MiMeDB: Showing metabocard for L-Ala-≈í‚â•-D-Glu-DAP-D-Ala (MMDBc0053398)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2022-05-16 21:23:10 UTC

Update Date

2023-12-14 16:53:22 UTC

Metabolite ID

MMDBc0053398

Metabolite Identification

Common Name

L-Ala-≈í‚â•-D-Glu-DAP-D-Ala

Description

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 08131209402D          

 37 36  0  0  0  0            999 V2000
    7.2552    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5408    2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2539   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9684   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3974    2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9684    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8263    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5408    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1118    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    4.5375    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.8263    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1118    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5408    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  6  5  1  0  0  0  0
  8  1  1  0  0  0  0
  9  2  1  1  0  0  0
 10  3  1  0  0  0  0
 10  7  1  0  0  0  0
 11  4  1  0  0  0  0
 12  5  1  0  0  0  0
 13  6  1  0  0  0  0
 14  8  1  0  0  0  0
 15 10  1  0  0  0  0
 16 12  1  0  0  0  0
 17  9  1  0  0  0  0
 18 11  1  0  0  0  0
  8 19  1  6  0  0  0
 11 20  1  1  0  0  0
 21  7  1  4  0  0  0
 21 16  2  0  0  0  0
 22  9  1  0  0  0  0
 22 15  2  0  0  0  0
 12 23  1  6  0  0  0
 23 14  2  0  0  0  0
 24 13  2  0  0  0  0
 25 13  1  0  0  0  0
 14 26  1  4  0  0  0
 15 27  1  4  0  0  0
 28 16  1  0  0  0  0
 29 17  2  0  0  0  0
 30 17  1  0  0  0  0
 31 18  2  0  0  0  0
 32 18  1  0  0  0  0
  8 33  1  6  0  0  0
  9 34  1  6  0  0  0
 35 10  1  0  0  0  0
 11 36  1  1  0  0  0
 12 37  1  6  0  0  0
M  CHG  1  25  -1
M  END


  Mrv0541 08131209402D          

 37 36  0  0  0  0            999 V2000
    7.2552    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5408    2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2539   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9684   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3974    2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9684    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8263    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5408    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1118    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    4.5375    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.8263    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1118    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5408    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  6  5  1  0  0  0  0
  8  1  1  0  0  0  0
  9  2  1  1  0  0  0
 10  3  1  0  0  0  0
 10  7  1  0  0  0  0
 11  4  1  0  0  0  0
 12  5  1  0  0  0  0
 13  6  1  0  0  0  0
 14  8  1  0  0  0  0
 15 10  1  0  0  0  0
 16 12  1  0  0  0  0
 17  9  1  0  0  0  0
 18 11  1  0  0  0  0
  8 19  1  6  0  0  0
 11 20  1  1  0  0  0
 21  7  1  4  0  0  0
 21 16  2  0  0  0  0
 22  9  1  0  0  0  0
 22 15  2  0  0  0  0
 12 23  1  6  0  0  0
 23 14  2  0  0  0  0
 24 13  2  0  0  0  0
 25 13  1  0  0  0  0
 14 26  1  4  0  0  0
 15 27  1  4  0  0  0
 28 16  1  0  0  0  0
 29 17  2  0  0  0  0
 30 17  1  0  0  0  0
 31 18  2  0  0  0  0
 32 18  1  0  0  0  0
  8 33  1  6  0  0  0
  9 34  1  6  0  0  0
 35 10  1  0  0  0  0
 11 36  1  1  0  0  0
 12 37  1  6  0  0  0
M  CHG  1  25  -1
M  END
> <DATABASE_ID>
MMDBc0053398

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@@](C)(N)C(O)=N[C@]([H])(CCC([O-])=O)C(O)=NCC([H])(CC[C@@]([H])(N)C(O)=O)C(O)=N[C@@]([H])(C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H31N5O9/c1-8(19)14(26)23-12(5-6-13(24)25)16(28)21-7-10(3-4-11(20)18(31)32)15(27)22-9(2)17(29)30/h8-12H,3-7,19-20H2,1-2H3,(H,21,28)(H,22,27)(H,23,26)(H,24,25)(H,29,30)(H,31,32)/p-1/t8-,9-,10?,11+,12+/m0/s1

> <INCHI_KEY>
CKDFIMYSHASPFZ-HIQXDMJCSA-M

> <FORMULA>
C18H30N5O9

> <MOLECULAR_WEIGHT>
460.4589

> <EXACT_MASS>
460.204352583

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
45.57362696937174

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4R)-4-{[(2S)-2-amino-1-hydroxypropylidene]amino}-4-{[(5R)-5-amino-5-carboxy-2-{[(1S)-1-carboxyethyl]-C-hydroxycarbonimidoyl}pentyl]-C-hydroxycarbonimidoyl}butanoate

> <ALOGPS_LOGP>
-3.14

> <JCHEM_LOGP>
-5.650518305622563

> <ALOGPS_LOGS>
-3.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.536377746193162

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7078779304880358

> <JCHEM_PKA_STRONGEST_BASIC>
9.850565556816417

> <JCHEM_POLAR_SURFACE_AREA>
264.53999999999996

> <JCHEM_REFRACTIVITY>
118.9802

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.74e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4R)-4-{[(2S)-2-amino-1-hydroxypropylidene]amino}-4-{[(5R)-5-amino-5-carboxy-2-{[(1S)-1-carboxyethyl]-C-hydroxycarbonimidoyl}pentyl]-C-hydroxycarbonimidoyl}butanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 13-AUG-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-AUG-12         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   20  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   21  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   22  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   23  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   24  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O-1
HETATM   26  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   33  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   34  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   35  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   36  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   37  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
CONECT    1    8                                                            
CONECT    2    9                                                            
CONECT    3    4   10                                                       
CONECT    4    3   11                                                       
CONECT    5    6   12                                                       
CONECT    6    5   13                                                       
CONECT    7   10   21                                                       
CONECT    8    1   14   19   33                                             
CONECT    9    2   17   22   34                                             
CONECT   10    3    7   15   35                                             
CONECT   11    4   18   20   36                                             
CONECT   12    5   16   23   37                                             
CONECT   13    6   24   25                                                  
CONECT   14    8   23   26                                                  
CONECT   15   10   22   27                                                  
CONECT   16   12   21   28                                                  
CONECT   17    9   29   30                                                  
CONECT   18   11   31   32                                                  
CONECT   19    8                                                            
CONECT   20   11                                                            
CONECT   21    7   16                                                       
CONECT   22    9   15                                                       
CONECT   23   12   14                                                       
CONECT   24   13                                                            
CONECT   25   13                                                            
CONECT   26   14                                                            
CONECT   27   15                                                            
CONECT   28   16                                                            
CONECT   29   17                                                            
CONECT   30   17                                                            
CONECT   31   18                                                            
CONECT   32   18                                                            
CONECT   33    8                                                            
CONECT   34    9                                                            
CONECT   35   10                                                            
CONECT   36   11                                                            
CONECT   37   12                                                            
MASTER        0    0    0    0    0    0    0    0   37    0   72    0
END

Synonyms

Value	Source
L-Ala-g-D-glu-dap-D-ala	Generator
L-Ala-γ-D-glu-dap-D-ala	Generator

Molecular Formula

C₁₈H₃₀N₅O₉

Average Mass

460.4589

Monoisotopic Mass

460.204352583

IUPAC Name

(4R)-4-{[(2S)-2-amino-1-hydroxypropylidene]amino}-4-{[(5R)-5-amino-5-carboxy-2-{[(1S)-1-carboxyethyl]-C-hydroxycarbonimidoyl}pentyl]-C-hydroxycarbonimidoyl}butanoate

Traditional Name

(4R)-4-{[(2S)-2-amino-1-hydroxypropylidene]amino}-4-{[(5R)-5-amino-5-carboxy-2-{[(1S)-1-carboxyethyl]-C-hydroxycarbonimidoyl}pentyl]-C-hydroxycarbonimidoyl}butanoate

CAS Registry Number

Not Available

SMILES

[H][C@@](C)(N)C(O)=N[C@]([H])(CCC([O-])=O)C(O)=NCC([H])(CC[C@@]([H])(N)C(O)=O)C(O)=N[C@@]([H])(C)C(O)=O

InChI Identifier

InChI=1S/C18H31N5O9/c1-8(19)14(26)23-12(5-6-13(24)25)16(28)21-7-10(3-4-11(20)18(31)32)15(27)22-9(2)17(29)30/h8-12H,3-7,19-20H2,1-2H3,(H,21,28)(H,22,27)(H,23,26)(H,24,25)(H,29,30)(H,31,32)/p-1/t8-,9-,10?,11+,12+/m0/s1

InChI Key

CKDFIMYSHASPFZ-HIQXDMJCSA-M

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as peptides. Peptides are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Peptides

Alternative Parents

Substituents

Alpha peptide
N-acyl-alpha amino acid or derivatives
N-acyl-alpha-amino acid
Alanine or derivatives
D-alpha-amino acid
Alpha-amino acid or derivatives
Alpha-amino acid
Tricarboxylic acid or derivatives
Amino acid
Amino acid or derivatives
Carboxylic acid
Carboximidic acid derivative
Carboximidic acid
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary amine
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Carbonyl group
Amine
Organic anion
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.17 g/L	ALOGPS
logP	-3.1	ALOGPS
logP	-5.7	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	1.71	ChemAxon
pKa (Strongest Basic)	9.85	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	264.54 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	118.98 m³·mol⁻¹	ChemAxon
Polarizability	45.57 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0102900000-350160725f450fa16842	2019-02-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000l-2269800000-debd07bfb4a962241da1	2019-02-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0076-9632000000-bd19a565b5e38353bdb8	2019-02-23	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

25202885

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Wishart DS, Li C, Marcu A, Badran H, Pon A, Budinski Z, Patron J, Lipton D, Cao X, Oler E, Li K, Paccoud M, Hong C, Guo AC, Chan C, Wei W, Ramirez-Gaona M: PathBank: a comprehensive pathway database for model organisms. Nucleic Acids Res. 2020 Jan 8;48(D1):D470-D478. doi: 10.1093/nar/gkz861. [PubMed:31602464 ]

Showing metabocard for L-Ala-≈í‚â•-D-Glu-DAP-D-Ala (MMDBc0053398)

MOL for #<Metabolite:0x00007fecc800d8b0>

3D MOL for #<Metabolite:0x00007fecc800d8b0>

3D SDF for #<Metabolite:0x00007fecc800d8b0>

3D-SDF for #<Metabolite:0x00007fecc800d8b0>

PDB for #<Metabolite:0x00007fecc800d8b0>

3D PDB for #<Metabolite:0x00007fecc800d8b0>

SMILES for #<Metabolite:0x00007fecc800d8b0>

INCHI for #<Metabolite:0x00007fecc800d8b0>

Structure for #<Metabolite:0x00007fecc800d8b0>

3D Structure for #<Metabolite:0x00007fecc800d8b0>