Showing metabocard for sec-Butylamine (MMDBc0000277)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2020-10-27 23:48:32 UTC
Update Date2024-04-30 19:31:44 UTC
Metabolite IDMMDBc0000277
Metabolite Identification
Common Namesec-Butylamine
Descriptionsec-Butylamine is one of the four isomeric amines of butane, the others being n-butylamine, tert-butylamine and isobutylamine. It is very harmful to aquatic organisms. (Wikipedia
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f55ccc596e8>


  Mrv0541 02241221342D          

  5  4  0  0  0  0            999 V2000
   -3.5357    3.5357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8212    3.9482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1068    3.5357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3923    3.9482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8212    4.7732    0.0000 N   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
  3  4  1  0  0  0  0
  2  5  1  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007f55ccc596e8>

HMDB0032179
     RDKit          3D
sec-Butylamine
 16 15  0  0  0  0  0  0  0  0999 V2000
    1.8544    0.2587   -0.0769 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6646   -0.6270   -0.3725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5725   -0.1628    0.3680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9762    1.2292    0.0067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6689   -1.0592    0.1550 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7812    1.2486   -0.5495 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9266    0.3776    1.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7570   -0.2813   -0.4647 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4859   -0.7027   -1.4704 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9171   -1.6365    0.0229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3127   -0.1714    1.4484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2114    1.9911    0.2515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8739    1.4852    0.5992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2872    1.3046   -1.0661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6751   -1.5070   -0.7938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8087   -1.7472    0.9209 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
  3  5  1  0
  1  6  1  0
  1  7  1  0
  1  8  1  0
  2  9  1  0
  2 10  1  0
  3 11  1  0
  4 12  1  0
  4 13  1  0
  4 14  1  0
  5 15  1  0
  5 16  1  0
M  END
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3D SDF for #<Metabolite:0x00007f55ccc596e8>


  Mrv0541 02241221342D          

  5  4  0  0  0  0            999 V2000
   -3.5357    3.5357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8212    3.9482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1068    3.5357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3923    3.9482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8212    4.7732    0.0000 N   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
  3  4  1  0  0  0  0
  2  5  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0000277

> <DATABASE_NAME>
MIME

> <SMILES>
CCC(C)N

> <INCHI_IDENTIFIER>
InChI=1S/C4H11N/c1-3-4(2)5/h4H,3,5H2,1-2H3

> <INCHI_KEY>
BHRZNVHARXXAHW-UHFFFAOYSA-N

> <FORMULA>
C4H11N

> <MOLECULAR_WEIGHT>
73.1368

> <EXACT_MASS>
73.089149357

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
9.519435113826193

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
butan-2-amine

> <ALOGPS_LOGP>
0.79

> <JCHEM_LOGP>
0.670446509

> <ALOGPS_LOGS>
0.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.43899413708756

> <JCHEM_POLAR_SURFACE_AREA>
26.02

> <JCHEM_REFRACTIVITY>
23.610200000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.99e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sec-butylamine

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for #<Metabolite:0x00007f55ccc596e8>

HMDB0032179
     RDKit          3D
sec-Butylamine
 16 15  0  0  0  0  0  0  0  0999 V2000
    1.8544    0.2587   -0.0769 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6646   -0.6270   -0.3725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5725   -0.1628    0.3680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9762    1.2292    0.0067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6689   -1.0592    0.1550 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7812    1.2486   -0.5495 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9266    0.3776    1.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7570   -0.2813   -0.4647 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4859   -0.7027   -1.4704 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9171   -1.6365    0.0229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3127   -0.1714    1.4484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2114    1.9911    0.2515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8739    1.4852    0.5992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2872    1.3046   -1.0661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6751   -1.5070   -0.7938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8087   -1.7472    0.9209 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
  3  5  1  0
  1  6  1  0
  1  7  1  0
  1  8  1  0
  2  9  1  0
  2 10  1  0
  3 11  1  0
  4 12  1  0
  4 13  1  0
  4 14  1  0
  5 15  1  0
  5 16  1  0
M  END
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PDB for #<Metabolite:0x00007f55ccc596e8>

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  C   UNK     0      -6.600   6.600   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.266   7.370   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.933   6.600   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.599   7.370   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0      -5.266   8.910   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3    5                                                  
CONECT    3    2    4                                                       
CONECT    4    3                                                            
CONECT    5    2                                                            
MASTER        0    0    0    0    0    0    0    0    5    0    8    0
END
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3D PDB for #<Metabolite:0x00007f55ccc596e8>

COMPND    HMDB0032179
HETATM    1  C1  UNL     1       1.854   0.259  -0.077  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.665  -0.627  -0.372  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.573  -0.163   0.368  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.976   1.229   0.007  1.00  0.00           C  
HETATM    5  N1  UNL     1      -1.669  -1.059   0.155  1.00  0.00           N  
HETATM    6  H1  UNL     1       1.781   1.249  -0.550  1.00  0.00           H  
HETATM    7  H2  UNL     1       1.927   0.378   1.021  1.00  0.00           H  
HETATM    8  H3  UNL     1       2.757  -0.281  -0.465  1.00  0.00           H  
HETATM    9  H4  UNL     1       0.486  -0.703  -1.470  1.00  0.00           H  
HETATM   10  H5  UNL     1       0.917  -1.637   0.023  1.00  0.00           H  
HETATM   11  H6  UNL     1      -0.313  -0.171   1.448  1.00  0.00           H  
HETATM   12  H7  UNL     1      -0.211   1.991   0.251  1.00  0.00           H  
HETATM   13  H8  UNL     1      -1.874   1.485   0.599  1.00  0.00           H  
HETATM   14  H9  UNL     1      -1.287   1.305  -1.066  1.00  0.00           H  
HETATM   15  H10 UNL     1      -1.675  -1.507  -0.794  1.00  0.00           H  
HETATM   16  H11 UNL     1      -1.809  -1.747   0.921  1.00  0.00           H  
CONECT    1    2    6    7    8
CONECT    2    3    9   10
CONECT    3    4    5   11
CONECT    4   12   13   14
CONECT    5   15   16
END
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SMILES for #<Metabolite:0x00007f55ccc596e8>

CCC(C)N
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INCHI for #<Metabolite:0x00007f55ccc596e8>

InChI=1S/C4H11N/c1-3-4(2)5/h4H,3,5H2,1-2H3
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Synonyms
ValueSource
1-MethylpropanamineChEBI
1-MethylpropylamineChEBI
2-ABChEBI
2-AminobutaneChEBI
2-ButanamineChEBI
2-ButylamineChEBI
ButylamineChEBI
Secondary butylamineChEBI
(+-)-Sec-butylamineHMDB
(+/-)-2-aminobutaneHMDB
(+/-)-sec-butylamineHMDB
(RS)-2-AminobutaneHMDB
(RS)-Sec-butylamineHMDB
1-Methyl-propylamineHMDB
ButafumeHMDB
DL-2-ButylamineHMDB
Sec-butanamineHMDB
TutaneHMDB
Molecular FormulaC4H11N
Average Mass73.1368
Monoisotopic Mass73.089149357
IUPAC Namebutan-2-amine
Traditional Namesec-butylamine
CAS Registry Number13952-84-6
SMILES
CCC(C)N
InChI Identifier
InChI=1S/C4H11N/c1-3-4(2)5/h4H,3,5H2,1-2H3
InChI KeyBHRZNVHARXXAHW-UHFFFAOYSA-N