Showing metabocard for Azoxybacilin (MMDBc0004991)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-05-14 22:45:40 UTC
Update Date2022-08-31 06:23:15 UTC
Metabolite IDMMDBc0004991
Metabolite Identification
Common NameAzoxybacilin
Descriptionazoxybacilin belongs to the class of organic compounds known as l-alpha-amino acids. These are alpha amino acids which have the L-configuration of the alpha-carbon atom. azoxybacilin is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a significant number of articles have been published on azoxybacilin.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007f921b8d38a8>


  Mrv1652305152100452D          

 12 11  0  0  1  0            999 V2000
   -1.6204    0.7145    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
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.9520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059    1.1270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    0.3020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  5  4  1  0  0  0  0
  4  6  1  1  0  0  0
  7  1  1  0  0  0  0
  8  3  1  0  0  0  0
  8  7  2  0  0  0  0
  9  5  2  0  0  0  0
 10  5  1  0  0  0  0
 11  8  2  0  0  0  0
  4 12  1  1  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007f921b8d38a8>

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3D SDF for #<Metabolite:0x00007f921b8d38a8>

  Mrv1652305152100452D          

 12 11  0  0  1  0            999 V2000
   -1.6204    0.7145    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
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.9520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059    1.1270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    0.3020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  5  4  1  0  0  0  0
  4  6  1  1  0  0  0
  7  1  1  0  0  0  0
  8  3  1  0  0  0  0
  8  7  2  0  0  0  0
  9  5  2  0  0  0  0
 10  5  1  0  0  0  0
 11  8  2  0  0  0  0
  4 12  1  1  0  0  0
M  END
> <DATABASE_ID>
MMDBc0004991

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@](N)(CCN(=O)=NC)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H11N3O3/c1-7-8(11)3-2-4(6)5(9)10/h4H,2-3,6H2,1H3,(H,9,10)/b8-7-/t4-/m0/s1

> <INCHI_KEY>
KFZWEFIJHQUPCM-JMRMDATBSA-N

> <FORMULA>
C5H11N3O3

> <MOLECULAR_WEIGHT>
161.161

> <EXACT_MASS>
161.080041226

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
15.088071613243871

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(3S)-3-amino-3-carboxypropyl]-oxo-$l^{5}-azanylidene}(methyl)amine

> <ALOGPS_LOGP>
-3.10

> <JCHEM_LOGP>
-4.150901315570969

> <ALOGPS_LOGS>
-1.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.9733875711517963

> <JCHEM_PKA_STRONGEST_BASIC>
9.468414845043396

> <JCHEM_POLAR_SURFACE_AREA>
104.43

> <JCHEM_REFRACTIVITY>
37.182300000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.78e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(3S)-3-amino-3-carboxypropyl-oxo-$l^{5}-azanylidene](methyl)amine

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007f921b8d38a8>
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PDB for #<Metabolite:0x00007f921b8d38a8>
HEADER    PROTEIN                                 15-MAY-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-MAY-21         0                                  
HETATM    1  C   UNK     0      -3.025   1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.976   2.104   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.644   2.104   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.977   1.334   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       3.644   3.644   0.000  0.00  0.00           N+0
HETATM    7  N   UNK     0      -1.691   2.104   0.000  0.00  0.00           N+0
HETATM    8  N   UNK     0      -0.357   1.334   0.000  0.00  0.00           N+0
HETATM    9  O   UNK     0       6.311   2.104   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       4.977  -0.206   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      -0.357  -0.206   0.000  0.00  0.00           O+0
HETATM   12  H   UNK     0       3.644   0.564   0.000  0.00  0.00           H+0
CONECT    1    7                                                            
CONECT    2    3    4                                                       
CONECT    3    2    8                                                       
CONECT    4    2    5    6   12                                             
CONECT    5    4    9   10                                                  
CONECT    6    4                                                            
CONECT    7    1    8                                                       
CONECT    8    3    7   11                                                  
CONECT    9    5                                                            
CONECT   10    5                                                            
CONECT   11    8                                                            
CONECT   12    4                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   22    0
END

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3D PDB for #<Metabolite:0x00007f921b8d38a8>
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SMILES for #<Metabolite:0x00007f921b8d38a8>
[H][C@](N)(CCN(=O)=NC)C(O)=O
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INCHI for #<Metabolite:0x00007f921b8d38a8>
InChI=1S/C5H11N3O3/c1-7-8(11)3-2-4(6)5(9)10/h4H,2-3,6H2,1H3,(H,9,10)/b8-7-/t4-/m0/s1
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Synonyms
ValueSource
[(3S)-3-Amino-4-hydroxy-4-oxobutyl]-(Z)-methylimino-oxidoazaniumChEBI
Molecular FormulaC5H11N3O3
Average Mass161.161
Monoisotopic Mass161.080041226
IUPAC Name{[(3S)-3-amino-3-carboxypropyl]-oxo-$l^{5}-azanylidene}(methyl)amine
Traditional Name[(3S)-3-amino-3-carboxypropyl-oxo-$l^{5}-azanylidene](methyl)amine
CAS Registry NumberNot Available
SMILES
[H][C@](N)(CCN(=O)=NC)C(O)=O
InChI Identifier
InChI=1S/C5H11N3O3/c1-7-8(11)3-2-4(6)5(9)10/h4H,2-3,6H2,1H3,(H,9,10)/b8-7-/t4-/m0/s1
InChI KeyKFZWEFIJHQUPCM-JMRMDATBSA-N