Showing metabocard for Acetamidopropanal (MMDBc0032084)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-18 02:01:33 UTC
Update Date2022-08-31 18:29:53 UTC
Metabolite IDMMDBc0032084
Metabolite Identification
Common NameAcetamidopropanal
DescriptionNULL
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007fa4d42c7b78>


  Mrv1652303102016462D          

  8  7  0  0  0  0            999 V2000
   10.2910   -9.9123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7660   -8.4831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3535   -9.1977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5909   -8.4831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1160   -9.9123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5285   -9.1977    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0034   -7.7692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5285  -10.6268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  2  0  0  0  0
  5  6  1  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007fa4d42c7b78>

HMDB0012880
     RDKit          3D
Acetamidopropanal
 17 16  0  0  0  0  0  0  0  0999 V2000
    2.8357    0.0318    0.7410 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6629    0.4986   -0.0459 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8529    1.4959   -0.7937 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3961   -0.1202    0.0203 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6922    0.3817   -0.7660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9653   -0.3755   -0.5890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4563   -0.3627    0.8076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4870   -0.9501    1.0618 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4953   -0.2664    1.7724 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3244   -0.8490    0.2976 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5666    0.8525    0.8945 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2397   -0.9352    0.6310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8349    1.4530   -0.5564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4011    0.2987   -1.8413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8521   -1.4247   -0.9370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7452    0.1299   -1.2062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9395    0.1418    1.5950 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  4 12  1  0
  5 13  1  0
  5 14  1  0
  6 15  1  0
  6 16  1  0
  7 17  1  0
M  END
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3D SDF for #<Metabolite:0x00007fa4d42c7b78>


  Mrv1652303102016462D          

  8  7  0  0  0  0            999 V2000
   10.2910   -9.9123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7660   -8.4831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3535   -9.1977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5909   -8.4831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1160   -9.9123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5285   -9.1977    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0034   -7.7692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5285  -10.6268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  2  0  0  0  0
  5  6  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0032084

> <DATABASE_NAME>
MIME

> <SMILES>
CC(=O)NCCC=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H9NO2/c1-5(8)6-3-2-4-7/h4H,2-3H2,1H3,(H,6,8)

> <INCHI_KEY>
ARJPPNFIEQKVBB-UHFFFAOYSA-N

> <FORMULA>
C5H9NO2

> <MOLECULAR_WEIGHT>
115.1305

> <EXACT_MASS>
115.063328537

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
11.83593905076419

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(3-oxopropyl)acetamide

> <ALOGPS_LOGP>
-0.72

> <JCHEM_LOGP>
-1.2502324700000003

> <ALOGPS_LOGS>
-0.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.100719410678707

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.664120946997095

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5718537368583139

> <JCHEM_POLAR_SURFACE_AREA>
46.17

> <JCHEM_REFRACTIVITY>
29.221200000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.02e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-acetamidopropanal

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for #<Metabolite:0x00007fa4d42c7b78>

HMDB0012880
     RDKit          3D
Acetamidopropanal
 17 16  0  0  0  0  0  0  0  0999 V2000
    2.8357    0.0318    0.7410 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6629    0.4986   -0.0459 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8529    1.4959   -0.7937 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3961   -0.1202    0.0203 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6922    0.3817   -0.7660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9653   -0.3755   -0.5890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4563   -0.3627    0.8076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4870   -0.9501    1.0618 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4953   -0.2664    1.7724 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3244   -0.8490    0.2976 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5666    0.8525    0.8945 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2397   -0.9352    0.6310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8349    1.4530   -0.5564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4011    0.2987   -1.8413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8521   -1.4247   -0.9370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7452    0.1299   -1.2062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9395    0.1418    1.5950 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  4 12  1  0
  5 13  1  0
  5 14  1  0
  6 15  1  0
  6 16  1  0
  7 17  1  0
M  END
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PDB for #<Metabolite:0x00007fa4d42c7b78>

HEADER    PROTEIN                                 10-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-MAR-20         0                                  
HETATM    1  C   UNK     0      19.210 -18.503   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      23.830 -15.835   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      23.060 -17.169   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      25.370 -15.835   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      20.750 -18.503   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      21.520 -17.169   0.000  0.00  0.00           N+0
HETATM    7  O   UNK     0      26.140 -14.503   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      21.520 -19.837   0.000  0.00  0.00           O+0
CONECT    1    5                                                            
CONECT    2    3    4                                                       
CONECT    3    2    6                                                       
CONECT    4    2    7                                                       
CONECT    5    1    8    6                                                  
CONECT    6    3    5                                                       
CONECT    7    4                                                            
CONECT    8    5                                                            
MASTER        0    0    0    0    0    0    0    0    8    0   14    0
END
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3D PDB for #<Metabolite:0x00007fa4d42c7b78>

COMPND    HMDB0012880
HETATM    1  C1  UNL     1       2.836   0.032   0.741  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.663   0.499  -0.046  1.00  0.00           C  
HETATM    3  O1  UNL     1       1.853   1.496  -0.794  1.00  0.00           O  
HETATM    4  N1  UNL     1       0.396  -0.120   0.020  1.00  0.00           N  
HETATM    5  C3  UNL     1      -0.692   0.382  -0.766  1.00  0.00           C  
HETATM    6  C4  UNL     1      -1.965  -0.376  -0.589  1.00  0.00           C  
HETATM    7  C5  UNL     1      -2.456  -0.363   0.808  1.00  0.00           C  
HETATM    8  O2  UNL     1      -3.487  -0.950   1.062  1.00  0.00           O  
HETATM    9  H1  UNL     1       2.495  -0.266   1.772  1.00  0.00           H  
HETATM   10  H2  UNL     1       3.324  -0.849   0.298  1.00  0.00           H  
HETATM   11  H3  UNL     1       3.567   0.853   0.894  1.00  0.00           H  
HETATM   12  H4  UNL     1       0.240  -0.935   0.631  1.00  0.00           H  
HETATM   13  H5  UNL     1      -0.835   1.453  -0.556  1.00  0.00           H  
HETATM   14  H6  UNL     1      -0.401   0.299  -1.841  1.00  0.00           H  
HETATM   15  H7  UNL     1      -1.852  -1.425  -0.937  1.00  0.00           H  
HETATM   16  H8  UNL     1      -2.745   0.130  -1.206  1.00  0.00           H  
HETATM   17  H9  UNL     1      -1.939   0.142   1.595  1.00  0.00           H  
CONECT    1    2    9   10   11
CONECT    2    3    3    4
CONECT    4    5   12
CONECT    5    6   13   14
CONECT    6    7   15   16
CONECT    7    8    8   17
END
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SMILES for #<Metabolite:0x00007fa4d42c7b78>

CC(=O)NCCC=O
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INCHI for #<Metabolite:0x00007fa4d42c7b78>

InChI=1S/C5H9NO2/c1-5(8)6-3-2-4-7/h4H,2-3H2,1H3,(H,6,8)
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Synonyms
ValueSource
N-(3-Oxopropyl)acetamideHMDB
3-AcetamidopropanalHMDB
3AAPHMDB
Molecular FormulaC5H9NO2
Average Mass115.1305
Monoisotopic Mass115.063328537
IUPAC NameN-(3-oxopropyl)acetamide
Traditional Name3-acetamidopropanal
CAS Registry NumberNot Available
SMILES
CC(=O)NCCC=O
InChI Identifier
InChI=1S/C5H9NO2/c1-5(8)6-3-2-4-7/h4H,2-3H2,1H3,(H,6,8)
InChI KeyARJPPNFIEQKVBB-UHFFFAOYSA-N