MiMeDB: Showing metabocard for L-Alanine-D-glutamate-meso-2,6-diaminoheptanedioate-D-alanine (MMDBc0031619)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-18 01:41:39 UTC

Update Date

2022-08-31 18:22:33 UTC

Metabolite ID

MMDBc0031619

Metabolite Identification

Common Name

L-Alanine-D-glutamate-meso-2,6-diaminoheptanedioate-D-alanine

Description

L-alanine-d-glutamate-meso-2,6-diaminoheptanedioate-d-alanine belongs to the class of Peptides. These 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. (inferred from compound structure)

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 08141218152D          

 32 31  0  0  0  0            999 V2000
   -2.9739    0.7841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5905    5.4266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7822    2.3955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4345    1.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0309    1.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6299    1.8307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1288    1.1737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2183    0.4529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2710    4.6660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1211    0.8915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2096    1.0477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9494    2.5913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8093    0.4131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5537    0.9417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7699    4.0089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2473    0.3641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9747    0.3641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7679    2.6949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1273   -0.3671    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4525    4.5624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9071    0.2989    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7130    0.5732    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4504    3.2483    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3083   -0.2439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6446    1.7616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5884    4.1126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0700   -0.5194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3780    1.0813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7531    0.9662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0881   -0.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0874    3.4555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2668    2.0379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
  7  6  1  0  0  0  0
  8  1  1  0  0  0  0
  9  2  1  0  0  0  0
 10  4  1  0  0  0  0
 11  5  1  0  0  0  0
 12  6  1  0  0  0  0
 13  7  1  0  0  0  0
 14  8  1  0  0  0  0
 15  9  1  0  0  0  0
 16 10  1  0  0  0  0
 17 11  1  0  0  0  0
 18 12  1  0  0  0  0
 19  8  1  0  0  0  0
 20  9  1  0  0  0  0
 21 10  1  4  0  0  0
 21 13  2  0  0  0  0
 22 11  1  4  0  0  0
 22 14  2  0  0  0  0
 23 12  1  4  0  0  0
 23 15  2  0  0  0  0
 24 13  1  0  0  0  0
 25 14  1  0  0  0  0
 26 15  1  0  0  0  0
 27 16  2  0  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
M  END


  Mrv0541 08141218152D          

 32 31  0  0  0  0            999 V2000
   -2.9739    0.7841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5905    5.4266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7822    2.3955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4345    1.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0309    1.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6299    1.8307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1288    1.1737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2183    0.4529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2710    4.6660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1211    0.8915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2096    1.0477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9494    2.5913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8093    0.4131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5537    0.9417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7699    4.0089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2473    0.3641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9747    0.3641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7679    2.6949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1273   -0.3671    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4525    4.5624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9071    0.2989    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7130    0.5732    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4504    3.2483    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3083   -0.2439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6446    1.7616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5884    4.1126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0700   -0.5194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3780    1.0813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7531    0.9662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0881   -0.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0874    3.4555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2668    2.0379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
  7  6  1  0  0  0  0
  8  1  1  0  0  0  0
  9  2  1  0  0  0  0
 10  4  1  0  0  0  0
 11  5  1  0  0  0  0
 12  6  1  0  0  0  0
 13  7  1  0  0  0  0
 14  8  1  0  0  0  0
 15  9  1  0  0  0  0
 16 10  1  0  0  0  0
 17 11  1  0  0  0  0
 18 12  1  0  0  0  0
 19  8  1  0  0  0  0
 20  9  1  0  0  0  0
 21 10  1  4  0  0  0
 21 13  2  0  0  0  0
 22 11  1  4  0  0  0
 22 14  2  0  0  0  0
 23 12  1  4  0  0  0
 23 15  2  0  0  0  0
 24 13  1  0  0  0  0
 25 14  1  0  0  0  0
 26 15  1  0  0  0  0
 27 16  2  0  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
M  END
> <DATABASE_ID>
MMDBc0031619

> <DATABASE_NAME>
MIME

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

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

> <INCHI_KEY>
BAPAFFOXTCMVCC-UHFFFAOYSA-N

> <FORMULA>
C18H31N5O9

> <MOLECULAR_WEIGHT>
461.4668

> <EXACT_MASS>
461.212177615

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
45.0431243551363

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(2-amino-1-hydroxypropylidene)amino]-6-({4-[(2-amino-1-hydroxypropylidene)amino]-4-carboxy-1-hydroxybutylidene}amino)heptanedioic acid

> <ALOGPS_LOGP>
-3.37

> <JCHEM_LOGP>
-5.385807097803777

> <ALOGPS_LOGS>
-3.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.6477938041871503

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0855649924418325

> <JCHEM_PKA_STRONGEST_BASIC>
9.872273053982102

> <JCHEM_POLAR_SURFACE_AREA>
261.71

> <JCHEM_REFRACTIVITY>
107.88709999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.79e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(2-amino-1-hydroxypropylidene)amino]-6-({4-[(2-amino-1-hydroxypropylidene)amino]-4-carboxy-1-hydroxybutylidene}amino)heptanedioic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 14-AUG-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   14-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+0
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
CONECT    1    8                                                            
CONECT    2    9                                                            
CONECT    3    4    5                                                       
CONECT    4    3   10                                                       
CONECT    5    3   11                                                       
CONECT    6    7   12                                                       
CONECT    7    6   13                                                       
CONECT    8    1   14   19                                                  
CONECT    9    2   15   20                                                  
CONECT   10    4   16   21                                                  
CONECT   11    5   17   22                                                  
CONECT   12    6   18   23                                                  
CONECT   13    7   21   24                                                  
CONECT   14    8   22   25                                                  
CONECT   15    9   23   26                                                  
CONECT   16   10   27   28                                                  
CONECT   17   11   29   30                                                  
CONECT   18   12   31   32                                                  
CONECT   19    8                                                            
CONECT   20    9                                                            
CONECT   21   10   13                                                       
CONECT   22   11   14                                                       
CONECT   23   12   15                                                       
CONECT   24   13                                                            
CONECT   25   14                                                            
CONECT   26   15                                                            
CONECT   27   16                                                            
CONECT   28   16                                                            
CONECT   29   17                                                            
CONECT   30   17                                                            
CONECT   31   18                                                            
CONECT   32   18                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   62    0
END

Synonyms

Value	Source
L-Alanine-D-glutamic acid-meso-2,6-diaminoheptanedioic acid-D-alanine	Generator
2-[(2-Amino-1-hydroxypropylidene)amino]-6-({4-[(2-amino-1-hydroxypropylidene)amino]-4-carboxy-1-hydroxybutylidene}amino)heptanedioate	Generator

Molecular Formula

C₁₈H₃₁N₅O₉

Average Mass

461.4668

Monoisotopic Mass

461.212177615

IUPAC Name

2-[(2-amino-1-hydroxypropylidene)amino]-6-({4-[(2-amino-1-hydroxypropylidene)amino]-4-carboxy-1-hydroxybutylidene}amino)heptanedioic acid

Traditional Name

2-[(2-amino-1-hydroxypropylidene)amino]-6-({4-[(2-amino-1-hydroxypropylidene)amino]-4-carboxy-1-hydroxybutylidene}amino)heptanedioic acid

CAS Registry Number

Not Available

SMILES

CC(N)C(O)=NC(CCCC(N=C(O)CCC(N=C(O)C(C)N)C(O)=O)C(O)=O)C(O)=O

InChI Identifier

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

InChI Key

BAPAFFOXTCMVCC-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Dipeptides

Alternative Parents

Substituents

Alpha-dipeptide
Gamma-glutamyl alpha-amino acid
Glutamine or derivatives
N-acyl-alpha amino acid or derivatives
N-acyl-alpha-amino acid
Alpha-amino acid amide
Alanine or derivatives
Alpha-amino acid or derivatives
Tricarboxylic acid or derivatives
N-acyl-amine
Fatty acyl
Fatty amide
Carboxylic acid salt
Secondary carboxylic acid amide
Amino acid
Carboxamide group
Amino acid or derivatives
Carboxylic acid
Organooxygen compound
Primary amine
Primary aliphatic amine
Organic zwitterion
Organic salt
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organopnictogen compound
Amine
Organic oxygen compound
Organic nitrogen compound
Organonitrogen compound
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	0.18 g/L	ALOGPS
logP	-3.4	ALOGPS
logP	-5.4	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	3.09	ChemAxon
pKa (Strongest Basic)	9.87	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	261.71 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	107.89 m³·mol⁻¹	ChemAxon
Polarizability	45.04 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 GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_6_40) - 70eV, Positive	Not Available	2022-08-08	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-01ox-1046900000-8426fa1b8b51ee154716	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-8249100000-997556b0351da0c5a0cc	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-02gc-2639000000-2245ec94b27468843986	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03xu-0014900000-38722628f23ead5b489c	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00dm-2029500000-29c2f1849c59dd022979	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0076-9557000000-6d7f5643e4c278c62f76	2015-09-15	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-21	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

Not Available

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
Bacteria	Proteobacteria	1	Human ; Human feces; Human feces; pleural fluid plaque; bal; Human stool	Unknown

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

45479258

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Sajed T, Marcu A, Ramirez M, Pon A, Guo AC, Knox C, Wilson M, Grant JR, Djoumbou Y, Wishart DS: ECMDB 2.0: A richer resource for understanding the biochemistry of E. coli. Nucleic Acids Res. 2016 Jan 4;44(D1):D495-501. doi: 10.1093/nar/gkv1060. Epub 2015 Oct 19. [PubMed:26481353 ]

Showing metabocard for L-Alanine-D-glutamate-meso-2,6-diaminoheptanedioate-D-alanine (MMDBc0031619)

MOL for #<Metabolite:0x00007f46c2b4aa18>

3D MOL for #<Metabolite:0x00007f46c2b4aa18>

3D SDF for #<Metabolite:0x00007f46c2b4aa18>

3D-SDF for #<Metabolite:0x00007f46c2b4aa18>

PDB for #<Metabolite:0x00007f46c2b4aa18>

3D PDB for #<Metabolite:0x00007f46c2b4aa18>

SMILES for #<Metabolite:0x00007f46c2b4aa18>

INCHI for #<Metabolite:0x00007f46c2b4aa18>

Structure for #<Metabolite:0x00007f46c2b4aa18>

3D Structure for #<Metabolite:0x00007f46c2b4aa18>