Showing metabocard for N-isopentylacetamide (MMDBc0028294)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-05-15 17:56:50 UTC
Update Date2022-08-31 06:53:47 UTC
Metabolite IDMMDBc0028294
Metabolite Identification
Common NameN-isopentylacetamide
Description
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007f46e407f6e8>


  Mrv1533004241518092D          

  9  8  0  0  0  0            999 V2000
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007f46e407f6e8>

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3D SDF for #<Metabolite:0x00007f46e407f6e8>

  Mrv1533004241518092D          

  9  8  0  0  0  0            999 V2000
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0028294

> <DATABASE_NAME>
MIME

> <SMILES>
CC(C)CCNC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H15NO/c1-6(2)4-5-8-7(3)9/h6H,4-5H2,1-3H3,(H,8,9)

> <INCHI_KEY>
XWDCLPNMPBQWCW-UHFFFAOYSA-N

> <FORMULA>
C7H15NO

> <MOLECULAR_WEIGHT>
129.203

> <EXACT_MASS>
129.115364107

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
15.638297755343885

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
1.18

> <JCHEM_LOGP>
0.804305848666667

> <ALOGPS_LOGS>
-0.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.60474453081722

> <JCHEM_PKA_STRONGEST_BASIC>
-1.4163220799124079

> <JCHEM_POLAR_SURFACE_AREA>
29.1

> <JCHEM_REFRACTIVITY>
37.7848

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.56e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(3-methylbutyl)acetamide

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for #<Metabolite:0x00007f46e407f6e8>
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PDB for #<Metabolite:0x00007f46e407f6e8>
HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0       3.286   3.437   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.620   1.127   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.287   2.667   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       8.621   3.437   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       9.955   2.667   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      11.288   3.437   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       9.955   1.127   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   16    0
END

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3D PDB for #<Metabolite:0x00007f46e407f6e8>
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SMILES for #<Metabolite:0x00007f46e407f6e8>
CC(C)CCNC(C)=O
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INCHI for #<Metabolite:0x00007f46e407f6e8>
InChI=1S/C7H15NO/c1-6(2)4-5-8-7(3)9/h6H,4-5H2,1-3H3,(H,8,9)
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SynonymsNot Available
Molecular FormulaC7H15NO
Average Mass129.203
Monoisotopic Mass129.115364107
IUPAC NameN-(3-methylbutyl)acetamide
Traditional NameN-(3-methylbutyl)acetamide
CAS Registry NumberNot Available
SMILES
CC(C)CCNC(C)=O
InChI Identifier
InChI=1S/C7H15NO/c1-6(2)4-5-8-7(3)9/h6H,4-5H2,1-3H3,(H,8,9)
InChI KeyXWDCLPNMPBQWCW-UHFFFAOYSA-N