Showing metabocard for isopropylamine (MMDBc0054518)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-06-05 23:16:33 UTC
Update Date2024-09-29 06:18:30 UTC
Metabolite IDMMDBc0054518
Metabolite Identification
Common Nameisopropylamine
DescriptionIsopropylamine, also known as 2-aminopropane or 2-propanamine, belongs to the class of organic compounds known as monoalkylamines. These are organic compounds containing an primary aliphatic amine group. Isopropylamine exists in all living organisms, ranging from bacteria to humans. Isopropylamine is an ammoniacal and fishy tasting compound. Isopropylamine is found, on average, in the highest concentration within a few different foods, such as corns (Zea mays), red wine, and white wine. Isopropylamine has also been detected, but not quantified in, soy beans (Glycine max). This could make isopropylamine a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Isopropylamine.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f46d81dc830>


  Mrv0541 02241221172D          

  4  3  0  0  0  0            999 V2000
    1.2375    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    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
M  END
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3D MOL for #<Metabolite:0x00007f46d81dc830>

HMDB0253679
     RDKit          3D
ISOPROPYLAMINE
 13 12  0  0  0  0  0  0  0  0999 V2000
   -0.3694   -1.3411   -0.3783 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1184    0.0845   -0.2385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7516    0.9304    0.6257 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5183    0.1330    0.1791 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3649   -1.2820   -0.8770 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3147   -1.8444   -1.1030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4145   -1.8827    0.5677 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1030    0.4994   -1.2837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7363    0.4931    0.8491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9607    1.9182    0.1359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2768    1.2034    1.6067 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6608    1.1229    0.5301 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1589   -0.0347   -0.6137 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  1  5  1  0
  1  6  1  0
  1  7  1  0
  2  8  1  0
  3  9  1  0
  3 10  1  0
  3 11  1  0
  4 12  1  0
  4 13  1  0
M  END
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3D SDF for #<Metabolite:0x00007f46d81dc830>


  Mrv0541 02241221172D          

  4  3  0  0  0  0            999 V2000
    1.2375    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    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
M  END
> <DATABASE_ID>
MMDBc0054518

> <DATABASE_NAME>
MIME

> <SMILES>
CC(C)N

> <INCHI_IDENTIFIER>
InChI=1S/C3H9N/c1-3(2)4/h3H,4H2,1-2H3

> <INCHI_KEY>
JJWLVOIRVHMVIS-UHFFFAOYSA-N

> <FORMULA>
C3H9N

> <MOLECULAR_WEIGHT>
59.1103

> <EXACT_MASS>
59.073499293

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
7.613010914509436

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
propan-2-amine

> <ALOGPS_LOGP>
-0.05

> <JCHEM_LOGP>
0.14792411400000025

> <ALOGPS_LOGS>
0.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.428328146706994

> <JCHEM_POLAR_SURFACE_AREA>
26.02

> <JCHEM_REFRACTIVITY>
19.0862

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.05e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
isopropylamine

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for #<Metabolite:0x00007f46d81dc830>

HMDB0253679
     RDKit          3D
ISOPROPYLAMINE
 13 12  0  0  0  0  0  0  0  0999 V2000
   -0.3694   -1.3411   -0.3783 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1184    0.0845   -0.2385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7516    0.9304    0.6257 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5183    0.1330    0.1791 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3649   -1.2820   -0.8770 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3147   -1.8444   -1.1030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4145   -1.8827    0.5677 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1030    0.4994   -1.2837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7363    0.4931    0.8491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9607    1.9182    0.1359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2768    1.2034    1.6067 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6608    1.1229    0.5301 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1589   -0.0347   -0.6137 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  1  5  1  0
  1  6  1  0
  1  7  1  0
  2  8  1  0
  3  9  1  0
  3 10  1  0
  3 11  1  0
  4 12  1  0
  4 13  1  0
M  END
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PDB for #<Metabolite:0x00007f46d81dc830>

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  N   UNK     0       2.310   1.334   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2                                                            
MASTER        0    0    0    0    0    0    0    0    4    0    6    0
END
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3D PDB for #<Metabolite:0x00007f46d81dc830>

COMPND    HMDB0253679
HETATM    1  C1  UNL     1      -0.369  -1.341  -0.378  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.118   0.085  -0.239  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.752   0.930   0.626  1.00  0.00           C  
HETATM    4  N1  UNL     1       1.518   0.133   0.179  1.00  0.00           N  
HETATM    5  H1  UNL     1      -1.365  -1.282  -0.877  1.00  0.00           H  
HETATM    6  H2  UNL     1       0.315  -1.844  -1.103  1.00  0.00           H  
HETATM    7  H3  UNL     1      -0.414  -1.883   0.568  1.00  0.00           H  
HETATM    8  H4  UNL     1       0.103   0.499  -1.284  1.00  0.00           H  
HETATM    9  H5  UNL     1      -1.736   0.493   0.849  1.00  0.00           H  
HETATM   10  H6  UNL     1      -0.961   1.918   0.136  1.00  0.00           H  
HETATM   11  H7  UNL     1      -0.277   1.203   1.607  1.00  0.00           H  
HETATM   12  H8  UNL     1       1.661   1.123   0.530  1.00  0.00           H  
HETATM   13  H9  UNL     1       2.159  -0.035  -0.614  1.00  0.00           H  
CONECT    1    2    5    6    7
CONECT    2    3    4    8
CONECT    3    9   10   11
CONECT    4   12   13
END
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SMILES for #<Metabolite:0x00007f46d81dc830>

CC(C)N
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INCHI for #<Metabolite:0x00007f46d81dc830>

InChI=1S/C3H9N/c1-3(2)4/h3H,4H2,1-2H3
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Synonyms
ValueSource
2-AminopropaneChEBI
2-PropanamineChEBI
MonoisopropylamineChEBI
2-PropylamineMeSH
2-Propylamine hydrochlorideMeSH
2-Propylamine sulfiteMeSH
Molecular FormulaC3H9N
Average Mass59.1103
Monoisotopic Mass59.073499293
IUPAC Namepropan-2-amine
Traditional Nameisopropylamine
CAS Registry NumberNot Available
SMILES
CC(C)N
InChI Identifier
InChI=1S/C3H9N/c1-3(2)4/h3H,4H2,1-2H3
InChI KeyJJWLVOIRVHMVIS-UHFFFAOYSA-N