Showing metabocard for 5-Aminopentanal (MMDBc0052112)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-05-16 20:46:09 UTC
Update Date2025-01-15 23:54:36 UTC
Metabolite IDMMDBc0052112
Metabolite Identification
Common Name5-Aminopentanal
DescriptionThe aminoaldehydes 5-aminopentanal, derived from the oxidation of the diamines putrescine and cadaverine,is produced utilizing a copper amine oxidase (CAO) from Euphorbia characias latex and tested with in vitro cultivation of Leishmania infantum promastigotes.Whereas the aminoaldehydes derived from the oxidation of the diamines were stimulating factors for growth of Leishmania infantum promastigotes, the aldehydes derived from polyamines oxidation had a drastic inhibitory effect on the vitality and growth of these parasites. Thus, a double scenario arises, showing the use of aldehydes from diamines to obtain a large number of organisms of Leishmania infantum promastigotes to use in serological studies, whereas the aldehydes derived from polyamines could be used as a new strategy for therapeutic treatment against these parasites.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f923aecf6e8>

Structure #1
  Mrv1652309042000362D          

  7  6  0  0  0  0            999 V2000
    3.9039    1.4289    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
    4.6184    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
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 N   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
  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
  5  7  2  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007f923aecf6e8>

HMDB0012815
     RDKit          3D
5-Aminopentanal
 18 17  0  0  0  0  0  0  0  0999 V2000
    3.0569    0.2349   -0.1240 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7532    0.8320   -0.1877 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -0.3194   -0.1841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6219    0.3140   -0.2537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6978   -0.7773   -0.2498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0069   -0.1033   -0.3126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5877    0.0399   -1.3604 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0474   -0.6205    0.4733 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4310    0.0451   -1.0748 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6125    1.4170    0.7624 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6206    1.4800   -1.0530 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8125   -0.8702    0.7725 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9285   -1.0335   -1.0130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7420    1.0154   -1.0885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7621    0.8711    0.7088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5166   -1.4306   -1.1408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6040   -1.3730    0.6752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4736    0.2785    0.5960 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  2  0
  1  8  1  0
  1  9  1  0
  2 10  1  0
  2 11  1  0
  3 12  1  0
  3 13  1  0
  4 14  1  0
  4 15  1  0
  5 16  1  0
  5 17  1  0
  6 18  1  0
M  END
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3D SDF for #<Metabolite:0x00007f923aecf6e8>

Structure #1
  Mrv1652309042000362D          

  7  6  0  0  0  0            999 V2000
    3.9039    1.4289    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
    4.6184    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
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 N   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
  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
  5  7  2  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0052112

> <DATABASE_NAME>
MIME

> <SMILES>
NCCCCC=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H11NO/c6-4-2-1-3-5-7/h5H,1-4,6H2

> <INCHI_KEY>
SZBGXBOFCGNPEU-UHFFFAOYSA-N

> <FORMULA>
C5H11NO

> <MOLECULAR_WEIGHT>
101.1469

> <EXACT_MASS>
101.084063979

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
11.735503413097618

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-aminopentanal

> <ALOGPS_LOGP>
-0.10

> <JCHEM_LOGP>
-0.335849203

> <ALOGPS_LOGS>
-0.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.61812245149715

> <JCHEM_PKA_STRONGEST_BASIC>
10.005111898443383

> <JCHEM_POLAR_SURFACE_AREA>
43.09

> <JCHEM_REFRACTIVITY>
29.1334

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.96e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-aminopentanal

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for #<Metabolite:0x00007f923aecf6e8>

HMDB0012815
     RDKit          3D
5-Aminopentanal
 18 17  0  0  0  0  0  0  0  0999 V2000
    3.0569    0.2349   -0.1240 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7532    0.8320   -0.1877 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -0.3194   -0.1841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6219    0.3140   -0.2537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6978   -0.7773   -0.2498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0069   -0.1033   -0.3126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5877    0.0399   -1.3604 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0474   -0.6205    0.4733 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4310    0.0451   -1.0748 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6125    1.4170    0.7624 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6206    1.4800   -1.0530 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8125   -0.8702    0.7725 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9285   -1.0335   -1.0130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7420    1.0154   -1.0885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7621    0.8711    0.7088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5166   -1.4306   -1.1408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6040   -1.3730    0.6752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4736    0.2785    0.5960 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  2  0
  1  8  1  0
  1  9  1  0
  2 10  1  0
  2 11  1  0
  3 12  1  0
  3 13  1  0
  4 14  1  0
  4 15  1  0
  5 16  1  0
  5 17  1  0
  6 18  1  0
M  END
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PDB for #<Metabolite:0x00007f923aecf6e8>

HEADER    PROTEIN                                 04-SEP-20   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: Structure #1                                      
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-20         0                                  
HETATM    1  C   UNK     0       7.287   2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.621   3.437   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.955   2.667   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       3.286   3.437   0.000  0.00  0.00           N+0
HETATM    7  O   UNK     0      11.288   3.437   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4                                                            
CONECT    7    5                                                            
MASTER        0    0    0    0    0    0    0    0    7    0   12    0
END
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3D PDB for #<Metabolite:0x00007f923aecf6e8>

COMPND    HMDB0012815
HETATM    1  N1  UNL     1       3.057   0.235  -0.124  1.00  0.00           N  
HETATM    2  C1  UNL     1       1.753   0.832  -0.188  1.00  0.00           C  
HETATM    3  C2  UNL     1       0.750  -0.319  -0.184  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.622   0.314  -0.254  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.698  -0.777  -0.250  1.00  0.00           C  
HETATM    6  C5  UNL     1      -3.007  -0.103  -0.313  1.00  0.00           C  
HETATM    7  O1  UNL     1      -3.588   0.040  -1.360  1.00  0.00           O  
HETATM    8  H1  UNL     1       3.047  -0.620   0.473  1.00  0.00           H  
HETATM    9  H2  UNL     1       3.431   0.045  -1.075  1.00  0.00           H  
HETATM   10  H3  UNL     1       1.613   1.417   0.762  1.00  0.00           H  
HETATM   11  H4  UNL     1       1.621   1.480  -1.053  1.00  0.00           H  
HETATM   12  H5  UNL     1       0.813  -0.870   0.773  1.00  0.00           H  
HETATM   13  H6  UNL     1       0.928  -1.034  -1.013  1.00  0.00           H  
HETATM   14  H7  UNL     1      -0.742   1.015  -1.089  1.00  0.00           H  
HETATM   15  H8  UNL     1      -0.762   0.871   0.709  1.00  0.00           H  
HETATM   16  H9  UNL     1      -1.517  -1.431  -1.141  1.00  0.00           H  
HETATM   17  H10 UNL     1      -1.604  -1.373   0.675  1.00  0.00           H  
HETATM   18  H11 UNL     1      -3.474   0.278   0.596  1.00  0.00           H  
CONECT    1    2    8    9
CONECT    2    3   10   11
CONECT    3    4   12   13
CONECT    4    5   14   15
CONECT    5    6   16   17
CONECT    6    7    7   18
END
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SMILES for #<Metabolite:0x00007f923aecf6e8>

NCCCCC=O
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INCHI for #<Metabolite:0x00007f923aecf6e8>

InChI=1S/C5H11NO/c6-4-2-1-3-5-7/h5H,1-4,6H2
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Synonyms
ValueSource
5-Amino-pentanalChEBI
Molecular FormulaC5H11NO
Average Mass101.1469
Monoisotopic Mass101.084063979
IUPAC Name5-aminopentanal
Traditional Name5-aminopentanal
CAS Registry NumberNot Available
SMILES
NCCCCC=O
InChI Identifier
InChI=1S/C5H11NO/c6-4-2-1-3-5-7/h5H,1-4,6H2
InChI KeySZBGXBOFCGNPEU-UHFFFAOYSA-N