Showing metabocard for L-Glutamyl-tRNA(Glu) (MMDBc0031910)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-18 01:54:34 UTC
Update Date2024-04-30 19:53:42 UTC
Metabolite IDMMDBc0031910
Metabolite Identification
Common NameL-Glutamyl-tRNA(Glu)
DescriptionNULL
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f922e0841d0>


  Mrv1652303062020152D          

 11 10  0  0  0  0            999 V2000
 9999.2842 9999.7990    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9999.998910000.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.7136 9999.7990    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10001.431410000.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.1451 9999.7990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.431410001.0362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.7136 9998.9737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.569510000.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.8548 9999.7990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.569510001.0362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.2842 9998.9737    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  8  1  0  0  0  0
  1 11  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  6  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007f922e0841d0>

HMDB0002273
     RDKit          3D
4-Hydroxy-L-glutamic acid
 20 19  0  0  0  0  0  0  0  0999 V2000
    0.5178   -0.0143    1.2167 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8688   -0.4024   -0.1299 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0628    0.3308   -1.0772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4939   -0.0568   -0.7702 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7127   -1.4115   -0.9154 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8742    0.3906    0.5710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7321    1.6065    0.8570 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3794   -0.5195    1.4969 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2720   -0.0102   -0.3971 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7805   -0.2589   -1.5214 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0338    0.6220    0.5604 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8834    0.9620    1.4150 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9494   -0.7180    1.8562 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7298   -1.4793   -0.2158 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2118    0.0773   -2.1138 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0388    1.4300   -0.9698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1348    0.4713   -1.5096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9559   -1.8678   -1.3546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3788   -0.6966    1.5023 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4388    1.5448    0.4626 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  6  8  1  0
  2  9  1  0
  9 10  2  0
  9 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  1
  3 15  1  0
  3 16  1  0
  4 17  1  6
  5 18  1  0
  8 19  1  0
 11 20  1  0
M  END
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3D SDF for #<Metabolite:0x00007f922e0841d0>


  Mrv1652303062020152D          

 11 10  0  0  0  0            999 V2000
 9999.2842 9999.7990    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9999.998910000.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.7136 9999.7990    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10001.431410000.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.1451 9999.7990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.431410001.0362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.7136 9998.9737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.569510000.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.8548 9999.7990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.569510001.0362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.2842 9998.9737    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  8  1  0  0  0  0
  1 11  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  6  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0031910

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H9NO5/c6-2(4(8)9)1-3(7)5(10)11/h2-3,7H,1,6H2,(H,8,9)(H,10,11)/t2-,3+/m0/s1

> <INCHI_KEY>
HBDWQSHEVMSFGY-STHAYSLISA-N

> <FORMULA>
C5H9NO5

> <MOLECULAR_WEIGHT>
163.1287

> <EXACT_MASS>
163.048072403

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
14.014612264842874

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,4R)-2-amino-4-hydroxypentanedioic acid

> <ALOGPS_LOGP>
-3.67

> <JCHEM_LOGP>
-4.246000214409296

> <ALOGPS_LOGS>
-0.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.611738188377349

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.6839758422188136

> <JCHEM_PKA_STRONGEST_BASIC>
9.160931011999752

> <JCHEM_POLAR_SURFACE_AREA>
120.85000000000001

> <JCHEM_REFRACTIVITY>
32.7363

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.43e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,4R)-2-amino-4-hydroxypentanedioic acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for #<Metabolite:0x00007f922e0841d0>

HMDB0002273
     RDKit          3D
4-Hydroxy-L-glutamic acid
 20 19  0  0  0  0  0  0  0  0999 V2000
    0.5178   -0.0143    1.2167 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8688   -0.4024   -0.1299 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0628    0.3308   -1.0772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4939   -0.0568   -0.7702 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7127   -1.4115   -0.9154 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8742    0.3906    0.5710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7321    1.6065    0.8570 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3794   -0.5195    1.4969 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2720   -0.0102   -0.3971 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7805   -0.2589   -1.5214 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0338    0.6220    0.5604 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8834    0.9620    1.4150 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9494   -0.7180    1.8562 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7298   -1.4793   -0.2158 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2118    0.0773   -2.1138 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0388    1.4300   -0.9698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1348    0.4713   -1.5096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9559   -1.8678   -1.3546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3788   -0.6966    1.5023 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4388    1.5448    0.4626 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  6  8  1  0
  2  9  1  0
  9 10  2  0
  9 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  1
  3 15  1  0
  3 16  1  0
  4 17  1  6
  5 18  1  0
  8 19  1  0
 11 20  1  0
M  END
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PDB for #<Metabolite:0x00007f922e0841d0>

HEADER    PROTEIN                                 06-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAR-20         0                                  
HETATM    1  C   UNK     0    8665.3318666.291   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0    8666.6658667.061   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0    8667.9998666.291   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0    8669.3398667.061   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0    8670.6718666.291   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0    8669.3398668.601   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0    8667.9998664.751   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0    8663.9968667.061   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0    8662.6628666.291   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0    8663.9968668.601   0.000  0.00  0.00           O+0
HETATM   11  N   UNK     0    8665.3318664.751   0.000  0.00  0.00           N+0
CONECT    1    2    8   11                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4    7                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4                                                            
CONECT    7    3                                                            
CONECT    8    1    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    1                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   20    0
END
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3D PDB for #<Metabolite:0x00007f922e0841d0>

COMPND    HMDB0002273
HETATM    1  N1  UNL     1       0.518  -0.014   1.217  1.00  0.00           N  
HETATM    2  C1  UNL     1       0.869  -0.402  -0.130  1.00  0.00           C  
HETATM    3  C2  UNL     1      -0.063   0.331  -1.077  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.494  -0.057  -0.770  1.00  0.00           C  
HETATM    5  O1  UNL     1      -1.713  -1.412  -0.915  1.00  0.00           O  
HETATM    6  C4  UNL     1      -1.874   0.391   0.571  1.00  0.00           C  
HETATM    7  O2  UNL     1      -1.732   1.606   0.857  1.00  0.00           O  
HETATM    8  O3  UNL     1      -2.379  -0.520   1.497  1.00  0.00           O  
HETATM    9  C5  UNL     1       2.272  -0.010  -0.397  1.00  0.00           C  
HETATM   10  O4  UNL     1       2.780  -0.259  -1.521  1.00  0.00           O  
HETATM   11  O5  UNL     1       3.034   0.622   0.560  1.00  0.00           O  
HETATM   12  H1  UNL     1       0.883   0.962   1.415  1.00  0.00           H  
HETATM   13  H2  UNL     1       0.949  -0.718   1.856  1.00  0.00           H  
HETATM   14  H3  UNL     1       0.730  -1.479  -0.216  1.00  0.00           H  
HETATM   15  H4  UNL     1       0.212   0.077  -2.114  1.00  0.00           H  
HETATM   16  H5  UNL     1       0.039   1.430  -0.970  1.00  0.00           H  
HETATM   17  H6  UNL     1      -2.135   0.471  -1.510  1.00  0.00           H  
HETATM   18  H7  UNL     1      -0.956  -1.868  -1.355  1.00  0.00           H  
HETATM   19  H8  UNL     1      -3.379  -0.697   1.502  1.00  0.00           H  
HETATM   20  H9  UNL     1       3.439   1.545   0.463  1.00  0.00           H  
CONECT    1    2   12   13
CONECT    2    3    9   14
CONECT    3    4   15   16
CONECT    4    5    6   17
CONECT    5   18
CONECT    6    7    7    8
CONECT    8   19
CONECT    9   10   10   11
CONECT   11   20
END
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SMILES for #<Metabolite:0x00007f922e0841d0>

N[C@@H](C[C@@H](O)C(O)=O)C(O)=O
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INCHI for #<Metabolite:0x00007f922e0841d0>

InChI=1S/C5H9NO5/c6-2(4(8)9)1-3(7)5(10)11/h2-3,7H,1,6H2,(H,8,9)(H,10,11)/t2-,3+/m0/s1
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Synonyms
ValueSource
(2S,4R)-2-Amino-4-hydroxypentanedioic acidChEBI
L-Erythro-4-hydroxyglutamic acidChEBI
Erythro-4-hydroxy-L-glutamateKegg
(2S,4R)-2-Amino-4-hydroxypentanedioateGenerator
L-Erythro-4-hydroxyglutamateGenerator
Erythro-4-hydroxy-L-glutamic acidGenerator
4-Hydroxy-L-glutamateGenerator
(4R)-4-Hydroxy-L-glutamateHMDB
(4R)-4-Hydroxy-L-glutamic acidHMDB
2-Hydroxy-4-aminoglutarateHMDB
2-Hydroxy-4-aminoglutaric acidHMDB
4-HydroxyglutamateHMDB
4-Hydroxyglutamic acidHMDB
(2S)-2-Amino-4-hydroxypentanedioic acidHMDB
gamma-Hydroxyglutamic acidHMDB
Γ-hydroxyglutamic acidHMDB
4-Hydroxy-L-glutamic acidHMDB
Molecular FormulaC5H9NO5
Average Mass163.1287
Monoisotopic Mass163.048072403
IUPAC Name(2S,4R)-2-amino-4-hydroxypentanedioic acid
Traditional Name(2S,4R)-2-amino-4-hydroxypentanedioic acid
CAS Registry NumberNot Available
SMILES
N[C@@H](C[C@@H](O)C(O)=O)C(O)=O
InChI Identifier
InChI=1S/C5H9NO5/c6-2(4(8)9)1-3(7)5(10)11/h2-3,7H,1,6H2,(H,8,9)(H,10,11)/t2-,3+/m0/s1
InChI KeyHBDWQSHEVMSFGY-STHAYSLISA-N