Showing metabocard for D-alanyl-(R)-lactic acid (MMDBc0054419)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-06-05 23:11:35 UTC
Update Date2022-08-12 20:09:00 UTC
Metabolite IDMMDBc0054419
Metabolite Identification
Common NameD-alanyl-(R)-lactic acid
Description
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007fdb7098dfe8>

 
  Mrv1533006051516572D          
 
 11 10  0  0  1  0            999 V2000
    8.4564   -9.7352    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1709   -9.3227    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8854   -9.7352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5999   -9.3227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3144   -9.7352    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.0289   -9.3227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7433   -9.7352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1709   -8.4978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8854  -10.5601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3144  -10.5602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0289   -8.4979    0.0000 O   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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  8  1  6  0  0  0
  3  9  2  0  0  0  0
  5 10  1  1  0  0  0
  6 11  2  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007fdb7098dfe8>

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3D SDF for #<Metabolite:0x00007fdb7098dfe8>
 
  Mrv1533006051516572D          
 
 11 10  0  0  1  0            999 V2000
    8.4564   -9.7352    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1709   -9.3227    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8854   -9.7352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5999   -9.3227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3144   -9.7352    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.0289   -9.3227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7433   -9.7352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1709   -8.4978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8854  -10.5601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3144  -10.5602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0289   -8.4979    0.0000 O   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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  8  1  6  0  0  0
  3  9  2  0  0  0  0
  5 10  1  1  0  0  0
  6 11  2  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0054419

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H11NO4/c1-3(7)6(10)11-4(2)5(8)9/h3-4H,7H2,1-2H3,(H,8,9)/t3-,4-/m1/s1

> <INCHI_KEY>
QLYOONKPELZQGZ-QWWZWVQMSA-N

> <FORMULA>
C6H11NO4

> <MOLECULAR_WEIGHT>
161.157

> <EXACT_MASS>
161.068807838

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
15.215663337290062

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-{[(2R)-2-aminopropanoyl]oxy}propanoic acid

> <ALOGPS_LOGP>
-2.43

> <JCHEM_LOGP>
-2.650414367502066

> <ALOGPS_LOGS>
-0.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.492746775838343

> <JCHEM_PKA_STRONGEST_BASIC>
7.339689199422704

> <JCHEM_POLAR_SURFACE_AREA>
89.62

> <JCHEM_REFRACTIVITY>
35.8449

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.32e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
D-alanyl-D-lactate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007fdb7098dfe8>
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PDB for #<Metabolite:0x00007fdb7098dfe8>
HEADER    PROTEIN                                 05-JUN-15   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-JUN-15         0                                  
HETATM    1  N   UNK     0      15.785 -18.172   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0      17.119 -17.402   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      18.453 -18.172   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      19.786 -17.402   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      21.120 -18.172   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      22.454 -17.402   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      23.788 -18.172   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      17.119 -15.863   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      18.453 -19.712   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      21.120 -19.712   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      22.454 -15.863   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    8                                                  
CONECT    3    2    4    9                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   10                                                  
CONECT    6    5    7   11                                                  
CONECT    7    6                                                            
CONECT    8    2                                                            
CONECT    9    3                                                            
CONECT   10    5                                                            
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:0x00007fdb7098dfe8>
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SMILES for #<Metabolite:0x00007fdb7098dfe8>
C[C@@H](N)C(=O)O[C@H](C)C(O)=O
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INCHI for #<Metabolite:0x00007fdb7098dfe8>
InChI=1S/C6H11NO4/c1-3(7)6(10)11-4(2)5(8)9/h3-4H,7H2,1-2H3,(H,8,9)/t3-,4-/m1/s1
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Synonyms
ValueSource
(2R)-2-(D-Alanyloxy)propionic acidChEBI
(R)-2-((R)-2-Aminopropanoyloxy)propanoic acidChEBI
(R)-2-((R)-2-Aminopropanoyloxy)propionic acidChEBI
(R)-Alanyl-(R)-lactic acidChEBI
D-Alanyl-(R)-lactateChEBI
D-Alanyl-D-lactateChEBI
D-Alanyl-D-lactic acidChEBI
(2R)-2-(D-Alanyloxy)propanoic acidKegg
(R)-2-[(R)-2-Aminopropanoyloxy]propanoic acidKegg
(2R)-2-(D-Alanyloxy)propionateGenerator
(R)-2-((R)-2-Aminopropanoyloxy)propanoateGenerator
(R)-2-((R)-2-Aminopropanoyloxy)propionateGenerator
(R)-Alanyl-(R)-lactateGenerator
(2R)-2-(D-Alanyloxy)propanoateGenerator
(R)-2-[(R)-2-Aminopropanoyloxy]propanoateGenerator
Alanyl-lactateMeSH
AlanyllactateMeSH
D-Alanyl-(R)-lactic acidGenerator
Alanyllactic acidGenerator
Molecular FormulaC6H11NO4
Average Mass161.157
Monoisotopic Mass161.068807838
IUPAC Name(2R)-2-{[(2R)-2-aminopropanoyl]oxy}propanoic acid
Traditional NameD-alanyl-D-lactate
CAS Registry NumberNot Available
SMILES
C[C@@H](N)C(=O)O[C@H](C)C(O)=O
InChI Identifier
InChI=1S/C6H11NO4/c1-3(7)6(10)11-4(2)5(8)9/h3-4H,7H2,1-2H3,(H,8,9)/t3-,4-/m1/s1
InChI KeyQLYOONKPELZQGZ-QWWZWVQMSA-N