Showing metabocard for Tetrahydropteroyltri-L-glutamic acid (MMDBc0029577)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-17 23:32:58 UTC
Update Date2022-08-31 13:44:34 UTC
Metabolite IDMMDBc0029577
Metabolite Identification
Common NameTetrahydropteroyltri-L-glutamic acid
DescriptionTetrahydropteroyltri-L-glutamic acid is a member of the chemical class known as Biopterins and Derivatives. These are coenzymes containing a 2-amino-pteridine-4-one derivative. tetrahydropteroyltri-L-glutamic acid (CHEBI:17420) is a tetrahydropteroyltri-L-glutamate (CHEBI:26920) tetrahydropteroyltri-L-glutamic acid (CHEBI:17420) is conjugate acid of tetrahydropteroyltri-L-glutamate (CHEBI:58140)
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007f9234a13768>


  Mrv0541 08131208472D          

 49 50  0  0  0  0            999 V2000
   -2.8579   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -6.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000   -7.4250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434  -11.1375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0013   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4289  -12.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
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  9  1  1  0  0  0  0
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 41 23  2  0  0  0  0
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 43 18  1  0  0  0  0
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 44 20  1  0  0  0  0
 44 23  1  0  0  0  0
 45  9  1  0  0  0  0
 10 46  1  1  0  0  0
 11 47  1  1  0  0  0
 12 48  1  6  0  0  0
 49 18  1  0  0  0  0
M  END
Download

3D MOL for #<Metabolite:0x00007f9234a13768>

Download
3D SDF for #<Metabolite:0x00007f9234a13768>

  Mrv0541 08131208472D          

 49 50  0  0  0  0            999 V2000
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   -3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -6.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000   -7.4250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434  -11.1375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0000  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.8375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434  -10.3125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145  -13.6125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434  -11.1375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145  -10.3125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0000  -12.3750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0013  -11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4289  -12.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8612   -9.4377    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -7.0125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -7.0125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434  -11.9625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9592   -9.7070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
  9  1  1  0  0  0  0
 10  2  1  0  0  0  0
 11  3  1  0  0  0  0
 12  4  1  0  0  0  0
 13  8  2  0  0  0  0
 14  5  1  0  0  0  0
 15  6  1  0  0  0  0
 16  7  1  0  0  0  0
 18  9  1  0  0  0  0
 18 13  1  0  0  0  0
 19 17  2  0  0  0  0
 20 17  1  0  0  0  0
 21 10  1  0  0  0  0
 22 11  1  0  0  0  0
 23 12  1  0  0  0  0
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 11 26  1  1  0  0  0
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 29  8  1  0  0  0  0
 29 19  1  0  0  0  0
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 30 17  1  0  0  0  0
 31 19  1  0  0  0  0
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 39 21  2  0  0  0  0
 40 22  2  0  0  0  0
 41 23  2  0  0  0  0
 42  9  1  0  0  0  0
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 43 18  1  0  0  0  0
 43 22  1  0  0  0  0
 44 20  1  0  0  0  0
 44 23  1  0  0  0  0
 45  9  1  0  0  0  0
 10 46  1  1  0  0  0
 11 47  1  1  0  0  0
 12 48  1  6  0  0  0
 49 18  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0029577

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@](N)(CCC(O)=O)C(=O)OC1=NC(=N)NC2=C1NC(=CN2)C([H])(OC(=O)[C@@]([H])(N)CCC(O)=O)C([H])(C)OC(=O)[C@@]([H])(N)CCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C24H34N8O12/c1-9(42-21(39)10(25)2-5-14(33)34)18(43-22(40)11(26)3-6-15(35)36)13-8-29-19-17(30-13)20(32-24(28)31-19)44-23(41)12(27)4-7-16(37)38/h8-12,18,30H,2-7,25-27H2,1H3,(H,33,34)(H,35,36)(H,37,38)(H3,28,29,31,32)/t9?,10-,11-,12-,18?/m0/s1

> <INCHI_KEY>
XPPZDBCBKYATPW-MQXOEPKGSA-N

> <FORMULA>
C24H34N8O12

> <MOLECULAR_WEIGHT>
626.5732

> <EXACT_MASS>
626.229618592

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
59.11094962804583

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4S)-4-amino-5-[(1-{[(2S)-2-amino-4-carboxybutanoyl]oxy}-1-(4-{[(2S)-2-amino-4-carboxybutanoyl]oxy}-2-imino-1,2,5,8-tetrahydropteridin-6-yl)propan-2-yl)oxy]-5-oxopentanoic acid

> <ALOGPS_LOGP>
-3.46

> <JCHEM_LOGP>
-10.245013114328643

> <ALOGPS_LOGS>
-3.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
3.1376488847306483

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.441676555659475

> <JCHEM_PKA_STRONGEST_BASIC>
8.523445526260236

> <JCHEM_POLAR_SURFACE_AREA>
341.16

> <JCHEM_REFRACTIVITY>
163.6123000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.54e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4S)-4-amino-5-[(1-{[(2S)-2-amino-4-carboxybutanoyl]oxy}-1-(4-{[(2S)-2-amino-4-carboxybutanoyl]oxy}-2-imino-5,8-dihydro-1H-pteridin-6-yl)propan-2-yl)oxy]-5-oxopentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007f9234a13768>
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PDB for #<Metabolite:0x00007f9234a13768>
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  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   26  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   27  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   28  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   29  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   30  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   31  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   32  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   33  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   45  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   47  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   48  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   49  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
CONECT    1    9                                                            
CONECT    2    5   10                                                       
CONECT    3    6   11                                                       
CONECT    4    7   12                                                       
CONECT    5    2   14                                                       
CONECT    6    3   15                                                       
CONECT    7    4   16                                                       
CONECT    8   13   29                                                       
CONECT    9    1   18   42   45                                             
CONECT   10    2   21   25   46                                             
CONECT   11    3   22   26   47                                             
CONECT   12    4   23   27   48                                             
CONECT   13    8   18   30                                                  
CONECT   14    5   33   34                                                  
CONECT   15    6   35   36                                                  
CONECT   16    7   37   38                                                  
CONECT   17   19   20   30                                                  
CONECT   18    9   13   43   49                                             
CONECT   19   17   29   31                                                  
CONECT   20   17   32   44                                                  
CONECT   21   10   39   42                                                  
CONECT   22   11   40   43                                                  
CONECT   23   12   41   44                                                  
CONECT   24   28   31   32                                                  
CONECT   25   10                                                            
CONECT   26   11                                                            
CONECT   27   12                                                            
CONECT   28   24                                                            
CONECT   29    8   19                                                       
CONECT   30   13   17                                                       
CONECT   31   19   24                                                       
CONECT   32   20   24                                                       
CONECT   33   14                                                            
CONECT   34   14                                                            
CONECT   35   15                                                            
CONECT   36   15                                                            
CONECT   37   16                                                            
CONECT   38   16                                                            
CONECT   39   21                                                            
CONECT   40   22                                                            
CONECT   41   23                                                            
CONECT   42    9   21                                                       
CONECT   43   18   22                                                       
CONECT   44   20   23                                                       
CONECT   45    9                                                            
CONECT   46   10                                                            
CONECT   47   11                                                            
CONECT   48   12                                                            
CONECT   49   18                                                            
MASTER        0    0    0    0    0    0    0    0   49    0  100    0
END

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3D PDB for #<Metabolite:0x00007f9234a13768>
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SMILES for #<Metabolite:0x00007f9234a13768>
[H][C@](N)(CCC(O)=O)C(=O)OC1=NC(=N)NC2=C1NC(=CN2)C([H])(OC(=O)[C@@]([H])(N)CCC(O)=O)C([H])(C)OC(=O)[C@@]([H])(N)CCC(O)=O
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INCHI for #<Metabolite:0x00007f9234a13768>
InChI=1S/C24H34N8O12/c1-9(42-21(39)10(25)2-5-14(33)34)18(43-22(40)11(26)3-6-15(35)36)13-8-29-19-17(30-13)20(32-24(28)31-19)44-23(41)12(27)4-7-16(37)38/h8-12,18,30H,2-7,25-27H2,1H3,(H,33,34)(H,35,36)(H,37,38)(H3,28,29,31,32)/t9?,10-,11-,12-,18?/m0/s1
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Synonyms
ValueSource
Tetrahydropteroyltri-L-glutamateGenerator
Molecular FormulaC24H34N8O12
Average Mass626.5732
Monoisotopic Mass626.229618592
IUPAC Name(4S)-4-amino-5-[(1-{[(2S)-2-amino-4-carboxybutanoyl]oxy}-1-(4-{[(2S)-2-amino-4-carboxybutanoyl]oxy}-2-imino-1,2,5,8-tetrahydropteridin-6-yl)propan-2-yl)oxy]-5-oxopentanoic acid
Traditional Name(4S)-4-amino-5-[(1-{[(2S)-2-amino-4-carboxybutanoyl]oxy}-1-(4-{[(2S)-2-amino-4-carboxybutanoyl]oxy}-2-imino-5,8-dihydro-1H-pteridin-6-yl)propan-2-yl)oxy]-5-oxopentanoic acid
CAS Registry NumberNot Available
SMILES
[H][C@](N)(CCC(O)=O)C(=O)OC1=NC(=N)NC2=C1NC(=CN2)C([H])(OC(=O)[C@@]([H])(N)CCC(O)=O)C([H])(C)OC(=O)[C@@]([H])(N)CCC(O)=O
InChI Identifier
InChI=1S/C24H34N8O12/c1-9(42-21(39)10(25)2-5-14(33)34)18(43-22(40)11(26)3-6-15(35)36)13-8-29-19-17(30-13)20(32-24(28)31-19)44-23(41)12(27)4-7-16(37)38/h8-12,18,30H,2-7,25-27H2,1H3,(H,33,34)(H,35,36)(H,37,38)(H3,28,29,31,32)/t9?,10-,11-,12-,18?/m0/s1
InChI KeyXPPZDBCBKYATPW-MQXOEPKGSA-N