Showing metabocard for D-Ala-D-Ala (MMDBc0031747)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-18 01:47:37 UTC
Update Date2022-08-31 18:24:15 UTC
Metabolite IDMMDBc0031747
Metabolite Identification
Common NameD-Ala-D-Ala
DescriptionD-Ala-D-Ala is a dipeptide composed of two D-alanine residues. It is assembled via the enzyme D-alanine--D-alanine ligase B. D-Ala-D-Ala is a critical component to cell wall (peptidoglycan) biogenesis in E. coli.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f1221c47748>


  Mrv1652312131717212D          

 11 10  0  0  0  0            999 V2000
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    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
   -0.4125   -0.7145    0.0000 C   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
    0.8250    1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  4  0  0  0
  8  5  2  0  0  0  0
  9  5  1  0  0  0  0
 10  6  2  0  0  0  0
 11  6  1  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007f1221c47748>

HMDB0246213
     RDKit          3D
Alanyl-D-alanine
 23 22  0  0  0  0  0  0  0  0999 V2000
   -2.9508   -0.5311   -0.1653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8886    0.4954    0.2266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8972    1.6118   -0.6697 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5576   -0.1503    0.3448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4327   -1.1694    1.2802 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4403    0.1907   -0.3623 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7250   -0.4664   -0.2156 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5596   -0.3580   -1.4513 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4364    0.0377    0.9926 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5717   -0.4071    1.2984 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8927    1.0007    1.8200 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6276   -1.1038   -1.0602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1105   -1.2397    0.6588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8634    0.0495   -0.3987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2033    0.8723    1.2306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8620    1.6412   -1.1109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7751    2.5014   -0.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7865   -2.0851    1.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5068   -1.5474   -0.0512 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9014   -0.3365   -2.3385 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2525    0.4965   -1.4523 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1993   -1.2794   -1.5760 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4696    1.7769    2.1378 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
  4  5  1  0
  4  6  2  3
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
  9 11  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  3 16  1  0
  3 17  1  0
  5 18  1  0
  7 19  1  0
  8 20  1  0
  8 21  1  0
  8 22  1  0
 11 23  1  0
M  END
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3D SDF for #<Metabolite:0x00007f1221c47748>


  Mrv1652312131717212D          

 11 10  0  0  0  0            999 V2000
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    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
   -0.4125   -0.7145    0.0000 C   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
    0.8250    1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  4  0  0  0
  8  5  2  0  0  0  0
  9  5  1  0  0  0  0
 10  6  2  0  0  0  0
 11  6  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0031747

> <DATABASE_NAME>
MIME

> <SMILES>
CC(N)C(O)=NC(C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H12N2O3/c1-3(7)5(9)8-4(2)6(10)11/h3-4H,7H2,1-2H3,(H,8,9)(H,10,11)

> <INCHI_KEY>
DEFJQIDDEAULHB-UHFFFAOYSA-N

> <FORMULA>
C6H12N2O3

> <MOLECULAR_WEIGHT>
160.1711

> <EXACT_MASS>
160.08479226

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
15.851853168162828

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(2-amino-1-hydroxypropylidene)amino]propanoic acid

> <ALOGPS_LOGP>
-2.68

> <JCHEM_LOGP>
-2.7704645912620003

> <ALOGPS_LOGS>
-1.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
4.37002825790108

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4476579288503917

> <JCHEM_PKA_STRONGEST_BASIC>
9.569648950693022

> <JCHEM_POLAR_SURFACE_AREA>
95.91000000000001

> <JCHEM_REFRACTIVITY>
38.3164

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.04e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(2-amino-1-hydroxypropylidene)amino]propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for #<Metabolite:0x00007f1221c47748>

HMDB0246213
     RDKit          3D
Alanyl-D-alanine
 23 22  0  0  0  0  0  0  0  0999 V2000
   -2.9508   -0.5311   -0.1653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8886    0.4954    0.2266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8972    1.6118   -0.6697 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5576   -0.1503    0.3448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4327   -1.1694    1.2802 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4403    0.1907   -0.3623 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7250   -0.4664   -0.2156 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5596   -0.3580   -1.4513 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4364    0.0377    0.9926 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5717   -0.4071    1.2984 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8927    1.0007    1.8200 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6276   -1.1038   -1.0602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1105   -1.2397    0.6588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8634    0.0495   -0.3987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2033    0.8723    1.2306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8620    1.6412   -1.1109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7751    2.5014   -0.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7865   -2.0851    1.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5068   -1.5474   -0.0512 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9014   -0.3365   -2.3385 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2525    0.4965   -1.4523 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1993   -1.2794   -1.5760 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4696    1.7769    2.1378 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
  4  5  1  0
  4  6  2  3
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
  9 11  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  3 16  1  0
  3 17  1  0
  5 18  1  0
  7 19  1  0
  8 20  1  0
  8 21  1  0
  8 22  1  0
 11 23  1  0
M  END
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PDB for #<Metabolite:0x00007f1221c47748>

HEADER    PROTEIN                                 13-DEC-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-DEC-17         0                                  
HETATM    1  C   UNK     0       3.850   1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000  -2.667   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      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       1.540   2.667   0.000  0.00  0.00           N+0
HETATM    8  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM    9  O   UNK     0       2.310  -1.334   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -3.080  -2.667   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      -3.080   0.000   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5    7                                                  
CONECT    4    2    6    8                                                  
CONECT    5    3    8    9                                                  
CONECT    6    4   10   11                                                  
CONECT    7    3                                                            
CONECT    8    4    5                                                       
CONECT    9    5                                                            
CONECT   10    6                                                            
CONECT   11    6                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   20    0
END
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3D PDB for #<Metabolite:0x00007f1221c47748>

COMPND    HMDB0244385
HETATM    1  C1  UNL     1      -2.275   0.047   1.340  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.071  -0.362  -0.085  1.00  0.00           C  
HETATM    3  N1  UNL     1      -2.874   0.512  -0.921  1.00  0.00           N  
HETATM    4  C3  UNL     1      -0.661  -0.260  -0.520  1.00  0.00           C  
HETATM    5  O1  UNL     1      -0.380  -0.622  -1.836  1.00  0.00           O  
HETATM    6  N2  UNL     1       0.281   0.149   0.283  1.00  0.00           N  
HETATM    7  C4  UNL     1       1.635   0.218  -0.231  1.00  0.00           C  
HETATM    8  C5  UNL     1       2.212  -1.180  -0.133  1.00  0.00           C  
HETATM    9  C6  UNL     1       2.465   1.101   0.624  1.00  0.00           C  
HETATM   10  O2  UNL     1       1.943   1.650   1.623  1.00  0.00           O  
HETATM   11  O3  UNL     1       3.791   1.343   0.364  1.00  0.00           O  
HETATM   12  H1  UNL     1      -2.565   1.115   1.416  1.00  0.00           H  
HETATM   13  H2  UNL     1      -3.063  -0.611   1.769  1.00  0.00           H  
HETATM   14  H3  UNL     1      -1.379  -0.079   1.969  1.00  0.00           H  
HETATM   15  H4  UNL     1      -2.414  -1.400  -0.254  1.00  0.00           H  
HETATM   16  H5  UNL     1      -3.879   0.289  -0.686  1.00  0.00           H  
HETATM   17  H6  UNL     1      -2.665   1.513  -0.711  1.00  0.00           H  
HETATM   18  H7  UNL     1      -0.838  -1.454  -2.186  1.00  0.00           H  
HETATM   19  H8  UNL     1       1.641   0.584  -1.294  1.00  0.00           H  
HETATM   20  H9  UNL     1       2.333  -1.386   0.959  1.00  0.00           H  
HETATM   21  H10 UNL     1       3.144  -1.300  -0.689  1.00  0.00           H  
HETATM   22  H11 UNL     1       1.469  -1.881  -0.517  1.00  0.00           H  
HETATM   23  H12 UNL     1       4.149   2.013  -0.284  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3    4   15
CONECT    3   16   17
CONECT    4    5    6    6
CONECT    5   18
CONECT    6    7
CONECT    7    8    9   19
CONECT    8   20   21   22
CONECT    9   10   10   11
CONECT   11   23
END
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SMILES for #<Metabolite:0x00007f1221c47748>

CC(N)C(O)=NC(C)C(O)=O
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INCHI for #<Metabolite:0x00007f1221c47748>

InChI=1S/C6H12N2O3/c1-3(7)5(9)8-4(2)6(10)11/h3-4H,7H2,1-2H3,(H,8,9)(H,10,11)
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Synonyms
ValueSource
2-[(2-Ammoniopropanoyl)amino]propanoateHMDB
2-[(2-Ammoniopropanoyl)amino]propanoic acidHMDB
a-a DipeptideHMDB
AA dipeptideHMDB
Ala-alaHMDB
Alanine alanine dipeptideHMDB
Alanine-alanine dipeptideHMDB
AlanylalanineHMDB
L-Alanyl-L-alanineHMDB
Alanylalanine, (L)-isomerHMDB
Alanylalanine, (L-ala)-(DL-ala)-isomerHMDB
Alanylalanine, (D-ala)-(L-ala)-isomerHMDB
D-Ala-D-alaHMDB
H-Ala-ala-OHHMDB
Alanylalanine, (D)-isomerHMDB
Alanylalanine, (L-ala)-(D-ala)-isomerHMDB
DialanineHMDB
D-Alanyl-L-alanineMeSH
D-AlanylalanineMeSH
H-D-Ala-D-ala-OHMeSH
L-Alanyl-D-alanineMeSH
N-D-Alanyl-L-alanineMeSH
N-L-Alanyl-D-alanineMeSH
Alanyl-D-alanineMeSH
Di-L-alanineMeSH
Molecular FormulaC6H12N2O3
Average Mass160.1711
Monoisotopic Mass160.08479226
IUPAC Name2-[(2-amino-1-hydroxypropylidene)amino]propanoic acid
Traditional Name2-[(2-amino-1-hydroxypropylidene)amino]propanoic acid
CAS Registry NumberNot Available
SMILES
CC(N)C(O)=NC(C)C(O)=O
InChI Identifier
InChI=1S/C6H12N2O3/c1-3(7)5(9)8-4(2)6(10)11/h3-4H,7H2,1-2H3,(H,8,9)(H,10,11)
InChI KeyDEFJQIDDEAULHB-UHFFFAOYSA-N