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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2017-03-23 01:54:40 UTC

Update Date

2023-02-21 17:30:54 UTC

HMDB ID

HMDB0062471

Secondary Accession Numbers

HMDB62471

Metabolite Identification

Common Name

Glutathionyl-3-hydroxykynurenine glucoside

Description

Glutathionyl-3-hydroxykynurenine glucoside (GSH-3-OHKG) is a fluorophore and UV filter compound isolated from human lenses. The UV filter compounds present in lenses are thought to protect the lens and retina from UV-induced photodamage and/or to reduce chromatic aberration. Unlike the other UV filter compounds, 3-hydroxykynurenine glucoside (3-OHKG) and 4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid O-glucoside (AHBG), which remain relatively stable or decrease slightly in concentration during adult life, GSH-3-OHKG was found to increase in relative concentration with age (PMID: 10409626 ).

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv1652307241822562D          

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M  END

HMDB0062471
     RDKit          3D
Glutathionyl-3-hydroxykynurenine glucoside
 82 83  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652307241822562D          

 46 47  0  0  0  0            999 V2000
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10000.0012 9996.9225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.153510000.6223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.867110000.2098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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10000.0095 9999.3854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9995.722710002.6849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.008210003.0974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9995.7227 9999.3854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9994.291710000.2098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 9995.722710001.8599    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9995.008210001.4474    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9995.008210000.6223    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9995.722710000.2099    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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 9998.579810001.8599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.865410001.4474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.865410000.6223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.579810000.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.294310000.6223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.294310001.4474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
  3 29  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  5 26  1  0  0  0  0
  6  7  1  0  0  0  0
  8  7  1  6  0  0  0
  8  9  1  0  0  0  0
  8 19  1  0  0  0  0
  9 10  1  0  0  0  0
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 35 30  1  1  0  0  0
 39  1  1  1  0  0  0
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 43 44  2  0  0  0  0
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 46 41  1  0  0  0  0
 45  3  1  0  0  0  0
 44  2  1  0  0  0  0
  1 43  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0062471

> <DATABASE_NAME>
hmdb

> <SMILES>
N[C@@H](CCC(=O)N[C@@H](CS[C@@H](CC(=O)C1=CC=CC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=C1N)C(O)=O)C(=O)NCC(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C26H36N4O15S/c27-11(24(40)41)4-5-17(33)30-12(23(39)29-7-18(34)35)9-46-16(25(42)43)6-13(32)10-2-1-3-14(19(10)28)44-26-22(38)21(37)20(36)15(8-31)45-26/h1-3,11-12,15-16,20-22,26,31,36-38H,4-9,27-28H2,(H,29,39)(H,30,33)(H,34,35)(H,40,41)(H,42,43)/t11-,12-,15+,16-,20+,21-,22+,26+/m0/s1

> <INCHI_KEY>
MUWBOANXAOJPLO-ROWCEFMGSA-N

> <FORMULA>
C26H36N4O15S

> <MOLECULAR_WEIGHT>
676.65

> <EXACT_MASS>
676.189787649

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_POLARIZABILITY>
65.11961526963961

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-4-{[(1R)-2-{[(1S)-3-(2-amino-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-1-carboxy-3-oxopropyl]sulfanyl}-1-[(carboxymethyl)carbamoyl]ethyl]carbamoyl}butanoic acid

> <ALOGPS_LOGP>
-2.92

> <JCHEM_LOGP>
-6.483690433341188

> <ALOGPS_LOGS>
-2.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.248888808608393

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7900968883873638

> <JCHEM_PKA_STRONGEST_BASIC>
9.310560389535823

> <JCHEM_POLAR_SURFACE_AREA>
338.59000000000003

> <JCHEM_REFRACTIVITY>
153.17019999999988

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.53e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-4-{[(1R)-2-{[(1S)-3-(2-amino-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-1-carboxy-3-oxopropyl]sulfanyl}-1-(carboxymethylcarbamoyl)ethyl]carbamoyl}butanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0062471
     RDKit          3D
Glutathionyl-3-hydroxykynurenine glucoside
 82 83  0  0  0  0  0  0  0  0999 V2000
   -2.4558   -0.0350    1.2288 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8098   -0.9179    0.1437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1595   -1.0392   -0.1537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0575   -0.3101    0.5978 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4068   -0.1731    0.2231 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.7825    1.1110    0.5508 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1433    1.2625    0.4535 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.5181    2.7394    0.5463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8935    3.4107   -0.4838 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7759    0.5361    1.6313 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.1390    0.3122    1.3933 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1237   -0.7565    1.9543 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.4063   -0.6410    3.1413 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2063   -1.2623    0.8723 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.0501   -1.8234   -0.1031 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5067   -1.8829   -1.1906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5338   -2.5591   -1.8744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1816   -2.4144   -1.5474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7755   -1.5834   -0.5262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4211   -1.3174   -0.1436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2420   -0.4842    0.8252 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7812   -1.8777   -0.7213 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3251   -1.1297   -1.8999 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6351    0.5702   -1.5149 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8440    0.9058   -0.3071 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2676    0.5245   -0.7187 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0799    0.9604    0.3891 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8545    0.0813    1.1555 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9086   -1.1739    0.9411 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6626    0.6098    2.2797 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3618   -0.4565    3.0702 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1754    0.2033    4.1769 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1218    1.0620    3.5308 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7858   -0.8324    5.0063 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1582   -1.6083    5.7155 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1973   -0.9466    4.9863 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7036    1.3182   -1.9303 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5006    2.2422   -1.8946 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1141    0.9118   -3.1758 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5229    1.6649   -4.3813 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7928    1.0032   -5.5326 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0258    0.0559   -5.2752 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9983    1.4664   -6.8210 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5536   -1.2973   -3.1557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0654   -0.2741   -3.5782 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4659   -2.4566   -3.8706 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1619   -0.4240    2.1556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4879    0.9832    1.1021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5158   -0.2844   -0.8983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5071    0.8461   -0.5330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5924    2.9097    0.4464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1951    3.0992    1.5427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3830    4.2084   -0.1797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6598    1.2385    2.5133 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3285    0.6745    0.4769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9230   -1.5282    2.1703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5277   -1.0651    3.0081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5699   -2.0778    1.2302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8657   -1.4242   -1.0129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5609   -1.9782   -1.4239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8222   -3.2168   -2.6768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4247   -2.9713   -2.0747 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6137   -2.0076    0.0153 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6150   -2.9443   -1.0981 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3190   -1.6841   -2.1291 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8657    1.9712    0.0568 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6591    0.2431    0.6082 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3586   -0.5555   -0.8974 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0735    1.9766    0.6090 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9462    1.1850    2.9192 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4079    1.3273    1.8543 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6111   -1.1527    3.4776 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0143   -1.0480    2.4048 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4586    0.8483    4.7454 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6924    2.0214    3.4225 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2777    0.7233    2.5424 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7800   -0.4262    4.3613 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4531    0.1456   -3.2481 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2826    2.7246   -4.3098 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5827    1.5084   -4.5492 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7112    2.1425   -7.0688 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6210   -3.3894   -3.5754 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
  3 16  1  0
 16 17  2  0
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 41 42  2  0
 41 43  1  0
 23 44  1  0
 44 45  2  0
 44 46  1  0
 19  2  1  0
 14  5  1  0
  1 47  1  0
  1 48  1  0
  5 49  1  6
  7 50  1  6
  8 51  1  0
  8 52  1  0
  9 53  1  0
 10 54  1  1
 11 55  1  0
 12 56  1  1
 13 57  1  0
 14 58  1  1
 15 59  1  0
 16 60  1  0
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 22 63  1  0
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 25 67  1  0
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 30 70  1  0
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 36 77  1  0
 39 78  1  0
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 40 80  1  0
 43 81  1  0
 46 82  1  0
M  END

HEADER    PROTEIN                                 24-JUL-18   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUL-18         0                                  
HETATM    1  O   UNK     0    8661.3508667.058   0.000  0.00  0.00           O+0
HETATM    2  N   UNK     0    8664.0138665.519   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0    8666.6848667.058   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0    8668.0198667.828   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0    8669.3518667.058   0.000  0.00  0.00           C+0
HETATM    6  S   UNK     0    8669.3518665.519   0.000  0.00  0.00           S+0
HETATM    7  C   UNK     0    8668.0038664.774   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0    8668.0038663.234   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0    8669.3358662.462   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0    8670.6718663.234   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0    8672.0158662.485   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0    8673.3518663.257   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0    8674.6948662.512   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0    8676.0278663.280   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0    8677.3788662.535   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0    8676.0278664.820   0.000  0.00  0.00           O+0
HETATM   17  N   UNK     0    8674.6948660.972   0.000  0.00  0.00           N+0
HETATM   18  O   UNK     0    8670.6718664.774   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0    8666.6698662.462   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0    8665.3358663.234   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0    8664.0028662.462   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0    8662.6688663.234   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0    8661.3348662.462   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0    8662.6688664.774   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0    8666.6698660.922   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0    8670.6878667.828   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0    8672.0198667.058   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0    8670.6878669.368   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0    8666.6848665.519   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0    8658.6828671.678   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0    8657.3498672.448   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0    8658.6828665.519   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0    8656.0118667.058   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0    8656.0118670.138   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0    8658.6828670.138   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0    8657.3498669.368   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0    8657.3498667.828   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0    8658.6828667.058   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0    8660.0168667.828   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0    8660.0168669.368   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0    8664.0168670.138   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0    8662.6828669.368   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0    8662.6828667.828   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0    8664.0168667.058   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0    8665.3498667.828   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0    8665.3498669.368   0.000  0.00  0.00           C+0
CONECT    1   39   43                                                       
CONECT    2   44                                                            
CONECT    3    4   29   45                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   26                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   19                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   18                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   17                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   13                                                            
CONECT   18   10                                                            
CONECT   19    8   20   25                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   19                                                            
CONECT   26    5   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29    3                                                            
CONECT   30   31   35                                                       
CONECT   31   30                                                            
CONECT   32   38                                                            
CONECT   33   37                                                            
CONECT   34   36                                                            
CONECT   35   36   40   30                                                  
CONECT   36   35   37   34                                                  
CONECT   37   36   38   33                                                  
CONECT   38   37   39   32                                                  
CONECT   39   38   40    1                                                  
CONECT   40   35   39                                                       
CONECT   41   42   46                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44    1                                                  
CONECT   44   43   45    2                                                  
CONECT   45   44   46    3                                                  
CONECT   46   45   41                                                       
MASTER        0    0    0    0    0    0    0    0   46    0   94    0
END

COMPND    HMDB0062471
HETATM    1  N1  UNL     1      -2.456  -0.035   1.229  1.00  0.00           N  
HETATM    2  C1  UNL     1      -2.810  -0.918   0.144  1.00  0.00           C  
HETATM    3  C2  UNL     1      -4.160  -1.039  -0.154  1.00  0.00           C  
HETATM    4  O1  UNL     1      -5.057  -0.310   0.598  1.00  0.00           O  
HETATM    5  C3  UNL     1      -6.407  -0.173   0.223  1.00  0.00           C  
HETATM    6  O2  UNL     1      -6.782   1.111   0.551  1.00  0.00           O  
HETATM    7  C4  UNL     1      -8.143   1.263   0.453  1.00  0.00           C  
HETATM    8  C5  UNL     1      -8.518   2.739   0.546  1.00  0.00           C  
HETATM    9  O3  UNL     1      -7.894   3.411  -0.484  1.00  0.00           O  
HETATM   10  C6  UNL     1      -8.776   0.536   1.631  1.00  0.00           C  
HETATM   11  O4  UNL     1     -10.139   0.312   1.393  1.00  0.00           O  
HETATM   12  C7  UNL     1      -8.124  -0.757   1.954  1.00  0.00           C  
HETATM   13  O5  UNL     1      -7.406  -0.641   3.141  1.00  0.00           O  
HETATM   14  C8  UNL     1      -7.206  -1.262   0.872  1.00  0.00           C  
HETATM   15  O6  UNL     1      -8.050  -1.823  -0.103  1.00  0.00           O  
HETATM   16  C9  UNL     1      -4.507  -1.883  -1.191  1.00  0.00           C  
HETATM   17  C10 UNL     1      -3.534  -2.559  -1.874  1.00  0.00           C  
HETATM   18  C11 UNL     1      -2.182  -2.414  -1.547  1.00  0.00           C  
HETATM   19  C12 UNL     1      -1.775  -1.583  -0.526  1.00  0.00           C  
HETATM   20  C13 UNL     1      -0.421  -1.317  -0.144  1.00  0.00           C  
HETATM   21  O7  UNL     1      -0.242  -0.484   0.825  1.00  0.00           O  
HETATM   22  C14 UNL     1       0.781  -1.878  -0.721  1.00  0.00           C  
HETATM   23  C15 UNL     1       1.325  -1.130  -1.900  1.00  0.00           C  
HETATM   24  S1  UNL     1       1.635   0.570  -1.515  1.00  0.00           S  
HETATM   25  C16 UNL     1       2.844   0.906  -0.307  1.00  0.00           C  
HETATM   26  C17 UNL     1       4.268   0.524  -0.719  1.00  0.00           C  
HETATM   27  N2  UNL     1       5.080   0.960   0.389  1.00  0.00           N  
HETATM   28  C18 UNL     1       5.854   0.081   1.155  1.00  0.00           C  
HETATM   29  O8  UNL     1       5.909  -1.174   0.941  1.00  0.00           O  
HETATM   30  C19 UNL     1       6.663   0.610   2.280  1.00  0.00           C  
HETATM   31  C20 UNL     1       7.362  -0.457   3.070  1.00  0.00           C  
HETATM   32  C21 UNL     1       8.175   0.203   4.177  1.00  0.00           C  
HETATM   33  N3  UNL     1       9.122   1.062   3.531  1.00  0.00           N  
HETATM   34  C22 UNL     1       8.786  -0.832   5.006  1.00  0.00           C  
HETATM   35  O9  UNL     1       8.158  -1.608   5.715  1.00  0.00           O  
HETATM   36  O10 UNL     1      10.197  -0.947   4.986  1.00  0.00           O  
HETATM   37  C23 UNL     1       4.704   1.318  -1.930  1.00  0.00           C  
HETATM   38  O11 UNL     1       5.501   2.242  -1.895  1.00  0.00           O  
HETATM   39  N4  UNL     1       4.114   0.912  -3.176  1.00  0.00           N  
HETATM   40  C24 UNL     1       4.523   1.665  -4.381  1.00  0.00           C  
HETATM   41  C25 UNL     1       3.793   1.003  -5.533  1.00  0.00           C  
HETATM   42  O12 UNL     1       3.026   0.056  -5.275  1.00  0.00           O  
HETATM   43  O13 UNL     1       3.998   1.466  -6.821  1.00  0.00           O  
HETATM   44  C26 UNL     1       0.554  -1.297  -3.156  1.00  0.00           C  
HETATM   45  O14 UNL     1      -0.065  -0.274  -3.578  1.00  0.00           O  
HETATM   46  O15 UNL     1       0.466  -2.457  -3.871  1.00  0.00           O  
HETATM   47  H1  UNL     1      -2.162  -0.424   2.156  1.00  0.00           H  
HETATM   48  H2  UNL     1      -2.488   0.983   1.102  1.00  0.00           H  
HETATM   49  H3  UNL     1      -6.516  -0.284  -0.898  1.00  0.00           H  
HETATM   50  H4  UNL     1      -8.507   0.846  -0.533  1.00  0.00           H  
HETATM   51  H5  UNL     1      -9.592   2.910   0.446  1.00  0.00           H  
HETATM   52  H6  UNL     1      -8.195   3.099   1.543  1.00  0.00           H  
HETATM   53  H7  UNL     1      -7.383   4.208  -0.180  1.00  0.00           H  
HETATM   54  H8  UNL     1      -8.660   1.239   2.513  1.00  0.00           H  
HETATM   55  H9  UNL     1     -10.328   0.675   0.477  1.00  0.00           H  
HETATM   56  H10 UNL     1      -8.923  -1.528   2.170  1.00  0.00           H  
HETATM   57  H11 UNL     1      -6.528  -1.065   3.008  1.00  0.00           H  
HETATM   58  H12 UNL     1      -6.570  -2.078   1.230  1.00  0.00           H  
HETATM   59  H13 UNL     1      -7.866  -1.424  -1.013  1.00  0.00           H  
HETATM   60  H14 UNL     1      -5.561  -1.978  -1.424  1.00  0.00           H  
HETATM   61  H15 UNL     1      -3.822  -3.217  -2.677  1.00  0.00           H  
HETATM   62  H16 UNL     1      -1.425  -2.971  -2.075  1.00  0.00           H  
HETATM   63  H17 UNL     1       1.614  -2.008   0.015  1.00  0.00           H  
HETATM   64  H18 UNL     1       0.615  -2.944  -1.098  1.00  0.00           H  
HETATM   65  H19 UNL     1       2.319  -1.684  -2.129  1.00  0.00           H  
HETATM   66  H20 UNL     1       2.866   1.971   0.057  1.00  0.00           H  
HETATM   67  H21 UNL     1       2.659   0.243   0.608  1.00  0.00           H  
HETATM   68  H22 UNL     1       4.359  -0.556  -0.897  1.00  0.00           H  
HETATM   69  H23 UNL     1       5.073   1.977   0.609  1.00  0.00           H  
HETATM   70  H24 UNL     1       5.946   1.185   2.919  1.00  0.00           H  
HETATM   71  H25 UNL     1       7.408   1.327   1.854  1.00  0.00           H  
HETATM   72  H26 UNL     1       6.611  -1.153   3.478  1.00  0.00           H  
HETATM   73  H27 UNL     1       8.014  -1.048   2.405  1.00  0.00           H  
HETATM   74  H28 UNL     1       7.459   0.848   4.745  1.00  0.00           H  
HETATM   75  H29 UNL     1       8.692   2.021   3.422  1.00  0.00           H  
HETATM   76  H30 UNL     1       9.278   0.723   2.542  1.00  0.00           H  
HETATM   77  H31 UNL     1      10.780  -0.426   4.361  1.00  0.00           H  
HETATM   78  H32 UNL     1       3.453   0.146  -3.248  1.00  0.00           H  
HETATM   79  H33 UNL     1       4.283   2.725  -4.310  1.00  0.00           H  
HETATM   80  H34 UNL     1       5.583   1.508  -4.549  1.00  0.00           H  
HETATM   81  H35 UNL     1       4.711   2.142  -7.069  1.00  0.00           H  
HETATM   82  H36 UNL     1       0.621  -3.389  -3.575  1.00  0.00           H  
CONECT    1    2   47   48
CONECT    2    3    3   19
CONECT    3    4   16
CONECT    4    5
CONECT    5    6   14   49
CONECT    6    7
CONECT    7    8   10   50
CONECT    8    9   51   52
CONECT    9   53
CONECT   10   11   12   54
CONECT   11   55
CONECT   12   13   14   56
CONECT   13   57
CONECT   14   15   58
CONECT   15   59
CONECT   16   17   17   60
CONECT   17   18   61
CONECT   18   19   19   62
CONECT   19   20
CONECT   20   21   21   22
CONECT   22   23   63   64
CONECT   23   24   44   65
CONECT   24   25
CONECT   25   26   66   67
CONECT   26   27   37   68
CONECT   27   28   69
CONECT   28   29   29   30
CONECT   30   31   70   71
CONECT   31   32   72   73
CONECT   32   33   34   74
CONECT   33   75   76
CONECT   34   35   35   36
CONECT   36   77
CONECT   37   38   38   39
CONECT   39   40   78
CONECT   40   41   79   80
CONECT   41   42   42   43
CONECT   43   81
CONECT   44   45   45   46
CONECT   46   82
END

HMDB0062471
     RDKit          3D
Glutathionyl-3-hydroxykynurenine glucoside
 82 83  0  0  0  0  0  0  0  0999 V2000
   -2.4558   -0.0350    1.2288 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8098   -0.9179    0.1437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1595   -1.0392   -0.1537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0575   -0.3101    0.5978 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4068   -0.1731    0.2231 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.7825    1.1110    0.5508 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1433    1.2625    0.4535 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.5181    2.7394    0.5463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8935    3.4107   -0.4838 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7759    0.5361    1.6313 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.1390    0.3122    1.3933 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1237   -0.7565    1.9543 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.4063   -0.6410    3.1413 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2063   -1.2623    0.8723 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.0501   -1.8234   -0.1031 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5067   -1.8829   -1.1906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5338   -2.5591   -1.8744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1816   -2.4144   -1.5474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7755   -1.5834   -0.5262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4211   -1.3174   -0.1436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2420   -0.4842    0.8252 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7812   -1.8777   -0.7213 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3251   -1.1297   -1.8999 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6351    0.5702   -1.5149 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8440    0.9058   -0.3071 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2676    0.5245   -0.7187 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0799    0.9604    0.3891 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8545    0.0813    1.1555 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9086   -1.1739    0.9411 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6626    0.6098    2.2797 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3618   -0.4565    3.0702 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1754    0.2033    4.1769 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1218    1.0620    3.5308 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7858   -0.8324    5.0063 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1582   -1.6083    5.7155 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1973   -0.9466    4.9863 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7036    1.3182   -1.9303 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5006    2.2422   -1.8946 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1141    0.9118   -3.1758 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5229    1.6649   -4.3813 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7928    1.0032   -5.5326 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0258    0.0559   -5.2752 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9983    1.4664   -6.8210 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5536   -1.2973   -3.1557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0654   -0.2741   -3.5782 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4659   -2.4566   -3.8706 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1619   -0.4240    2.1556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4879    0.9832    1.1021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5158   -0.2844   -0.8983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5071    0.8461   -0.5330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5924    2.9097    0.4464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1951    3.0992    1.5427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3830    4.2084   -0.1797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6598    1.2385    2.5133 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3285    0.6745    0.4769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9230   -1.5282    2.1703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5277   -1.0651    3.0081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5699   -2.0778    1.2302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8657   -1.4242   -1.0129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5609   -1.9782   -1.4239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8222   -3.2168   -2.6768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4247   -2.9713   -2.0747 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6137   -2.0076    0.0153 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6150   -2.9443   -1.0981 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3190   -1.6841   -2.1291 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8657    1.9712    0.0568 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6591    0.2431    0.6082 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3586   -0.5555   -0.8974 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0735    1.9766    0.6090 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9462    1.1850    2.9192 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4079    1.3273    1.8543 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6111   -1.1527    3.4776 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0143   -1.0480    2.4048 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4586    0.8483    4.7454 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6924    2.0214    3.4225 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2777    0.7233    2.5424 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7800   -0.4262    4.3613 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4531    0.1456   -3.2481 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2826    2.7246   -4.3098 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5827    1.5084   -4.5492 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7112    2.1425   -7.0688 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6210   -3.3894   -3.5754 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
  3 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  2  0
 34 36  1  0
 26 37  1  0
 37 38  2  0
 37 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 41 43  1  0
 23 44  1  0
 44 45  2  0
 44 46  1  0
 19  2  1  0
 14  5  1  0
  1 47  1  0
  1 48  1  0
  5 49  1  6
  7 50  1  6
  8 51  1  0
  8 52  1  0
  9 53  1  0
 10 54  1  1
 11 55  1  0
 12 56  1  1
 13 57  1  0
 14 58  1  1
 15 59  1  0
 16 60  1  0
 17 61  1  0
 18 62  1  0
 22 63  1  0
 22 64  1  0
 23 65  1  6
 25 66  1  0
 25 67  1  0
 26 68  1  6
 27 69  1  0
 30 70  1  0
 30 71  1  0
 31 72  1  0
 31 73  1  0
 32 74  1  1
 33 75  1  0
 33 76  1  0
 36 77  1  0
 39 78  1  0
 40 79  1  0
 40 80  1  0
 43 81  1  0
 46 82  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
GSH-3-OHKG	HMDB

Chemical Formula

C₂₆H₃₆N₄O₁₅S

Average Molecular Weight

676.65

Monoisotopic Molecular Weight

676.189787649

IUPAC Name

(2S)-2-amino-4-{[(1R)-2-{[(1S)-3-(2-amino-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-1-carboxy-3-oxopropyl]sulfanyl}-1-[(carboxymethyl)carbamoyl]ethyl]carbamoyl}butanoic acid

Traditional Name

(2S)-2-amino-4-{[(1R)-2-{[(1S)-3-(2-amino-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-1-carboxy-3-oxopropyl]sulfanyl}-1-(carboxymethylcarbamoyl)ethyl]carbamoyl}butanoic acid

CAS Registry Number

244286-41-7

SMILES

N[C@@H](CCC(=O)N[C@@H](CS[C@@H](CC(=O)C1=CC=CC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=C1N)C(O)=O)C(=O)NCC(O)=O)C(O)=O

InChI Identifier

InChI=1S/C26H36N4O15S/c27-11(24(40)41)4-5-17(33)30-12(23(39)29-7-18(34)35)9-46-16(25(42)43)6-13(32)10-2-1-3-14(19(10)28)44-26-22(38)21(37)20(36)15(8-31)45-26/h1-3,11-12,15-16,20-22,26,31,36-38H,4-9,27-28H2,(H,29,39)(H,30,33)(H,34,35)(H,40,41)(H,42,43)/t11-,12-,15+,16-,20+,21-,22+,26+/m0/s1

InChI Key

MUWBOANXAOJPLO-ROWCEFMGSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Peptides

Alternative Parents

Substituents

Alpha peptide
Saccharolipid
Phenolic glycoside
Alkyl-phenylketone
N-acyl-alpha amino acid or derivatives
N-acyl-alpha-amino acid
Hexose monosaccharide
O-glycosyl compound
Glycosyl compound
Butyrophenone
L-alpha-amino acid
Alpha-amino acid or derivatives
Alpha-amino acid
Phenylketone
Tricarboxylic acid or derivatives
Phenoxy compound
Aniline or substituted anilines
Aryl alkyl ketone
Aryl ketone
Phenol ether
Gamma-keto acid
Benzoyl
Thia fatty acid
Hydroxy fatty acid
Fatty acyl
Benzenoid
Oxane
Monosaccharide
Keto acid
Monocyclic benzene moiety
Vinylogous amide
Amino acid
Secondary alcohol
Ketone
Amino acid or derivatives
Oxacycle
Organoheterocyclic compound
Dialkylthioether
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Sulfenyl compound
Thioether
Polyol
Carboxylic acid
Carboximidic acid derivative
Carboximidic acid
Acetal
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary amine
Primary alcohol
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Carbonyl group
Amine
Alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-2.9	ALOGPS
logP	-6.5	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	1.79	ChemAxon
pKa (Strongest Basic)	9.31	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	338.59 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	153.17 m³·mol⁻¹	ChemAxon
Polarizability	65.12 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	232.237	30932474
DeepCCS	[M-H]-	230.519	30932474
DeepCCS	[M-2H]-	264.554	30932474
DeepCCS	[M+Na]+	238.329	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Glutathionyl-3-hydroxykynurenine glucoside	N[C@@H](CCC(=O)N[C@@H](CS[C@@H](CC(=O)C1=CC=CC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=C1N)C(O)=O)C(=O)NCC(O)=O)C(O)=O	6777.0	Standard polar	33892256
Glutathionyl-3-hydroxykynurenine glucoside	N[C@@H](CCC(=O)N[C@@H](CS[C@@H](CC(=O)C1=CC=CC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=C1N)C(O)=O)C(=O)NCC(O)=O)C(O)=O	5088.5	Standard non polar	33892256
Glutathionyl-3-hydroxykynurenine glucoside	N[C@@H](CCC(=O)N[C@@H](CS[C@@H](CC(=O)C1=CC=CC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=C1N)C(O)=O)C(=O)NCC(O)=O)C(O)=O	6064.5	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Glutathionyl-3-hydroxykynurenine glucoside GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glutathionyl-3-hydroxykynurenine glucoside GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glutathionyl-3-hydroxykynurenine glucoside GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glutathionyl-3-hydroxykynurenine glucoside GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glutathionyl-3-hydroxykynurenine glucoside GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glutathionyl-3-hydroxykynurenine glucoside GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glutathionyl-3-hydroxykynurenine glucoside GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glutathionyl-3-hydroxykynurenine glucoside GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glutathionyl-3-hydroxykynurenine glucoside GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glutathionyl-3-hydroxykynurenine glucoside GC-MS (TMS_1_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glutathionyl-3-hydroxykynurenine glucoside GC-MS (TMS_1_11) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glutathionyl-3-hydroxykynurenine glucoside GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glutathionyl-3-hydroxykynurenine glucoside GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glutathionyl-3-hydroxykynurenine glucoside GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glutathionyl-3-hydroxykynurenine glucoside GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glutathionyl-3-hydroxykynurenine glucoside GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glutathionyl-3-hydroxykynurenine glucoside GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glutathionyl-3-hydroxykynurenine glucoside GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glutathionyl-3-hydroxykynurenine glucoside GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glutathionyl-3-hydroxykynurenine glucoside GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glutathionyl-3-hydroxykynurenine glucoside GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glutathionyl-3-hydroxykynurenine glucoside GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glutathionyl-3-hydroxykynurenine glucoside GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glutathionyl-3-hydroxykynurenine glucoside GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glutathionyl-3-hydroxykynurenine glucoside GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glutathionyl-3-hydroxykynurenine glucoside 10V, Positive-QTOF	splash10-0cea-0000329000-57a8d11c2fb8cc6b5f10	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glutathionyl-3-hydroxykynurenine glucoside 20V, Positive-QTOF	splash10-016r-3211952000-ac5da1ed14529fddba07	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glutathionyl-3-hydroxykynurenine glucoside 40V, Positive-QTOF	splash10-014l-4331921000-36187a99f580ee159ed2	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glutathionyl-3-hydroxykynurenine glucoside 10V, Negative-QTOF	splash10-0bwa-0102339000-5d56bee518e77f2cb7a3	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glutathionyl-3-hydroxykynurenine glucoside 20V, Negative-QTOF	splash10-03yi-2019414000-05299b9ec35cfe15166e	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glutathionyl-3-hydroxykynurenine glucoside 40V, Negative-QTOF	splash10-00dv-5892210000-9779d7e5debcd99f83a9	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glutathionyl-3-hydroxykynurenine glucoside 10V, Negative-QTOF	splash10-0bta-0002129000-2e1edbba0b4b0506d04a	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glutathionyl-3-hydroxykynurenine glucoside 20V, Negative-QTOF	splash10-052f-2293411000-049b2c077c49cdec18a5	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glutathionyl-3-hydroxykynurenine glucoside 40V, Negative-QTOF	splash10-052f-6951100000-59598ffdd26efa54f838	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glutathionyl-3-hydroxykynurenine glucoside 10V, Positive-QTOF	splash10-016s-0113679000-3526b35c81139f8c6c87	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glutathionyl-3-hydroxykynurenine glucoside 20V, Positive-QTOF	splash10-0kcs-1414795000-939c86c835fc7fb482ad	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glutathionyl-3-hydroxykynurenine glucoside 40V, Positive-QTOF	splash10-001i-9300201000-986d277c705a7c21c381	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-04	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

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

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Garner B, Vazquez S, Griffith R, Lindner RA, Carver JA, Truscott RJ: Identification of glutathionyl-3-hydroxykynurenine glucoside as a novel fluorophore associated with aging of the human lens. J Biol Chem. 1999 Jul 23;274(30):20847-54. [PubMed:10409626 ]

Showing metabocard for Glutathionyl-3-hydroxykynurenine glucoside (HMDB0062471)

MOL for HMDB0062471 (Glutathionyl-3-hydroxykynurenine glucoside)

3D MOL for HMDB0062471 (Glutathionyl-3-hydroxykynurenine glucoside)

3D SDF for HMDB0062471 (Glutathionyl-3-hydroxykynurenine glucoside)

3D-SDF for HMDB0062471 (Glutathionyl-3-hydroxykynurenine glucoside)

PDB for HMDB0062471 (Glutathionyl-3-hydroxykynurenine glucoside)

3D PDB for HMDB0062471 (Glutathionyl-3-hydroxykynurenine glucoside)

SMILES for HMDB0062471 (Glutathionyl-3-hydroxykynurenine glucoside)

INCHI for HMDB0062471 (Glutathionyl-3-hydroxykynurenine glucoside)

Structure for HMDB0062471 (Glutathionyl-3-hydroxykynurenine glucoside)

3D Structure for HMDB0062471 (Glutathionyl-3-hydroxykynurenine glucoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra