MiMeDB: Showing metabocard for Pentaglutamyl Folate (Thf) (MMDBc0048066)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2022-04-29 21:49:54 UTC

Update Date

2022-09-01 02:14:12 UTC

Metabolite ID

MMDBc0048066

Metabolite Identification

Common Name

Pentaglutamyl Folate (Thf)

Description

6-({[4-({4-amino-4-carboxylato-N-[(5S)-1,10-diamino-5-{[(4-amino-4-carboxybutanoyl)oxy]carbonyl}-1,10-dicarboxylato-6-(carboxylatomethyl)-4,7-dioxodecan-5-yl]butanamido}(oxido)methylidene)cyclohexa-2,5-dien-1-ylidene]amino}methyl)-2-imino-4-oxo-1,2,3,4,5,6,7,8-octahydropteridin-3-ide belongs to the class of organic compounds known as n-epsilon-acyl lysines. These are lysine derivatives containing an acyl group linked to the N-epsilon atom of lysine. Based on a literature review very few articles have been published on 6-({[4-({4-amino-4-carboxylato-N-[(5S)-1,10-diamino-5-{[(4-amino-4-carboxybutanoyl)oxy]carbonyl}-1,10-dicarboxylato-6-(carboxylatomethyl)-4,7-dioxodecan-5-yl]butanamido}(oxido)methylidene)cyclohexa-2,5-dien-1-ylidene]amino}methyl)-2-imino-4-oxo-1,2,3,4,5,6,7,8-octahydropteridin-3-ide.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652304292223492D          

113115  0  0  1  0            999 V2000
   -7.4552    5.4495    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8592    4.8791    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
   -6.0391    5.1182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4364    4.5549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6472    4.7953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4607    5.5990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6715    5.8394    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4851    6.6430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0688    5.2761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3830    4.8174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3786    5.7685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9580    6.4783    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7420    6.5092    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7333    5.2267    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5200    4.4298    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8876    5.1935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7011    5.9972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0881    6.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2911    5.1760    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0861    5.6085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7154    6.4045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0776    5.7005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5462    5.0215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9026    5.6923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6020    6.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2745    7.1862    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8407    6.7468    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3004    6.9455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6999    7.5112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6742    6.2101    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2694    5.6388    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4725    6.4185    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7540    7.6425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3802    8.3780    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.5779    7.5985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4672    4.1999    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4147    3.2718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6185    2.8811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5292    2.3480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2972    1.4912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5044    1.1663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5885    0.6714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3162    0.2827    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3537    0.9798    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8824   -1.3744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3410   -0.6826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   -1.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9571   -2.2219    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.6096   -1.7463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6762    3.7104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5282    4.4705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9397    3.1374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5397    3.8589    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9357    2.3124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0613    2.8154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1819    3.6038    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7758    2.7311    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6080    4.2363    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2194    4.4044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8799    4.4677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7349    2.8324    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7249    2.0313    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.3905    2.8015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2552    4.4724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2733    3.6476    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7273    3.8384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0444    4.2320    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.1444    7.0369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.8527    5.9219    0.0000 N   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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
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 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 16 24  1  0  0  0  0
 24 25  1  0  0  0  0
 21 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
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 37 38  1  0  0  0  0
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 99100  1  0  0  0  0
 99101  1  0  0  0  0
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102103  1  0  0  0  0
102104  2  0  0  0  0
  9105  1  0  0  0  0
105106  1  0  0  0  0
105107  1  0  0  0  0
105108  1  0  0  0  0
  5108  1  0  0  0  0
108109  1  0  0  0  0
  6110  1  0  0  0  0
110111  1  0  0  0  0
111112  1  0  0  0  0
110113  2  0  0  0  0
  3113  1  0  0  0  0
M  CHG  6   2  -1  43  -1  63  -1  79  -1  97  -1 103  -1
M  END


  Mrv1652304292223492D          

113115  0  0  1  0            999 V2000
   -7.4552    5.4495    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8592    4.8791    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
   -6.0391    5.1182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4364    4.5549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6472    4.7953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4607    5.5990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6715    5.8394    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0688    5.2761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3830    4.8174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3786    5.7685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2848    4.6303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4712    3.8266    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5488    5.8103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4329    6.6757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0861    5.6085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7154    6.4045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2136   -0.1068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0119   -0.0194    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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 96 98  2  0  0  0  0
 81 99  1  0  0  0  0
 99100  1  0  0  0  0
 99101  1  0  0  0  0
 99102  1  0  0  0  0
102103  1  0  0  0  0
102104  2  0  0  0  0
  9105  1  0  0  0  0
105106  1  0  0  0  0
105107  1  0  0  0  0
105108  1  0  0  0  0
  5108  1  0  0  0  0
108109  1  0  0  0  0
  6110  1  0  0  0  0
110111  1  0  0  0  0
111112  1  0  0  0  0
110113  2  0  0  0  0
  3113  1  0  0  0  0
M  CHG  6   2  -1  43  -1  63  -1  79  -1  97  -1 103  -1
M  END
> <DATABASE_ID>
MMDBc0048066

> <DATABASE_NAME>
MIME

> <SMILES>
[H][N-]C1=NC2=C(N([H])C([H])(C([H])([H])N([H])C3=C([H])C([H])=C(C([H])=C3[H])C(=O)N(C(=O)C([H])([H])C([H])([H])C([H])(N([H])[H])C([O-])=O)[C@](C(=O)OC(=O)C([H])([H])C([H])([H])C([H])(N([H])[H])C([O-])=O)(C(=O)C([H])([H])C([H])([H])C([H])(N([H])[H])C([O-])=O)C([H])(C(=O)C([H])([H])C([H])([H])C([H])(N([H])[H])C([O-])=O)C([H])([H])C([O-])=O)C([H])([H])N2[H])C(O[H])=N1

> <INCHI_IDENTIFIER>
InChI=1S/C39H51N11O18/c40-20(33(59)60)5-9-24(51)19(13-27(54)55)39(25(52)10-6-21(41)34(61)62,37(67)68-28(56)12-8-23(43)36(65)66)50(26(53)11-7-22(42)35(63)64)32(58)16-1-3-17(4-2-16)45-14-18-15-46-30-29(47-18)31(57)49-38(44)48-30/h1-4,18-23,47H,5-15,40-43H2,(H10,44,45,46,48,49,54,55,57,58,59,60,61,62,63,64,65,66)/p-6/t18?,19?,20?,21?,22?,23?,39-/m0/s1

> <INCHI_KEY>
QSLXQTFZZNUUPV-WYJPSZIUSA-H

> <FORMULA>
C39H45N11O18

> <MOLECULAR_WEIGHT>
955.851

> <EXACT_MASS>
955.297695132

> <JCHEM_ACCEPTOR_COUNT>
27

> <JCHEM_ATOM_COUNT>
113

> <JCHEM_AVERAGE_POLARIZABILITY>
88.7986583934083

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
-6

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6S)-2,11-diamino-6-(4-amino-4-carboxybutanoyl carboxy)-6-[N-(4-amino-4-carboxybutanoyl)-1-(4-{[(2-azanidyl-4-hydroxy-5,6,7,8-tetrahydropteridin-6-yl)methyl]amino}phenyl)formamido]-7-(carboxymethyl)-5,8-dioxododecanedioate

> <ALOGPS_LOGP>
0.58

> <JCHEM_LOGP>
-10.359593949202072

> <ALOGPS_LOGS>
-2.61

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
1.391309889610434

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.9098014310636016

> <JCHEM_PKA_STRONGEST_BASIC>
9.426102350517725

> <JCHEM_POLAR_SURFACE_AREA>
521.9499999999999

> <JCHEM_REFRACTIVITY>
282.12600000000015

> <JCHEM_ROTATABLE_BOND_COUNT>
29

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.62e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(6S)-2,11-diamino-6-(4-amino-4-carboxybutanoyl carboxy)-6-[N-(4-amino-4-carboxybutanoyl)-1-(4-{[(2-azanidyl-4-hydroxy-5,6,7,8-tetrahydropteridin-6-yl)methyl]amino}phenyl)formamido]-7-(carboxymethyl)-5,8-dioxododecanedioate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  H   UNK     0     -13.916  10.172   0.000  0.00  0.00           H+0
HETATM    2  N   UNK     0     -12.804   9.108   0.000  0.00  0.00           N-1
HETATM    3  C   UNK     0     -11.273   9.554   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0     -10.148   8.503   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      -8.675   8.951   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -8.327  10.451   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0      -6.854  10.900   0.000  0.00  0.00           N+0
HETATM    8  H   UNK     0      -6.506  12.400   0.000  0.00  0.00           H+0
HETATM    9  C   UNK     0      -5.728   9.849   0.000  0.00  0.00           C+0
HETATM   10  H   UNK     0      -4.448   8.993   0.000  0.00  0.00           H+0
HETATM   11  C   UNK     0      -4.440  10.768   0.000  0.00  0.00           C+0
HETATM   12  H   UNK     0      -3.655  12.093   0.000  0.00  0.00           H+0
HETATM   13  H   UNK     0      -5.118  12.150   0.000  0.00  0.00           H+0
HETATM   14  N   UNK     0      -3.235   9.757   0.000  0.00  0.00           N+0
HETATM   15  H   UNK     0      -2.837   8.269   0.000  0.00  0.00           H+0
HETATM   16  C   UNK     0      -1.657   9.695   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.309  11.195   0.000  0.00  0.00           C+0
HETATM   18  H   UNK     0      -2.434  12.246   0.000  0.00  0.00           H+0
HETATM   19  C   UNK     0       0.164  11.643   0.000  0.00  0.00           C+0
HETATM   20  H   UNK     0       0.544  13.136   0.000  0.00  0.00           H+0
HETATM   21  C   UNK     0       1.097  10.694   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.942   9.092   0.000  0.00  0.00           C+0
HETATM   23  H   UNK     0       2.133   8.116   0.000  0.00  0.00           H+0
HETATM   24  C   UNK     0      -0.532   8.643   0.000  0.00  0.00           C+0
HETATM   25  H   UNK     0      -0.880   7.143   0.000  0.00  0.00           H+0
HETATM   26  C   UNK     0       2.891  10.846   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       2.675  12.461   0.000  0.00  0.00           O+0
HETATM   28  N   UNK     0       4.277   9.662   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0       5.761  10.469   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       5.069  11.955   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       7.612  10.641   0.000  0.00  0.00           C+0
HETATM   32  H   UNK     0       8.486   9.374   0.000  0.00  0.00           H+0
HETATM   33  H   UNK     0       9.152  10.626   0.000  0.00  0.00           H+0
HETATM   34  C   UNK     0       8.590  12.001   0.000  0.00  0.00           C+0
HETATM   35  H   UNK     0       7.979  13.414   0.000  0.00  0.00           H+0
HETATM   36  H   UNK     0       7.169  12.594   0.000  0.00  0.00           H+0
HETATM   37  C   UNK     0       9.894  12.965   0.000  0.00  0.00           C+0
HETATM   38  H   UNK     0       8.773  14.021   0.000  0.00  0.00           H+0
HETATM   39  N   UNK     0      10.592  11.592   0.000  0.00  0.00           N+0
HETATM   40  H   UNK     0      11.703  10.526   0.000  0.00  0.00           H+0
HETATM   41  H   UNK     0      12.082  11.981   0.000  0.00  0.00           H+0
HETATM   42  C   UNK     0      10.741  14.266   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      10.043  15.639   0.000  0.00  0.00           O-1
HETATM   44  O   UNK     0      12.279  14.184   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       4.605   7.840   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       4.507   6.107   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       3.021   5.378   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       4.721   4.383   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       4.288   2.784   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       2.808   2.177   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0       4.832   1.253   0.000  0.00  0.00           C+0
HETATM   52  H   UNK     0       6.190   0.528   0.000  0.00  0.00           H+0
HETATM   53  H   UNK     0       6.260   1.829   0.000  0.00  0.00           H+0
HETATM   54  C   UNK     0       4.132  -0.199   0.000  0.00  0.00           C+0
HETATM   55  H   UNK     0       2.701   0.371   0.000  0.00  0.00           H+0
HETATM   56  H   UNK     0       2.826  -1.015   0.000  0.00  0.00           H+0
HETATM   57  C   UNK     0       5.052  -1.467   0.000  0.00  0.00           C+0
HETATM   58  H   UNK     0       5.622  -0.036   0.000  0.00  0.00           H+0
HETATM   59  N   UNK     0       6.566  -1.185   0.000  0.00  0.00           N+0
HETATM   60  H   UNK     0       7.247  -2.566   0.000  0.00  0.00           H+0
HETATM   61  H   UNK     0       8.103  -1.274   0.000  0.00  0.00           H+0
HETATM   62  C   UNK     0       4.519  -2.978   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0       5.520  -4.148   0.000  0.00  0.00           O-1
HETATM   64  O   UNK     0       3.005  -3.260   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0       3.129   6.926   0.000  0.00  0.00           C+0
HETATM   66  O   UNK     0       2.853   8.345   0.000  0.00  0.00           O+0
HETATM   67  C   UNK     0       1.754   5.857   0.000  0.00  0.00           C+0
HETATM   68  H   UNK     0       1.007   7.203   0.000  0.00  0.00           H+0
HETATM   69  H   UNK     0       1.747   4.317   0.000  0.00  0.00           H+0
HETATM   70  C   UNK     0       0.114   5.255   0.000  0.00  0.00           C+0
HETATM   71  H   UNK     0      -0.339   6.727   0.000  0.00  0.00           H+0
HETATM   72  H   UNK     0      -1.302   5.861   0.000  0.00  0.00           H+0
HETATM   73  C   UNK     0      -0.590   3.819   0.000  0.00  0.00           C+0
HETATM   74  H   UNK     0      -1.448   5.098   0.000  0.00  0.00           H+0
HETATM   75  N   UNK     0      -2.126   3.715   0.000  0.00  0.00           N+0
HETATM   76  H   UNK     0      -3.666   3.701   0.000  0.00  0.00           H+0
HETATM   77  H   UNK     0      -2.723   2.296   0.000  0.00  0.00           H+0
HETATM   78  C   UNK     0       0.268   2.541   0.000  0.00  0.00           C+0
HETATM   79  O   UNK     0       1.805   2.645   0.000  0.00  0.00           O-1
HETATM   80  O   UNK     0      -0.410   1.158   0.000  0.00  0.00           O+0
HETATM   81  C   UNK     0       6.344   7.962   0.000  0.00  0.00           C+0
HETATM   82  H   UNK     0       5.515   9.260   0.000  0.00  0.00           H+0
HETATM   83  C   UNK     0       7.189   9.494   0.000  0.00  0.00           C+0
HETATM   84  O   UNK     0       6.680  11.180   0.000  0.00  0.00           O+0
HETATM   85  C   UNK     0       9.073   9.374   0.000  0.00  0.00           C+0
HETATM   86  H   UNK     0       8.602   7.908   0.000  0.00  0.00           H+0
HETATM   87  H   UNK     0       9.685   7.961   0.000  0.00  0.00           H+0
HETATM   88  C   UNK     0      10.710   9.533   0.000  0.00  0.00           C+0
HETATM   89  H   UNK     0      10.804   7.996   0.000  0.00  0.00           H+0
HETATM   90  H   UNK     0      10.052  10.926   0.000  0.00  0.00           H+0
HETATM   91  C   UNK     0      12.344   9.575   0.000  0.00  0.00           C+0
HETATM   92  H   UNK     0      11.610   8.222   0.000  0.00  0.00           H+0
HETATM   93  N   UNK     0      13.174   8.224   0.000  0.00  0.00           N+0
HETATM   94  H   UNK     0      13.880   6.856   0.000  0.00  0.00           H+0
HETATM   95  H   UNK     0      14.709   8.340   0.000  0.00  0.00           H+0
HETATM   96  C   UNK     0      13.360  10.846   0.000  0.00  0.00           C+0
HETATM   97  O   UNK     0      13.479  12.430   0.000  0.00  0.00           O-1
HETATM   98  O   UNK     0      14.930  10.700   0.000  0.00  0.00           O+0
HETATM   99  C   UNK     0       7.542   6.718   0.000  0.00  0.00           C+0
HETATM  100  H   UNK     0       6.030   6.422   0.000  0.00  0.00           H+0
HETATM  101  H   UNK     0       6.972   5.287   0.000  0.00  0.00           H+0
HETATM  102  C   UNK     0       8.503   5.369   0.000  0.00  0.00           C+0
HETATM  103  O   UNK     0       8.820   3.792   0.000  0.00  0.00           O-1
HETATM  104  O   UNK     0      10.062   5.229   0.000  0.00  0.00           O+0
HETATM  105  C   UNK     0      -6.076   8.348   0.000  0.00  0.00           C+0
HETATM  106  H   UNK     0      -6.110   6.809   0.000  0.00  0.00           H+0
HETATM  107  H   UNK     0      -5.091   7.165   0.000  0.00  0.00           H+0
HETATM  108  N   UNK     0      -7.550   7.900   0.000  0.00  0.00           N+0
HETATM  109  H   UNK     0      -8.542   6.722   0.000  0.00  0.00           H+0
HETATM  110  C   UNK     0      -9.452  11.503   0.000  0.00  0.00           C+0
HETATM  111  O   UNK     0      -9.603  13.136   0.000  0.00  0.00           O+0
HETATM  112  H   UNK     0      -8.346  14.025   0.000  0.00  0.00           H+0
HETATM  113  N   UNK     0     -10.925  11.054   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4  113                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6  108                                                  
CONECT    6    5    7  110                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11  105                                             
CONECT   10    9                                                            
CONECT   11    9   12   13   14                                             
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14   11   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   24                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   26                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   16   25                                                  
CONECT   25   24                                                            
CONECT   26   21   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   45                                                  
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   33   34                                             
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34   31   35   36   37                                             
CONECT   35   34                                                            
CONECT   36   34                                                            
CONECT   37   34   38   39   42                                             
CONECT   38   37                                                            
CONECT   39   37   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39                                                            
CONECT   42   37   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42                                                            
CONECT   45   28   46   65   81                                             
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49                                                       
CONECT   49   48   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   52   53   54                                             
CONECT   52   51                                                            
CONECT   53   51                                                            
CONECT   54   51   55   56   57                                             
CONECT   55   54                                                            
CONECT   56   54                                                            
CONECT   57   54   58   59   62                                             
CONECT   58   57                                                            
CONECT   59   57   60   61                                                  
CONECT   60   59                                                            
CONECT   61   59                                                            
CONECT   62   57   63   64                                                  
CONECT   63   62                                                            
CONECT   64   62                                                            
CONECT   65   45   66   67                                                  
CONECT   66   65                                                            
CONECT   67   65   68   69   70                                             
CONECT   68   67                                                            
CONECT   69   67                                                            
CONECT   70   67   71   72   73                                             
CONECT   71   70                                                            
CONECT   72   70                                                            
CONECT   73   70   74   75   78                                             
CONECT   74   73                                                            
CONECT   75   73   76   77                                                  
CONECT   76   75                                                            
CONECT   77   75                                                            
CONECT   78   73   79   80                                                  
CONECT   79   78                                                            
CONECT   80   78                                                            
CONECT   81   45   82   83   99                                             
CONECT   82   81                                                            
CONECT   83   81   84   85                                                  
CONECT   84   83                                                            
CONECT   85   83   86   87   88                                             
CONECT   86   85                                                            
CONECT   87   85                                                            
CONECT   88   85   89   90   91                                             
CONECT   89   88                                                            
CONECT   90   88                                                            
CONECT   91   88   92   93   96                                             
CONECT   92   91                                                            
CONECT   93   91   94   95                                                  
CONECT   94   93                                                            
CONECT   95   93                                                            
CONECT   96   91   97   98                                                  
CONECT   97   96                                                            
CONECT   98   96                                                            
CONECT   99   81  100  101  102                                             
CONECT  100   99                                                            
CONECT  101   99                                                            
CONECT  102   99  103  104                                                  
CONECT  103  102                                                            
CONECT  104  102                                                            
CONECT  105    9  106  107  108                                             
CONECT  106  105                                                            
CONECT  107  105                                                            
CONECT  108  105    5  109                                                  
CONECT  109  108                                                            
CONECT  110    6  111  113                                                  
CONECT  111  110  112                                                       
CONECT  112  111                                                            
CONECT  113  110    3                                                       
MASTER        0    0    0    0    0    0    0    0  113    0  230    0
END

Synonyms

Not Available

Molecular Formula

C₃₉H₄₅N₁₁O₁₈

Average Mass

955.851

Monoisotopic Mass

955.297695132

IUPAC Name

(6S)-2,11-diamino-6-(4-amino-4-carboxybutanoyl carboxy)-6-[N-(4-amino-4-carboxybutanoyl)-1-(4-{[(2-azanidyl-4-hydroxy-5,6,7,8-tetrahydropteridin-6-yl)methyl]amino}phenyl)formamido]-7-(carboxymethyl)-5,8-dioxododecanedioate

Traditional Name

CAS Registry Number

Not Available

SMILES

[H][N-]C1=NC2=C(N([H])C([H])(C([H])([H])N([H])C3=C([H])C([H])=C(C([H])=C3[H])C(=O)N(C(=O)C([H])([H])C([H])([H])C([H])(N([H])[H])C([O-])=O)[C@](C(=O)OC(=O)C([H])([H])C([H])([H])C([H])(N([H])[H])C([O-])=O)(C(=O)C([H])([H])C([H])([H])C([H])(N([H])[H])C([O-])=O)C([H])(C(=O)C([H])([H])C([H])([H])C([H])(N([H])[H])C([O-])=O)C([H])([H])C([O-])=O)C([H])([H])N2[H])C(O[H])=N1

InChI Identifier

InChI=1S/C39H51N11O18/c40-20(33(59)60)5-9-24(51)19(13-27(54)55)39(25(52)10-6-21(41)34(61)62,37(67)68-28(56)12-8-23(43)36(65)66)50(26(53)11-7-22(42)35(63)64)32(58)16-1-3-17(4-2-16)45-14-18-15-46-30-29(47-18)31(57)49-38(44)48-30/h1-4,18-23,47H,5-15,40-43H2,(H10,44,45,46,48,49,54,55,57,58,59,60,61,62,63,64,65,66)/p-6/t18?,19?,20?,21?,22?,23?,39-/m0/s1

InChI Key

QSLXQTFZZNUUPV-WYJPSZIUSA-H

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-epsilon-acyl lysines. These are lysine derivatives containing an acyl group linked to the N-epsilon atom of lysine.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

N-epsilon-acyl lysines

Alternative Parents

Substituents

N-epsilon-acetyl-lysine
Glutamine or derivatives
Glutamic acid or derivatives
Pterin
Pteridine
Gamma-keto acid
Amino fatty acid
Beta-keto acid
Pyrimidone
Secondary aliphatic/aromatic amine
Gamma-aminoketone
Keto acid
N-acyl-amine
Pyrimidine
Fatty acyl
Secondary ketimine
Heteroaromatic compound
Azomethine
Vinylogous amide
Tertiary carboxylic acid amide
Carboxylic acid anhydride
Amino acid
Carboxamide group
Ketene acetal or derivatives
Ketone
Ketimine
Secondary amine
Azacycle
Organoheterocyclic compound
Carboxylic acid
Organic oxygen compound
Hydrocarbon derivative
Organic nitrogen compound
Primary aliphatic amine
Imine
Amine
Organopnictogen compound
Organic oxide
Organonitrogen compound
Carbonyl group
Organooxygen compound
Primary amine
Organic anion
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	2.62 g/L	ALOGPS
logP	0.58	ALOGPS
logP	-10	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	0.91	ChemAxon
pKa (Strongest Basic)	9.43	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	27	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	521.95 Å²	ChemAxon
Rotatable Bond Count	29	ChemAxon
Refractivity	282.13 m³·mol⁻¹	ChemAxon
Polarizability	88.8 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Not Available

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Feces

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

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference
MMDBr0000125	Pentaglutamyl Folate (Thf)	Pentaglutamyl Folate (Thf)	Not Available	5-Glutamyl-Thf Transport, Lysosomal	VMH	11375437
MMDBr0000126	Pentaglutamyl Folate (Thf)	Pentaglutamyl Folate (Thf)	Not Available	5-Glutamyl-Thf Transport, M Mitochondrial	VMH	11375437
MMDBr0001223	Pentaglutamyl Folate (Thf)	Hexaglutamyl Folate (Thf)	Folylpolyglutamate synthase	Folylpolyglutamate Synthetase	VMH	10777604
MMDBr0001224	Pentaglutamyl Folate (Thf)	Hexaglutamyl Folate (Thf)	Folylpolyglutamate synthase	Folylpolyglutamate Synthetase, Mitochondrial	VMH	10777604
MMDBr0001238	Adenosine triphosphate	Pentaglutamyl Folate (Thf)	Folylpolyglutamate synthase	Folylpolyglutamate Synthetase, Mitochondrial	VMH	10777604
MMDBr0001290	Pentaglutamyl Folate (Thf)	L-Glutamic acid	Gamma-glutamyl hydrolase (conjugase, folylpolygammaglutamyl hydrolase)	Gamma-Glutamyl Hydrolase (5Thf), Extracellular	VMH	11375437 2867095 9614206
MMDBr0001291	Pentaglutamyl Folate (Thf)	L-Glutamic acid	Gamma-glutamyl hydrolase (conjugase, folylpolygammaglutamyl hydrolase)	Gamma-Glutamyl Hydrolase (5Thf), Lysosomal	VMH	11375437 2867095 9614206
MMDBr0001294	Hexaglutamyl Folate (Thf)	Pentaglutamyl Folate (Thf)	Gamma-glutamyl hydrolase (conjugase, folylpolygammaglutamyl hydrolase)	Gamma-Glutamyl Hydrolase (6Thf), Extracellular	VMH	11375437 2867095 9614206
MMDBr0001295	Hexaglutamyl Folate (Thf)	Pentaglutamyl Folate (Thf)	Gamma-glutamyl hydrolase (conjugase, folylpolygammaglutamyl hydrolase)	Gamma-Glutamyl Hydrolase (6Thf), Lysosomal	VMH	11375437 2867095 9614206
MMDBr0007618	Adenosine triphosphate	Pentaglutamyl Folate (Thf)	Not Available	Folylpolyglutamate Synthetase	VMH	30371894

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	124	Human feces; Human sputum; Human ; Human unknown; Pig ; Human pleural fluid plaque; Human dental plaque; Human nasal swab; Human feces; pleural fluid plaque; bal; Human stool	Metabolic reconstruction
Bacteria	Firmicutes	180	Pig ; Human feces; Human ; Cattle	Metabolic reconstruction
Bacteria	Actinobacteria	67	Human feces; Human sputum; Human bronchial brush; Human nasopharyngeal swab; Human ; Human mucosa; Human supragingival plaque; Human subgingival plaque; Human saliva	Metabolic reconstruction
Bacteria	Verrucomicrobia	1	Human ; Human feces	Metabolic reconstruction
Bacteria	Bacteroidetes	98	Human feces; Human appendix biopsy; Human ; Human stool; Human urine; Human gastric fluid; Human saliva; Human supragingival plaque; Human subgingival plaque	Metabolic reconstruction
Bacteria	Spirochaetes	1	Human feces	Metabolic reconstruction
Bacteria	Fusobacteria	13	Human feces; Human	Metabolic reconstruction
Bacteria	Synergistetes	1	Human feces	Metabolic reconstruction
Eukaryota/Fungi	Ascomycota	1		Metabolic reconstruction
Bacteria	Planctomycetes	1	Human feces	Metabolic reconstruction

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
Human Feces	Detected but not Quantified									HMDB

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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

McGuire JJ, Russell CA, Balinska M: Human cytosolic and mitochondrial folylpolyglutamate synthetase are electrophoretically distinct. Expression in antifolate-sensitive and -resistant human cell lines. J Biol Chem. 2000 Apr 28;275(17):13012-6. doi: 10.1074/jbc.275.17.13012. [PubMed:10777604 ]
Suh JR, Herbig AK, Stover PJ: New perspectives on folate catabolism. Annu Rev Nutr. 2001;21:255-82. doi: 10.1146/annurev.nutr.21.1.255. [PubMed:11375437 ]
Noronha A, Modamio J, Jarosz Y, Guerard E, Sompairac N, Preciat G, Danielsdottir AD, Krecke M, Merten D, Haraldsdottir HS, Heinken A, Heirendt L, Magnusdottir S, Ravcheev DA, Sahoo S, Gawron P, Friscioni L, Garcia B, Prendergast M, Puente A, Rodrigues M, Roy A, Rouquaya M, Wiltgen L, Zagare A, John E, Krueger M, Kuperstein I, Zinovyev A, Schneider R, Fleming RMT, Thiele I: The Virtual Metabolic Human database: integrating human and gut microbiome metabolism with nutrition and disease. Nucleic Acids Res. 2019 Jan 8;47(D1):D614-D624. doi: 10.1093/nar/gky992. [PubMed:30371894 ]

Showing metabocard for Pentaglutamyl Folate (Thf) (MMDBc0048066)

MOL for #<Metabolite:0x000055d24b211088>

3D MOL for #<Metabolite:0x000055d24b211088>

3D SDF for #<Metabolite:0x000055d24b211088>

3D-SDF for #<Metabolite:0x000055d24b211088>

PDB for #<Metabolite:0x000055d24b211088>

3D PDB for #<Metabolite:0x000055d24b211088>

SMILES for #<Metabolite:0x000055d24b211088>

INCHI for #<Metabolite:0x000055d24b211088>

Structure for #<Metabolite:0x000055d24b211088>

3D Structure for #<Metabolite:0x000055d24b211088>