   0.367  1.00  0.00           O  
HETATM    4  O2  UNL     1       2.579  -0.274  -0.402  1.00  0.00           O  
HETATM    5  C2  UNL     1       1.274   0.119  -0.081  1.00  0.00           C  
HETATM    6  C3  UNL     1       0.241  -0.893  -0.532  1.00  0.00           C  
HETATM    7  C4  UNL     1       0.445  -2.215   0.089  1.00  0.00           C  
HETATM    8  O3  UNL     1       0.678  -3.224  -0.557  1.00  0.00           O  
HETATM    9  C5  UNL     1      -1.088  -0.322  -0.237  1.00  0.00           C  
HETATM   10  C6  UNL     1      -1.955  -0.032  -1.267  1.00  0.00           C  
HETATM   11  C7  UNL     1      -3.201   0.500  -1.042  1.00  0.00           C  
HETATM   12  C8  UNL     1      -3.595   0.751   0.246  1.00  0.00           C  
HETATM   13  C9  UNL     1      -2.765   0.479   1.313  1.00  0.00           C  
HETATM   14  C10 UNL     1      -1.504  -0.062   1.044  1.00  0.00           C  
HETATM   15  H1  UNL     1       2.638   2.250  -0.393  1.00  0.00           H  
HETATM   16  H2  UNL     1       5.345   0.491   1.108  1.00  0.00           H  
HETATM   17  H3  UNL     1       1.155   0.280   1.010  1.00  0.00           H  
HETATM   18  H4  UNL     1       1.008   1.102  -0.563  1.00  0.00           H  
HETATM   19  H5  UNL     1       0.365  -1.019  -1.624  1.00  0.00           H  
HETATM   20  H6  UNL     1       0.397  -2.359   1.176  1.00  0.00           H  
HETATM   21  H7  UNL     1      -1.676  -0.218  -2.291  1.00  0.00           H  
HETATM   22  H8  UNL     1      -3.864   0.720  -1.848  1.00  0.00           H  
HETATM   23  H9  UNL     1      -4.583   1.175   0.456  1.00  0.00           H  
HETATM   24  H10 UNL     1      -3.104   0.688   2.314  1.00  0.00           H  
HETATM   25  H11 UNL     1      -0.829  -0.288   1.854  1.00  0.00           H  
CONECT    1    2    2   15
CONECT    2    3    4
CONECT    3   16
CONECT    4    5
CONECT    5    6   17   18
CONECT    6    7    9   19
CONECT    7    8    8   20
CONECT    9   10   10   14
CONECT   10   11   21
CONECT   11   12   12   22
CONECT   12   13   23
CONECT   13   14   14   24
CONECT   14   25
END
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SMILES for #<Metabolite:0x00007f12403e3b50>

OC(=N)OCC(C=O)C1=CC=CC=C1
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INCHI for #<Metabolite:0x00007f12403e3b50>

InChI=1S/C10H11NO3/c11-10(13)14-7-9(6-12)8-4-2-1-3-5-8/h1-6,9H,7H2,(H2,11,13)
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Synonyms
ValueSource
3-C-2-PPMeSH
Molecular FormulaC10H11NO3
Average Mass193.1992
Monoisotopic Mass193.073893223
IUPAC Name3-(C-hydroxycarbonimidoyloxy)-2-phenylpropanal
Traditional Name3-(C-hydroxycarbonimidoyloxy)-2-phenylpropanal
CAS Registry NumberNot Available
SMILES
OC(=N)OCC(C=O)C1=CC=CC=C1
InChI Identifier
InChI=1S/C10H11NO3/c11-10(13)14-7-9(6-12)8-4-2-1-3-5-8/h1-6,9H,7H2,(H2,11,13)
InChI KeyXUCMSYZLYLONTH-UHFFFAOYSA-N