MiMeDB: Showing metabocard for 2-(S-Glutathionyl)acetyl glutathione (MMDBc0029969)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-17 23:48:48 UTC

Update Date

2024-04-30 19:43:49 UTC

Metabolite ID

MMDBc0029969

Metabolite Identification

Common Name

2-(S-Glutathionyl)acetyl glutathione

Description

2-(s-glutathionyl)acetyl glutathione belongs to the class of Peptides. These are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another. (inferred from compound structure)

Structure

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


  Mrv0541 08131209222D          

 47 46  0  0  0  0            999 V2000
   -1.0974    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6197    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0461    3.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763   -0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8118    1.4289    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.3342    1.8414    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    6.7618    1.4289    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3316    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1908    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3316    4.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7618    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0487    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0487    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 43 18  1  0  0  0  0
 10 44  1  1  0  0  0
 11 45  1  1  0  0  0
 12 46  1  1  0  0  0
 13 47  1  1  0  0  0
M  END

HMDB0060343
     RDKit          3D
2-(S-Glutathionyl)acetyl glutathione
 77 76  0  0  0  0  0  0  0  0999 V2000
   -8.5130   -0.7040   -0.6577 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1741   -1.1243   -0.2478 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2066   -0.5977   -1.2589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7665   -0.9385   -0.9996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9477   -0.3696   -2.0970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2302   -0.7200   -3.3975 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9980    0.4275   -1.8627 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5501    0.9093   -0.5841 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0920    1.3575   -0.7812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4117    1.9920    0.7864 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2886    0.6805    2.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6971   -0.3563    1.6332 C   0  0  0  0  0  0  0  0  0  0  0  0
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 37 74  1  0
 37 75  1  0
 40 76  1  0
 43 77  1  0
M  END


  Mrv0541 08131209222D          

 47 46  0  0  0  0            999 V2000
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    6.0474    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3316    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1908    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3829    3.9039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3316    5.1414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9052   -0.6336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1908   -1.8711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    3.0789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    0.1914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2408    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5263    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7631    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0487    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8118    2.2539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3342    1.0164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    2.2539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.0164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
 10  1  1  0  0  0  0
 11  2  1  0  0  0  0
 12  7  1  0  0  0  0
 13  8  1  0  0  0  0
 14  3  1  0  0  0  0
 15  4  1  0  0  0  0
 16  5  1  0  0  0  0
 17  6  1  0  0  0  0
 18  9  1  0  0  0  0
 19 12  1  0  0  0  0
 20 13  1  0  0  0  0
 21 10  1  0  0  0  0
 22 11  1  0  0  0  0
 10 23  1  1  0  0  0
 11 24  1  1  0  0  0
 25  5  1  4  0  0  0
 25 19  2  0  0  0  0
 26  6  1  4  0  0  0
 26 20  2  0  0  0  0
 12 27  1  1  0  0  0
 27 14  2  0  0  0  0
 13 28  1  1  0  0  0
 28 15  2  0  0  0  0
 14 29  1  4  0  0  0
 15 30  1  4  0  0  0
 31 16  2  0  0  0  0
 32 16  1  0  0  0  0
 33 17  2  0  0  0  0
 34 17  1  0  0  0  0
 35 18  2  0  0  0  0
 36 19  1  0  0  0  0
 37 20  1  0  0  0  0
 38 21  2  0  0  0  0
 39 21  1  0  0  0  0
 40 22  2  0  0  0  0
 41 22  1  0  0  0  0
 42  7  1  0  0  0  0
 42  9  1  0  0  0  0
 43  8  1  0  0  0  0
 43 18  1  0  0  0  0
 10 44  1  1  0  0  0
 11 45  1  1  0  0  0
 12 46  1  1  0  0  0
 13 47  1  1  0  0  0
M  END
> <DATABASE_ID>
MMDBc0029969

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@](N)(CCC(O)=N[C@@]([H])(CSCC(=O)SC[C@]([H])(N=C(O)CC[C@]([H])(N)C(O)=O)C(O)=NCC(O)=O)C(O)=NCC(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H34N6O13S2/c23-10(21(38)39)1-3-14(29)27-12(19(36)25-5-16(31)32)7-42-9-18(35)43-8-13(20(37)26-6-17(33)34)28-15(30)4-2-11(24)22(40)41/h10-13H,1-9,23-24H2,(H,25,36)(H,26,37)(H,27,29)(H,28,30)(H,31,32)(H,33,34)(H,38,39)(H,40,41)/t10-,11-,12-,13-/m0/s1

> <INCHI_KEY>
QEJUVDVAWJBQIG-CYDGBPFRSA-N

> <FORMULA>
C22H34N6O13S2

> <MOLECULAR_WEIGHT>
654.668

> <EXACT_MASS>
654.162526584

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
63.017745369878476

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-4-{[(1R)-2-[(2-{[(2R)-2-{[(4S)-4-amino-4-carboxy-1-hydroxybutylidene]amino}-2-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl]sulfanyl}acetyl)sulfanyl]-1-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl]-C-hydroxycarbonimidoyl}butanoic acid

> <ALOGPS_LOGP>
-3.21

> <JCHEM_LOGP>
-2.1541961699999996

> <ALOGPS_LOGS>
-3.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.4221501613892515

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9942701976087567

> <JCHEM_POLAR_SURFACE_AREA>
348.66999999999996

> <JCHEM_REFRACTIVITY>
148.02389999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.54e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-4-{[(1R)-2-[(2-{[(2R)-2-{[(4S)-4-amino-4-carboxy-1-hydroxybutylidene]amino}-2-(carboxymethyl-C-hydroxycarbonimidoyl)ethyl]sulfanyl}acetyl)sulfanyl]-1-(carboxymethyl-C-hydroxycarbonimidoyl)ethyl]-C-hydroxycarbonimidoyl}butanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0060343
     RDKit          3D
2-(S-Glutathionyl)acetyl glutathione
 77 76  0  0  0  0  0  0  0  0999 V2000
   -8.5130   -0.7040   -0.6577 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1741   -1.1243   -0.2478 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2066   -0.5977   -1.2589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7665   -0.9385   -0.9996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9477   -0.3696   -2.0970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2302   -0.7200   -3.3975 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9980    0.4275   -1.8627 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5501    0.9093   -0.5841 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0920    1.3575   -0.7812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4117    1.9920    0.7864 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2886    0.6805    2.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6971   -0.3563    1.6332 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8757   -1.2984    2.3737 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6057   -0.2327    0.1215 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7254   -1.6508   -0.0996 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8203   -1.6856    0.9149 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6948   -0.5630    0.9339 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8953   -0.5276    0.4514 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3690   -1.6922   -0.1404 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7719    0.6295    0.4938 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2472    1.9620    0.1648 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7879    2.2589   -1.2094 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2960    3.6637   -1.2794 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6632    1.4315   -1.6410 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8109    0.2278   -1.9837 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3551    1.9337   -1.6977 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4995   -3.0051    0.8474 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5274   -3.3320    1.7174 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1502   -3.8842   -0.0247 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7768   -5.1658   -0.1244 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5278   -6.0282    1.0476 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0246   -7.1744    1.0816 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7590   -5.6062    2.1131 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3479    2.0588   -0.1277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1036    2.6707    1.0800 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3042    2.5082   -0.8788 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1161    3.6321   -0.4789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8853    4.8192   -1.3087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0646    4.8033   -2.2428 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5914    5.9796   -1.0509 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9008   -0.5869    1.0886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8542   -0.8963    1.6979 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8114    0.2863    1.7084 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8914   -1.4164   -1.3047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4057    0.2116   -1.1248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1230   -2.2470   -0.2310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3502    0.5150   -1.3033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4961   -0.9626   -2.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4627   -0.4364   -0.0384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5945   -2.0130   -0.8592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5376   -1.6434   -3.6870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5287    0.0719    0.1414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0972    2.1527   -1.5293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5390    0.4877   -1.1554 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0759    1.1530    2.9579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2976    0.2591    2.2033 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0645   -2.5576    0.0453 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0424   -1.6750   -1.1445 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2922   -1.6763    1.9246 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9969   -2.0346   -1.0131 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7070    0.4659   -0.1118 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1450    0.6969    1.5716 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4830    2.3200    0.9347 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1033    2.6937    0.3672 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6213    2.2489   -1.9527 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6780    4.1924   -0.4715 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5674    4.1252   -2.1512 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0639    2.5853   -2.4108 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2547   -3.9587    1.4057 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4050   -5.7314   -1.0129 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8955   -5.0857   -0.2465 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7367   -5.6195    2.0910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8030    3.6483    1.0552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1823    3.3464   -0.5750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9572    3.8556    0.6082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3549    5.9973   -0.4022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2342   -0.0615    2.5834 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  2  3
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  3
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 24 26  1  0
 16 27  1  0
 27 28  1  0
 27 29  2  3
 29 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
  8 34  1  0
 34 35  1  0
 34 36  2  3
 36 37  1  0
 37 38  1  0
 38 39  2  0
 38 40  1  0
  2 41  1  0
 41 42  2  0
 41 43  1  0
  1 44  1  0
  1 45  1  0
  2 46  1  1
  3 47  1  0
  3 48  1  0
  4 49  1  0
  4 50  1  0
  6 51  1  0
  8 52  1  1
  9 53  1  0
  9 54  1  0
 11 55  1  0
 11 56  1  0
 15 57  1  0
 15 58  1  0
 16 59  1  1
 19 60  1  0
 20 61  1  0
 20 62  1  0
 21 63  1  0
 21 64  1  0
 22 65  1  6
 23 66  1  0
 23 67  1  0
 26 68  1  0
 28 69  1  0
 30 70  1  0
 30 71  1  0
 33 72  1  0
 35 73  1  0
 37 74  1  0
 37 75  1  0
 40 76  1  0
 43 77  1  0
M  END

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  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   24  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+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  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
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  S   UNK     0       0.000   0.000   0.000  0.00  0.00           S+0
HETATM   43  S   UNK     0       0.000   0.000   0.000  0.00  0.00           S+0
HETATM   44  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+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
CONECT    1    3   10                                                       
CONECT    2    4   11                                                       
CONECT    3    1   14                                                       
CONECT    4    2   15                                                       
CONECT    5   16   25                                                       
CONECT    6   17   26                                                       
CONECT    7   12   42                                                       
CONECT    8   13   43                                                       
CONECT    9   18   42                                                       
CONECT   10    1   21   23   44                                             
CONECT   11    2   22   24   45                                             
CONECT   12    7   19   27   46                                             
CONECT   13    8   20   28   47                                             
CONECT   14    3   27   29                                                  
CONECT   15    4   28   30                                                  
CONECT   16    5   31   32                                                  
CONECT   17    6   33   34                                                  
CONECT   18    9   35   43                                                  
CONECT   19   12   25   36                                                  
CONECT   20   13   26   37                                                  
CONECT   21   10   38   39                                                  
CONECT   22   11   40   41                                                  
CONECT   23   10                                                            
CONECT   24   11                                                            
CONECT   25    5   19                                                       
CONECT   26    6   20                                                       
CONECT   27   12   14                                                       
CONECT   28   13   15                                                       
CONECT   29   14                                                            
CONECT   30   15                                                            
CONECT   31   16                                                            
CONECT   32   16                                                            
CONECT   33   17                                                            
CONECT   34   17                                                            
CONECT   35   18                                                            
CONECT   36   19                                                            
CONECT   37   20                                                            
CONECT   38   21                                                            
CONECT   39   21                                                            
CONECT   40   22                                                            
CONECT   41   22                                                            
CONECT   42    7    9                                                       
CONECT   43    8   18                                                       
CONECT   44   10                                                            
CONECT   45   11                                                            
CONECT   46   12                                                            
CONECT   47   13                                                            
MASTER        0    0    0    0    0    0    0    0   47    0   92    0
END

COMPND    HMDB0060343
HETATM    1  N1  UNL     1      -8.513  -0.704  -0.658  1.00  0.00           N  
HETATM    2  C1  UNL     1      -7.174  -1.124  -0.248  1.00  0.00           C  
HETATM    3  C2  UNL     1      -6.207  -0.598  -1.259  1.00  0.00           C  
HETATM    4  C3  UNL     1      -4.767  -0.938  -1.000  1.00  0.00           C  
HETATM    5  C4  UNL     1      -3.948  -0.370  -2.097  1.00  0.00           C  
HETATM    6  O1  UNL     1      -4.230  -0.720  -3.397  1.00  0.00           O  
HETATM    7  N2  UNL     1      -2.998   0.428  -1.863  1.00  0.00           N  
HETATM    8  C5  UNL     1      -2.550   0.909  -0.584  1.00  0.00           C  
HETATM    9  C6  UNL     1      -1.092   1.357  -0.781  1.00  0.00           C  
HETATM   10  S1  UNL     1      -0.412   1.992   0.786  1.00  0.00           S  
HETATM   11  C7  UNL     1      -0.289   0.681   2.016  1.00  0.00           C  
HETATM   12  C8  UNL     1       0.697  -0.356   1.633  1.00  0.00           C  
HETATM   13  O2  UNL     1       0.876  -1.298   2.374  1.00  0.00           O  
HETATM   14  S2  UNL     1       1.606  -0.233   0.121  1.00  0.00           S  
HETATM   15  C9  UNL     1       2.725  -1.651  -0.100  1.00  0.00           C  
HETATM   16  C10 UNL     1       3.820  -1.686   0.915  1.00  0.00           C  
HETATM   17  N3  UNL     1       4.695  -0.563   0.934  1.00  0.00           N  
HETATM   18  C11 UNL     1       5.895  -0.528   0.451  1.00  0.00           C  
HETATM   19  O3  UNL     1       6.369  -1.692  -0.140  1.00  0.00           O  
HETATM   20  C12 UNL     1       6.772   0.630   0.494  1.00  0.00           C  
HETATM   21  C13 UNL     1       6.247   1.962   0.165  1.00  0.00           C  
HETATM   22  C14 UNL     1       5.788   2.259  -1.209  1.00  0.00           C  
HETATM   23  N4  UNL     1       5.296   3.664  -1.279  1.00  0.00           N  
HETATM   24  C15 UNL     1       4.663   1.432  -1.641  1.00  0.00           C  
HETATM   25  O4  UNL     1       4.811   0.228  -1.984  1.00  0.00           O  
HETATM   26  O5  UNL     1       3.355   1.934  -1.698  1.00  0.00           O  
HETATM   27  C16 UNL     1       4.500  -3.005   0.847  1.00  0.00           C  
HETATM   28  O6  UNL     1       5.527  -3.332   1.717  1.00  0.00           O  
HETATM   29  N5  UNL     1       4.150  -3.884  -0.025  1.00  0.00           N  
HETATM   30  C17 UNL     1       4.777  -5.166  -0.124  1.00  0.00           C  
HETATM   31  C18 UNL     1       4.528  -6.028   1.048  1.00  0.00           C  
HETATM   32  O7  UNL     1       5.025  -7.174   1.082  1.00  0.00           O  
HETATM   33  O8  UNL     1       3.759  -5.606   2.113  1.00  0.00           O  
HETATM   34  C19 UNL     1      -3.348   2.059  -0.128  1.00  0.00           C  
HETATM   35  O9  UNL     1      -3.104   2.671   1.080  1.00  0.00           O  
HETATM   36  N6  UNL     1      -4.304   2.508  -0.879  1.00  0.00           N  
HETATM   37  C20 UNL     1      -5.116   3.632  -0.479  1.00  0.00           C  
HETATM   38  C21 UNL     1      -4.885   4.819  -1.309  1.00  0.00           C  
HETATM   39  O10 UNL     1      -4.065   4.803  -2.243  1.00  0.00           O  
HETATM   40  O11 UNL     1      -5.591   5.980  -1.051  1.00  0.00           O  
HETATM   41  C22 UNL     1      -6.901  -0.587   1.089  1.00  0.00           C  
HETATM   42  O12 UNL     1      -5.854  -0.896   1.698  1.00  0.00           O  
HETATM   43  O13 UNL     1      -7.811   0.286   1.708  1.00  0.00           O  
HETATM   44  H1  UNL     1      -8.891  -1.416  -1.305  1.00  0.00           H  
HETATM   45  H2  UNL     1      -8.406   0.212  -1.125  1.00  0.00           H  
HETATM   46  H3  UNL     1      -7.123  -2.247  -0.231  1.00  0.00           H  
HETATM   47  H4  UNL     1      -6.350   0.515  -1.303  1.00  0.00           H  
HETATM   48  H5  UNL     1      -6.496  -0.963  -2.284  1.00  0.00           H  
HETATM   49  H6  UNL     1      -4.463  -0.436  -0.038  1.00  0.00           H  
HETATM   50  H7  UNL     1      -4.594  -2.013  -0.859  1.00  0.00           H  
HETATM   51  H8  UNL     1      -4.538  -1.643  -3.687  1.00  0.00           H  
HETATM   52  H9  UNL     1      -2.529   0.072   0.141  1.00  0.00           H  
HETATM   53  H10 UNL     1      -1.097   2.153  -1.529  1.00  0.00           H  
HETATM   54  H11 UNL     1      -0.539   0.488  -1.155  1.00  0.00           H  
HETATM   55  H12 UNL     1       0.076   1.153   2.958  1.00  0.00           H  
HETATM   56  H13 UNL     1      -1.298   0.259   2.203  1.00  0.00           H  
HETATM   57  H14 UNL     1       2.065  -2.558   0.045  1.00  0.00           H  
HETATM   58  H15 UNL     1       3.042  -1.675  -1.144  1.00  0.00           H  
HETATM   59  H16 UNL     1       3.292  -1.676   1.925  1.00  0.00           H  
HETATM   60  H17 UNL     1       5.997  -2.035  -1.013  1.00  0.00           H  
HETATM   61  H18 UNL     1       7.707   0.466  -0.112  1.00  0.00           H  
HETATM   62  H19 UNL     1       7.145   0.697   1.572  1.00  0.00           H  
HETATM   63  H20 UNL     1       5.483   2.320   0.935  1.00  0.00           H  
HETATM   64  H21 UNL     1       7.103   2.694   0.367  1.00  0.00           H  
HETATM   65  H22 UNL     1       6.621   2.249  -1.953  1.00  0.00           H  
HETATM   66  H23 UNL     1       5.678   4.192  -0.471  1.00  0.00           H  
HETATM   67  H24 UNL     1       5.567   4.125  -2.151  1.00  0.00           H  
HETATM   68  H25 UNL     1       3.064   2.585  -2.411  1.00  0.00           H  
HETATM   69  H26 UNL     1       6.255  -3.959   1.406  1.00  0.00           H  
HETATM   70  H27 UNL     1       4.405  -5.731  -1.013  1.00  0.00           H  
HETATM   71  H28 UNL     1       5.896  -5.086  -0.246  1.00  0.00           H  
HETATM   72  H29 UNL     1       2.737  -5.619   2.091  1.00  0.00           H  
HETATM   73  H30 UNL     1      -2.803   3.648   1.055  1.00  0.00           H  
HETATM   74  H31 UNL     1      -6.182   3.346  -0.575  1.00  0.00           H  
HETATM   75  H32 UNL     1      -4.957   3.856   0.608  1.00  0.00           H  
HETATM   76  H33 UNL     1      -6.355   5.997  -0.402  1.00  0.00           H  
HETATM   77  H34 UNL     1      -8.234  -0.062   2.583  1.00  0.00           H  
CONECT    1    2   44   45
CONECT    2    3   41   46
CONECT    3    4   47   48
CONECT    4    5   49   50
CONECT    5    6    7    7
CONECT    6   51
CONECT    7    8
CONECT    8    9   34   52
CONECT    9   10   53   54
CONECT   10   11
CONECT   11   12   55   56
CONECT   12   13   13   14
CONECT   14   15
CONECT   15   16   57   58
CONECT   16   17   27   59
CONECT   17   18   18
CONECT   18   19   20
CONECT   19   60
CONECT   20   21   61   62
CONECT   21   22   63   64
CONECT   22   23   24   65
CONECT   23   66   67
CONECT   24   25   25   26
CONECT   26   68
CONECT   27   28   29   29
CONECT   28   69
CONECT   29   30
CONECT   30   31   70   71
CONECT   31   32   32   33
CONECT   33   72
CONECT   34   35   36   36
CONECT   35   73
CONECT   36   37
CONECT   37   38   74   75
CONECT   38   39   39   40
CONECT   40   76
CONECT   41   42   42   43
CONECT   43   77
END

HMDB0060343
     RDKit          3D
2-(S-Glutathionyl)acetyl glutathione
 77 76  0  0  0  0  0  0  0  0999 V2000
   -8.5130   -0.7040   -0.6577 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1741   -1.1243   -0.2478 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2066   -0.5977   -1.2589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7665   -0.9385   -0.9996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9477   -0.3696   -2.0970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2302   -0.7200   -3.3975 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9980    0.4275   -1.8627 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5501    0.9093   -0.5841 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0920    1.3575   -0.7812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4117    1.9920    0.7864 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2886    0.6805    2.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6971   -0.3563    1.6332 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8757   -1.2984    2.3737 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6057   -0.2327    0.1215 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7254   -1.6508   -0.0996 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8203   -1.6856    0.9149 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6948   -0.5630    0.9339 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8953   -0.5276    0.4514 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3690   -1.6922   -0.1404 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7719    0.6295    0.4938 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2472    1.9620    0.1648 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7879    2.2589   -1.2094 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2960    3.6637   -1.2794 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6632    1.4315   -1.6410 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8109    0.2278   -1.9837 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3551    1.9337   -1.6977 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4995   -3.0051    0.8474 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5274   -3.3320    1.7174 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1502   -3.8842   -0.0247 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7768   -5.1658   -0.1244 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5278   -6.0282    1.0476 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0246   -7.1744    1.0816 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7590   -5.6062    2.1131 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3479    2.0588   -0.1277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1036    2.6707    1.0800 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3042    2.5082   -0.8788 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1161    3.6321   -0.4789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8853    4.8192   -1.3087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0646    4.8033   -2.2428 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5914    5.9796   -1.0509 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9008   -0.5869    1.0886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8542   -0.8963    1.6979 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8114    0.2863    1.7084 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8914   -1.4164   -1.3047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4057    0.2116   -1.1248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1230   -2.2470   -0.2310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3502    0.5150   -1.3033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4961   -0.9626   -2.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4627   -0.4364   -0.0384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5945   -2.0130   -0.8592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5376   -1.6434   -3.6870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5287    0.0719    0.1414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0972    2.1527   -1.5293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5390    0.4877   -1.1554 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0759    1.1530    2.9579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2976    0.2591    2.2033 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0645   -2.5576    0.0453 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0424   -1.6750   -1.1445 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2922   -1.6763    1.9246 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9969   -2.0346   -1.0131 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7070    0.4659   -0.1118 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1450    0.6969    1.5716 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4830    2.3200    0.9347 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1033    2.6937    0.3672 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6213    2.2489   -1.9527 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6780    4.1924   -0.4715 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5674    4.1252   -2.1512 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0639    2.5853   -2.4108 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2547   -3.9587    1.4057 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4050   -5.7314   -1.0129 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8955   -5.0857   -0.2465 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7367   -5.6195    2.0910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8030    3.6483    1.0552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1823    3.3464   -0.5750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9572    3.8556    0.6082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3549    5.9973   -0.4022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2342   -0.0615    2.5834 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  2  3
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  3
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 24 26  1  0
 16 27  1  0
 27 28  1  0
 27 29  2  3
 29 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
  8 34  1  0
 34 35  1  0
 34 36  2  3
 36 37  1  0
 37 38  1  0
 38 39  2  0
 38 40  1  0
  2 41  1  0
 41 42  2  0
 41 43  1  0
  1 44  1  0
  1 45  1  0
  2 46  1  1
  3 47  1  0
  3 48  1  0
  4 49  1  0
  4 50  1  0
  6 51  1  0
  8 52  1  1
  9 53  1  0
  9 54  1  0
 11 55  1  0
 11 56  1  0
 15 57  1  0
 15 58  1  0
 16 59  1  1
 19 60  1  0
 20 61  1  0
 20 62  1  0
 21 63  1  0
 21 64  1  0
 22 65  1  6
 23 66  1  0
 23 67  1  0
 26 68  1  0
 28 69  1  0
 30 70  1  0
 30 71  1  0
 33 72  1  0
 35 73  1  0
 37 74  1  0
 37 75  1  0
 40 76  1  0
 43 77  1  0
M  END

Synonyms

Not Available

Molecular Formula

C₂₂H₃₄N₆O₁₃S₂

Average Mass

654.668

Monoisotopic Mass

654.162526584

IUPAC Name

(2S)-2-amino-4-{[(1R)-2-[(2-{[(2R)-2-{[(4S)-4-amino-4-carboxy-1-hydroxybutylidene]amino}-2-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl]sulfanyl}acetyl)sulfanyl]-1-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl]-C-hydroxycarbonimidoyl}butanoic acid

Traditional Name

(2S)-2-amino-4-{[(1R)-2-[(2-{[(2R)-2-{[(4S)-4-amino-4-carboxy-1-hydroxybutylidene]amino}-2-(carboxymethyl-C-hydroxycarbonimidoyl)ethyl]sulfanyl}acetyl)sulfanyl]-1-(carboxymethyl-C-hydroxycarbonimidoyl)ethyl]-C-hydroxycarbonimidoyl}butanoic acid

CAS Registry Number

Not Available

SMILES

[H][C@](N)(CCC(O)=N[C@@]([H])(CSCC(=O)SC[C@]([H])(N=C(O)CC[C@]([H])(N)C(O)=O)C(O)=NCC(O)=O)C(O)=NCC(O)=O)C(O)=O

InChI Identifier

InChI=1S/C22H34N6O13S2/c23-10(21(38)39)1-3-14(29)27-12(19(36)25-5-16(31)32)7-42-9-18(35)43-8-13(20(37)26-6-17(33)34)28-15(30)4-2-11(24)22(40)41/h10-13H,1-9,23-24H2,(H,25,36)(H,26,37)(H,27,29)(H,28,30)(H,31,32)(H,33,34)(H,38,39)(H,40,41)/t10-,11-,12-,13-/m0/s1

InChI Key

QEJUVDVAWJBQIG-CYDGBPFRSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Oligopeptides

Alternative Parents

Substituents

Alpha-oligopeptide
Gamma-glutamyl alpha peptide
S-acylglutathione
Glutamine or derivatives
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Tetracarboxylic acid or derivatives
Alpha-amino acid amide
Cysteine or derivatives
Alpha-amino acid
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
L-alpha-amino acid
Fatty amide
N-acyl-amine
Fatty acyl
Thiocarboxylic acid ester
Carbothioic s-ester
Secondary carboxylic acid amide
Amino acid or derivatives
Carboxamide group
Amino acid
Thiocarboxylic acid or derivatives
Sulfenyl compound
Dialkylthioether
Thioether
Carboxylic acid
Primary amine
Primary aliphatic amine
Organic nitrogen compound
Hydrocarbon derivative
Organic oxygen compound
Carbonyl group
Organonitrogen compound
Amine
Organic oxide
Organopnictogen compound
Organooxygen compound
Organosulfur compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

peptide (CHEBI:34254 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.095 g/L	ALOGPS
logP	-3.2	ALOGPS
logP	-2.2	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	2.99	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	348.67 Å²	ChemAxon
Rotatable Bond Count	23	ChemAxon
Refractivity	148.02 m³·mol⁻¹	ChemAxon
Polarizability	63.02 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-1002079000-825c10f889bf9313d8c3	2017-09-20	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-17	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-17	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-17	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-17	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-17	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-17	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-17	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-17	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-10-17	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_10) - 70eV, Positive	Not Available	2021-10-17	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-17	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-17	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-17	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-17	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-17	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-17	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-17	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-17	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-17	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-17	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-17	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-17	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-17	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-17	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-3021198000-2833c46038b4903dcaeb	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-9001261000-4d633b582f60af37eb94	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00di-9120120000-1ac1bb8421c5210b9029	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4r-0029017000-f8fad5a86ade04ae6a38	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4r-0269002000-0a762d4000e13c7792d1	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0005-3944010000-e5675376f58fb375ab75	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a6r-0001098000-5c1522aa05b12182db09	2021-10-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-05fr-1102692000-d88e8eabef02fc150551	2021-10-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0019-9410321000-c1eb47abde448518d437	2021-10-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-2000039000-d84cba944edf44af3728	2021-10-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00dl-4940053000-ed324e06bb37c494dfcc	2021-10-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0007-8902020000-ad1acd025cb0e5e857d7	2021-10-12	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-24	View Spectrum

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
MMDBp0192428	Glutathione S-transferase Mu 2	Enzyme	P28161	Homo sapiens
MMDBp0192431	Glutathione S-transferase Mu 1	Enzyme	P09488	Homo sapiens
MMDBp0192433	Glutathione S-transferase kappa 1	Enzyme	Q9Y2Q3	Homo sapiens
MMDBp0192434	Microsomal glutathione S-transferase 3	Enzyme	O14880	Homo sapiens
MMDBp0192435	Glutathione S-transferase Mu 3	Enzyme	P21266	Homo sapiens
MMDBp0192436	Glutathione S-transferase A1	Enzyme	P08263	Homo sapiens
MMDBp0192438	Microsomal glutathione S-transferase 1	Enzyme	P10620	Homo sapiens
MMDBp0192439	Glutathione S-transferase Mu 4	Enzyme	Q03013	Homo sapiens
MMDBp0192440	Glutathione S-transferase Mu 5	Enzyme	P46439	Homo sapiens
MMDBp0192441	Microsomal glutathione S-transferase 2	Enzyme	Q99735	Homo sapiens
MMDBp0192442	Glutathione S-transferase omega-1	Enzyme	P78417	Homo sapiens
MMDBp0192443	Glutathione S-transferase A5	Enzyme	Q7RTV2	Homo sapiens
MMDBp0192444	Glutathione S-transferase A2	Enzyme	P09210	Homo sapiens
MMDBp0192446	Glutathione S-transferase A3	Enzyme	Q16772	Homo sapiens
MMDBp0192447	Glutathione S-transferase A4	Enzyme	O15217	Homo sapiens
MMDBp0192451	Glutathione S-transferase omega-2	Enzyme	Q9H4Y5	Homo sapiens
MMDBp0192452	Glutathione S-transferase theta-1	Unknown	P30711	Homo sapiens
MMDBp0192454	Glutathione S-transferase P	Enzyme	P09211	Homo sapiens
MMDBp0196825	Glutathione S-transferase theta-2B	Unknown	P0CG30

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference
MMDBr0010544	Glutathione	2-(S-Glutathionyl)acetyl glutathione	glutathione S-transferase alpha 1		VMH; KEGG	30371894
MMDBr0010546	2-(S-Glutathionyl)acetyl glutathione	Glutathione	Not Available		VMH; KEGG	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	1	Human ; Human feces; Human feces; pleural fluid plaque; bal; Human stool	Unknown

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference
Human Feces	Detected but not Quantified									HMDB

External Links

HMDB ID

HMDB0060343

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

10128367

KEGG Compound ID

C14863

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11954072

PDB ID

Not Available

ChEBI ID

34254

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Magrane M: UniProt Knowledgebase: a hub of integrated protein data. Database (Oxford). 2011 Mar 29;2011:bar009. doi: 10.1093/database/bar009. Print 2011. [PubMed:21447597 ]

Showing metabocard for 2-(S-Glutathionyl)acetyl glutathione (MMDBc0029969)

MOL for #<Metabolite:0x00007feca09b4508>

3D MOL for #<Metabolite:0x00007feca09b4508>

3D SDF for #<Metabolite:0x00007feca09b4508>

3D-SDF for #<Metabolite:0x00007feca09b4508>

PDB for #<Metabolite:0x00007feca09b4508>

3D PDB for #<Metabolite:0x00007feca09b4508>

SMILES for #<Metabolite:0x00007feca09b4508>

INCHI for #<Metabolite:0x00007feca09b4508>

Structure for #<Metabolite:0x00007feca09b4508>

3D Structure for #<Metabolite:0x00007feca09b4508>