Showing metabocard for N-Carbamoylputrescine (MMDBc0049944)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-04-29 22:46:46 UTC
Update Date2022-09-01 02:17:29 UTC
Metabolite IDMMDBc0049944
Metabolite Identification
Common NameN-Carbamoylputrescine
DescriptionN-Carbamoylputrescine is found in cereals and cereal products. N-Carbamoylputrescine is an alkaloid from Hordeum vulgare (barley) and Sesamum indicum (sesame).
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f121c00ec88>


  Mrv1652305142023402D          

  9  8  0  0  0  0            999 V2000
 9991.1554 9991.3205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9990.4411 9990.9091    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9991.8691 9990.9091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9989.7265 9991.3205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9992.5842 9991.3205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9989.0122 9990.9091    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9989.7265 9992.1455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9993.2993 9990.9091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.0124 9991.3205    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
Download

3D MOL for #<Metabolite:0x00007f121c00ec88>

HMDB0033458
     RDKit          3D
N-Carbamoylputrescine
 22 21  0  0  0  0  0  0  0  0999 V2000
   -2.4531    1.2310   -0.3809 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5069   -0.0260    0.3130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7467   -1.1173   -0.3667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2819   -0.8169   -0.5252 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4046   -0.6002    0.8046 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8104   -0.3144    0.6696 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2555    0.8242   -0.0553 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    1.1264   -0.2036 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4416    1.6081   -0.5935 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3156    1.1316   -1.4159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7606    1.8808    0.0490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5650   -0.4009    0.4188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0850    0.1154    1.3237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9059   -2.0792    0.1610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1739   -1.2069   -1.4071 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2337   -1.6926   -0.9932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1351    0.0228   -1.2075 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3056   -1.4819    1.4687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0598    0.2734    1.3223 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5545   -0.9349    1.1004 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9923    1.7317   -0.9480 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3543    0.7256    0.4659 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  1 10  1  0
  1 11  1  0
  2 12  1  0
  2 13  1  0
  3 14  1  0
  3 15  1  0
  4 16  1  0
  4 17  1  0
  5 18  1  0
  5 19  1  0
  6 20  1  0
  8 21  1  0
  8 22  1  0
M  END
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3D SDF for #<Metabolite:0x00007f121c00ec88>


  Mrv1652305142023402D          

  9  8  0  0  0  0            999 V2000
 9991.1554 9991.3205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9990.4411 9990.9091    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9991.8691 9990.9091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9989.7265 9991.3205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9992.5842 9991.3205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9989.0122 9990.9091    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9989.7265 9992.1455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9993.2993 9990.9091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.0124 9991.3205    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0049944

> <DATABASE_NAME>
MIME

> <SMILES>
NCCCCNC(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H13N3O/c6-3-1-2-4-8-5(7)9/h1-4,6H2,(H3,7,8,9)

> <INCHI_KEY>
YANFYYGANIYHGI-UHFFFAOYSA-N

> <FORMULA>
C5H13N3O

> <MOLECULAR_WEIGHT>
131.1762

> <EXACT_MASS>
131.105862053

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
14.58631156865809

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4-aminobutyl)urea

> <ALOGPS_LOGP>
-1.22

> <JCHEM_LOGP>
-1.3598191946666665

> <ALOGPS_LOGS>
-0.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.847533757470934

> <JCHEM_PKA_STRONGEST_BASIC>
9.904072076833382

> <JCHEM_POLAR_SURFACE_AREA>
81.14

> <JCHEM_REFRACTIVITY>
35.4991

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.18e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-carbamoylputrescine

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for #<Metabolite:0x00007f121c00ec88>

HMDB0033458
     RDKit          3D
N-Carbamoylputrescine
 22 21  0  0  0  0  0  0  0  0999 V2000
   -2.4531    1.2310   -0.3809 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5069   -0.0260    0.3130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7467   -1.1173   -0.3667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2819   -0.8169   -0.5252 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4046   -0.6002    0.8046 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8104   -0.3144    0.6696 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2555    0.8242   -0.0553 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    1.1264   -0.2036 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4416    1.6081   -0.5935 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3156    1.1316   -1.4159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7606    1.8808    0.0490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5650   -0.4009    0.4188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0850    0.1154    1.3237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9059   -2.0792    0.1610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1739   -1.2069   -1.4071 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2337   -1.6926   -0.9932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1351    0.0228   -1.2075 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3056   -1.4819    1.4687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0598    0.2734    1.3223 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5545   -0.9349    1.1004 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9923    1.7317   -0.9480 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3543    0.7256    0.4659 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  1 10  1  0
  1 11  1  0
  2 12  1  0
  2 13  1  0
  3 14  1  0
  3 15  1  0
  4 16  1  0
  4 17  1  0
  5 18  1  0
  5 19  1  0
  6 20  1  0
  8 21  1  0
  8 22  1  0
M  END
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PDB for #<Metabolite:0x00007f121c00ec88>

HEADER    PROTEIN                                 14-MAY-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   14-MAY-20         0                                  
HETATM    1  C   UNK     0    8650.1578650.465   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0    8648.8238649.697   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0    8651.4898649.697   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0    8647.4898650.465   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0    8652.8248650.465   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0    8646.1568649.697   0.000  0.00  0.00           N+0
HETATM    7  O   UNK     0    8647.4898652.005   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0    8654.1598649.697   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0    8655.4908650.465   0.000  0.00  0.00           N+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    5                                                       
CONECT    4    2    6    7                                                  
CONECT    5    3    8                                                       
CONECT    6    4                                                            
CONECT    7    4                                                            
CONECT    8    5    9                                                       
CONECT    9    8                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   16    0
END
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3D PDB for #<Metabolite:0x00007f121c00ec88>

COMPND    HMDB0033458
HETATM    1  N1  UNL     1      -2.453   1.231  -0.381  1.00  0.00           N  
HETATM    2  C1  UNL     1      -2.507  -0.026   0.313  1.00  0.00           C  
HETATM    3  C2  UNL     1      -1.747  -1.117  -0.367  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.282  -0.817  -0.525  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.405  -0.600   0.805  1.00  0.00           C  
HETATM    6  N2  UNL     1       1.810  -0.314   0.670  1.00  0.00           N  
HETATM    7  C5  UNL     1       2.256   0.824  -0.055  1.00  0.00           C  
HETATM    8  N3  UNL     1       3.637   1.126  -0.204  1.00  0.00           N  
HETATM    9  O1  UNL     1       1.442   1.608  -0.594  1.00  0.00           O  
HETATM   10  H1  UNL     1      -2.316   1.132  -1.416  1.00  0.00           H  
HETATM   11  H2  UNL     1      -1.761   1.881   0.049  1.00  0.00           H  
HETATM   12  H3  UNL     1      -3.565  -0.401   0.419  1.00  0.00           H  
HETATM   13  H4  UNL     1      -2.085   0.115   1.324  1.00  0.00           H  
HETATM   14  H5  UNL     1      -1.906  -2.079   0.161  1.00  0.00           H  
HETATM   15  H6  UNL     1      -2.174  -1.207  -1.407  1.00  0.00           H  
HETATM   16  H7  UNL     1       0.234  -1.693  -0.993  1.00  0.00           H  
HETATM   17  H8  UNL     1      -0.135   0.023  -1.208  1.00  0.00           H  
HETATM   18  H9  UNL     1       0.306  -1.482   1.469  1.00  0.00           H  
HETATM   19  H10 UNL     1      -0.060   0.273   1.322  1.00  0.00           H  
HETATM   20  H11 UNL     1       2.555  -0.935   1.100  1.00  0.00           H  
HETATM   21  H12 UNL     1       3.992   1.732  -0.948  1.00  0.00           H  
HETATM   22  H13 UNL     1       4.354   0.726   0.466  1.00  0.00           H  
CONECT    1    2   10   11
CONECT    2    3   12   13
CONECT    3    4   14   15
CONECT    4    5   16   17
CONECT    5    6   18   19
CONECT    6    7   20
CONECT    7    8    9    9
CONECT    8   21   22
END
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SMILES for #<Metabolite:0x00007f121c00ec88>

NCCCCNC(N)=O
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INCHI for #<Metabolite:0x00007f121c00ec88>

InChI=1S/C5H13N3O/c6-3-1-2-4-8-5(7)9/h1-4,6H2,(H3,7,8,9)
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Synonyms
ValueSource
(4-Aminobutyl)-ureaHMDB
1-(4-Aminobutyl)ureaHMDB
(4-Aminobutyl)ureaHMDB
1-Amino-4-ureidobutaneHMDB
N-(4-Aminobutyl)ureaHMDB
N-CarbamoylputrescineHMDB
N-CarbamylputrescineHMDB
Molecular FormulaC5H13N3O
Average Mass131.1762
Monoisotopic Mass131.105862053
IUPAC Name(4-aminobutyl)urea
Traditional NameN-carbamoylputrescine
CAS Registry Number6851-51-0
SMILES
NCCCCNC(N)=O
InChI Identifier
InChI=1S/C5H13N3O/c6-3-1-2-4-8-5(7)9/h1-4,6H2,(H3,7,8,9)
InChI KeyYANFYYGANIYHGI-UHFFFAOYSA-N