Showing metabocard for Selenodiglutathione (MMDBc0031635)

Plant
Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-18 01:42:20 UTC
Update Date2022-08-31 18:22:43 UTC
Metabolite IDMMDBc0031635
Metabolite Identification
Common NameSelenodiglutathione
DescriptionSelenodiglutathione is a member of the chemical class known as 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. Selenium compounds like selenite (SeO3(2-) may form a covalent adduct with glutathione (GSH) in the form of selenodiglutathione (GS-Se-SG), which is assumed to be important in the metabolism of selenium. GS-Se-SG to be a very efficient oxidant of reduced thioredoxin from E. coli [PMID:1569062 ]
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f1240e8f1d0>

 
  Mrv0541 07251213592D          
 
 41 40  0  0  1  0            999 V2000
   12.9252   -8.1567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6363   -8.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3474   -8.1567    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   16.5643   -8.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2754   -8.1567    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.9865   -8.5750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   16.5643   -9.4116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   17.6937  -10.5409    0.0000 Se  0  0  0  0  0  0  0  0  0  0  0  0
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 38 40  1  0  0  0  0
 38 41  2  0  0  0  0
 22 21  1  0  0  0  0
M  END
Download

3D MOL for #<Metabolite:0x00007f1240e8f1d0>

HMDB0304484
     RDKit          3D
selenodiglutathione
 73 72  0  0  0  0  0  0  0  0999 V2000
   -3.3864    0.9651   -2.8421 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6384    1.6298   -2.8021 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2412    1.8588   -1.4780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5239    0.6152   -0.7148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3017   -0.0981   -0.3372 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9973   -1.9731    2.0885 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3804   -1.5367   -1.1664 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5749   -0.6772   -1.3713 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3764    0.7281   -1.4273 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3249   -1.1402   -2.5829 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6793   -0.2812   -3.4104 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0481    2.6073    2.5231 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1726    2.1834    2.8641 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6881    3.9398    2.8372 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6221    4.7982    3.5476 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0556    6.1346    3.7752 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7902    7.1033    4.4296 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2416   -3.5218    0.2342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3861   -4.0006   -0.1215 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2554   -0.8722   -0.4965 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0632   -3.0008   -2.0129 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7540    4.3227    2.5659 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5831   -8.0023   -1.1300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9462    4.3291   -3.8892 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for #<Metabolite:0x00007f1240e8f1d0>

 
  Mrv0541 07251213592D          
 
 41 40  0  0  1  0            999 V2000
   12.9252   -8.1567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6363   -8.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3474   -8.1567    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.1003   -8.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8114   -8.1567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5643   -8.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2754   -8.1567    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.9865   -8.5750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   19.4506   -8.5750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.1617   -8.1567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9146   -8.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6257   -8.1567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6363   -9.4116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5643   -9.4116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3474   -7.3201    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   18.7395   -7.3201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   17.2754   -9.8299    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.6937  -10.5409    0.0000 Se  0  0  0  0  0  0  0  0  0  0  0  0
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   18.0284  -12.5487    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   19.4506  -12.5487    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.1617  -12.9252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.7395  -13.8036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.5838  -12.9252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.8728  -11.6703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5643  -12.5487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8533  -12.9670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5643  -11.6703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1422  -12.5487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4311  -12.9670    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.7200  -12.5487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4311  -13.8036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0089  -12.9252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7200  -11.6703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  2 14  2  0  0  0  0
  6 15  2  0  0  0  0
  3 16  1  0  0  0  0
  8 17  1  6  0  0  0
  9 18  2  0  0  0  0
 12 19  2  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
 24 23  1  1  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 25 30  2  0  0  0  0
 29 31  1  0  0  0  0
 29 32  2  0  0  0  0
 26 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  6  0  0  0
 37 39  1  0  0  0  0
 38 40  1  0  0  0  0
 38 41  2  0  0  0  0
 22 21  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0031635

> <DATABASE_NAME>
MIME

> <SMILES>
N[C@@H](CCC(=O)N[C@@H](CS[Se]SC[C@H](NC(=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/C20H32N6O12S2Se/c21-9(19(35)36)1-3-13(27)25-11(17(33)23-5-15(29)30)7-39-41-40-8-12(18(34)24-6-16(31)32)26-14(28)4-2-10(22)20(37)38/h9-12H,1-8,21-22H2,(H,23,33)(H,24,34)(H,25,27)(H,26,28)(H,29,30)(H,31,32)(H,35,36)(H,37,38)/t9-,10-,11-,12-/m0/s1

> <INCHI_KEY>
GJEZZQVPWMCGSB-BJDJZHNGSA-N

> <FORMULA>
C20H32N6O12S2Se

> <MOLECULAR_WEIGHT>
691.59

> <EXACT_MASS>
692.068483726

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
59.37507414290559

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-4-{[(1R)-2-[({[(2R)-2-[(4S)-4-amino-4-carboxybutanamido]-2-[(carboxymethyl)carbamoyl]ethyl]sulfanyl}selanyl)sulfanyl]-1-[(carboxymethyl)carbamoyl]ethyl]carbamoyl}butanoic acid

> <ALOGPS_LOGP>
-3.47

> <JCHEM_LOGP>
-10.929951401130888

> <ALOGPS_LOGS>
-2.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
1.5314635460915405

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.9446722200258204

> <JCHEM_PKA_STRONGEST_BASIC>
9.613010299146696

> <JCHEM_POLAR_SURFACE_AREA>
317.64

> <JCHEM_REFRACTIVITY>
149.76930000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.23e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-4-{[(1R)-2-[({[(2R)-2-[(4S)-4-amino-4-carboxybutanamido]-2-(carboxymethylcarbamoyl)ethyl]sulfanyl}selanyl)sulfanyl]-1-(carboxymethylcarbamoyl)ethyl]carbamoyl}butanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for #<Metabolite:0x00007f1240e8f1d0>

HMDB0304484
     RDKit          3D
selenodiglutathione
 73 72  0  0  0  0  0  0  0  0999 V2000
   -3.3864    0.9651   -2.8421 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6384    1.6298   -2.8021 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2412    1.8588   -1.4780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5239    0.6152   -0.7148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3017   -0.0981   -0.3372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1826    0.4272   -0.4617 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3932   -1.4278    0.1889 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1358   -2.0832    0.5450 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9973   -1.9731    2.0885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4460   -2.7538    2.5492 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2259   -1.5003    1.6718 Se  0  0  0  0  0  2  0  0  0  0  0  0
   -0.4400    0.6411    1.7191 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7731    1.6504    2.5795 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0371    1.7645    1.7849 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6129    0.4637    1.5706 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0938    0.0857    0.2659 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9653    0.9499   -0.6478 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6852   -1.2408    0.1056 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3804   -1.5367   -1.1664 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5749   -0.6772   -1.3713 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3764    0.7281   -1.4273 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3249   -1.1402   -2.5829 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6793   -0.2812   -3.4104 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6003   -2.4850   -2.7512 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0481    2.6073    2.5231 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1726    2.1834    2.8641 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6881    3.9398    2.8372 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6221    4.7982    3.5476 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0556    6.1346    3.7752 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9057    6.3978    3.3752 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7902    7.1033    4.4296 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2416   -3.5218    0.2342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3861   -4.0006   -0.1215 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1814   -4.4503    0.2861 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4051   -5.8526   -0.0236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9149   -6.0705   -1.3927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1209   -5.1410   -2.1877 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1785   -7.3825   -1.8197 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5305    2.9773   -3.4686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5577    3.6712   -3.5472 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3216    3.3754   -3.9506 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5540    1.6120   -2.8369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2680    0.3770   -3.7094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3529    0.9933   -3.4335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1521    2.5095   -1.5145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4939    2.4425   -0.8417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1075    0.8754    0.2335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2074   -0.0648   -1.3194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2686   -1.9314    0.3223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2845   -1.5632    0.1487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8342   -2.5210    2.5673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9786   -0.8977    2.3600 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0481    1.1207    3.5350 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3671    2.6600    2.8455 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9033    2.2915    0.8049 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6816   -0.2041    2.3584 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4395   -1.3611    0.9299 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8847   -2.0144    0.3154 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6819   -1.4993   -2.0404 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7463   -2.5990   -1.1244 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2554   -0.8722   -0.4965 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0192    1.1268   -2.1750 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6900    1.2182   -0.5333 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0632   -3.0008   -2.0129 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7540    4.3227    2.5659 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5004    4.9087    2.8826 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9841    4.3008    4.4700 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7489    6.9248    4.6952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2070   -4.1283    0.5375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1536   -6.2791    0.6873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4631   -6.4255    0.1192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5831   -8.0023   -1.1300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9462    4.3291   -3.8892 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  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 22 24  1  0
 14 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
  8 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
  2 39  1  0
 39 40  2  0
 39 41  1  0
  1 42  1  0
  1 43  1  0
  2 44  1  6
  3 45  1  0
  3 46  1  0
  4 47  1  0
  4 48  1  0
  7 49  1  0
  8 50  1  6
  9 51  1  0
  9 52  1  0
 13 53  1  0
 13 54  1  0
 14 55  1  6
 15 56  1  0
 18 57  1  0
 18 58  1  0
 19 59  1  0
 19 60  1  0
 20 61  1  1
 21 62  1  0
 21 63  1  0
 24 64  1  0
 27 65  1  0
 28 66  1  0
 28 67  1  0
 31 68  1  0
 34 69  1  0
 35 70  1  0
 35 71  1  0
 38 72  1  0
 41 73  1  0
M  END
Download

PDB for #<Metabolite:0x00007f1240e8f1d0>

HEADER    PROTEIN                                 25-JUL-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-JUL-12         0                                  
HETATM    1  O   UNK     0      24.127 -15.226   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      25.454 -16.007   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      26.782 -15.226   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      28.187 -16.007   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      29.515 -15.226   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      30.920 -16.007   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0      32.247 -15.226   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      33.575 -16.007   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      34.980 -15.226   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      36.308 -16.007   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      37.635 -15.226   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      39.041 -16.007   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      40.368 -15.226   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      25.454 -17.568   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      30.920 -17.568   0.000  0.00  0.00           O+0
HETATM   16  N   UNK     0      26.782 -13.664   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0      33.575 -17.568   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      34.980 -13.664   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      39.041 -17.568   0.000  0.00  0.00           O+0
HETATM   20  S   UNK     0      32.247 -18.349   0.000  0.00  0.00           S+0
HETATM   21 Se   UNK     0      33.028 -19.676   0.000  0.00  0.00          Se+0
HETATM   22  S   UNK     0      32.247 -21.004   0.000  0.00  0.00           S+0
HETATM   23  C   UNK     0      33.653 -21.863   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      33.653 -23.424   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      34.980 -24.127   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0      32.247 -24.205   0.000  0.00  0.00           N+0
HETATM   27  N   UNK     0      36.308 -23.424   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0      37.635 -24.127   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      38.962 -23.424   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      34.980 -25.767   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      40.290 -24.127   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      38.962 -21.785   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      30.920 -23.424   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      29.593 -24.205   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      30.920 -21.785   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      28.265 -23.424   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      26.938 -24.205   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      25.611 -23.424   0.000  0.00  0.00           C+0
HETATM   39  N   UNK     0      26.938 -25.767   0.000  0.00  0.00           N+0
HETATM   40  O   UNK     0      24.283 -24.127   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      25.611 -21.785   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   14                                                  
CONECT    3    2    4   16                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   15                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   17                                                  
CONECT    9    8   10   18                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   19                                                  
CONECT   13   12                                                            
CONECT   14    2                                                            
CONECT   15    6                                                            
CONECT   16    3                                                            
CONECT   17    8   20                                                       
CONECT   18    9                                                            
CONECT   19   12                                                            
CONECT   20   17   21                                                       
CONECT   21   20   22                                                       
CONECT   22   23   21                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24   27   30                                                  
CONECT   26   24   33                                                       
CONECT   27   25   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   31   32                                                  
CONECT   30   25                                                            
CONECT   31   29                                                            
CONECT   32   29                                                            
CONECT   33   26   34   35                                                  
CONECT   34   33   36                                                       
CONECT   35   33                                                            
CONECT   36   34   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37   40   41                                                  
CONECT   39   37                                                            
CONECT   40   38                                                            
CONECT   41   38                                                            
MASTER        0    0    0    0    0    0    0    0   41    0   80    0
END
Download

3D PDB for #<Metabolite:0x00007f1240e8f1d0>

COMPND    HMDB0304484
HETATM    1  N1  UNL     1      -3.386   0.965  -2.842  1.00  0.00           N  
HETATM    2  C1  UNL     1      -4.638   1.630  -2.802  1.00  0.00           C  
HETATM    3  C2  UNL     1      -5.241   1.859  -1.478  1.00  0.00           C  
HETATM    4  C3  UNL     1      -5.524   0.615  -0.715  1.00  0.00           C  
HETATM    5  C4  UNL     1      -4.302  -0.098  -0.337  1.00  0.00           C  
HETATM    6  O1  UNL     1      -3.183   0.427  -0.462  1.00  0.00           O  
HETATM    7  N2  UNL     1      -4.393  -1.428   0.189  1.00  0.00           N  
HETATM    8  C5  UNL     1      -3.136  -2.083   0.545  1.00  0.00           C  
HETATM    9  C6  UNL     1      -2.997  -1.973   2.089  1.00  0.00           C  
HETATM   10  S1  UNL     1      -1.446  -2.754   2.549  1.00  0.00           S  
HETATM   11 SE1  UNL     1       0.226  -1.500   1.672  1.00  0.00          SE  
HETATM   12  S2  UNL     1      -0.440   0.641   1.719  1.00  0.00           S  
HETATM   13  C7  UNL     1       0.773   1.650   2.579  1.00  0.00           C  
HETATM   14  C8  UNL     1       2.037   1.764   1.785  1.00  0.00           C  
HETATM   15  N3  UNL     1       2.613   0.464   1.571  1.00  0.00           N  
HETATM   16  C9  UNL     1       3.094   0.086   0.266  1.00  0.00           C  
HETATM   17  O2  UNL     1       2.965   0.950  -0.648  1.00  0.00           O  
HETATM   18  C10 UNL     1       3.685  -1.241   0.106  1.00  0.00           C  
HETATM   19  C11 UNL     1       4.380  -1.537  -1.166  1.00  0.00           C  
HETATM   20  C12 UNL     1       5.575  -0.677  -1.371  1.00  0.00           C  
HETATM   21  N4  UNL     1       5.376   0.728  -1.427  1.00  0.00           N  
HETATM   22  C13 UNL     1       6.325  -1.140  -2.583  1.00  0.00           C  
HETATM   23  O3  UNL     1       6.679  -0.281  -3.410  1.00  0.00           O  
HETATM   24  O4  UNL     1       6.600  -2.485  -2.751  1.00  0.00           O  
HETATM   25  C14 UNL     1       3.048   2.607   2.523  1.00  0.00           C  
HETATM   26  O5  UNL     1       4.173   2.183   2.864  1.00  0.00           O  
HETATM   27  N5  UNL     1       2.688   3.940   2.837  1.00  0.00           N  
HETATM   28  C15 UNL     1       3.622   4.798   3.548  1.00  0.00           C  
HETATM   29  C16 UNL     1       3.056   6.135   3.775  1.00  0.00           C  
HETATM   30  O6  UNL     1       1.906   6.398   3.375  1.00  0.00           O  
HETATM   31  O7  UNL     1       3.790   7.103   4.430  1.00  0.00           O  
HETATM   32  C17 UNL     1      -3.242  -3.522   0.234  1.00  0.00           C  
HETATM   33  O8  UNL     1      -4.386  -4.001  -0.121  1.00  0.00           O  
HETATM   34  N6  UNL     1      -2.181  -4.450   0.286  1.00  0.00           N  
HETATM   35  C18 UNL     1      -2.405  -5.853  -0.024  1.00  0.00           C  
HETATM   36  C19 UNL     1      -2.915  -6.071  -1.393  1.00  0.00           C  
HETATM   37  O9  UNL     1      -3.121  -5.141  -2.188  1.00  0.00           O  
HETATM   38  O10 UNL     1      -3.178  -7.382  -1.820  1.00  0.00           O  
HETATM   39  C20 UNL     1      -4.530   2.977  -3.469  1.00  0.00           C  
HETATM   40  O11 UNL     1      -5.558   3.671  -3.547  1.00  0.00           O  
HETATM   41  O12 UNL     1      -3.322   3.375  -3.951  1.00  0.00           O  
HETATM   42  H1  UNL     1      -2.554   1.612  -2.837  1.00  0.00           H  
HETATM   43  H2  UNL     1      -3.268   0.377  -3.709  1.00  0.00           H  
HETATM   44  H3  UNL     1      -5.353   0.993  -3.434  1.00  0.00           H  
HETATM   45  H4  UNL     1      -6.152   2.510  -1.514  1.00  0.00           H  
HETATM   46  H5  UNL     1      -4.494   2.443  -0.842  1.00  0.00           H  
HETATM   47  H6  UNL     1      -6.108   0.875   0.233  1.00  0.00           H  
HETATM   48  H7  UNL     1      -6.207  -0.065  -1.319  1.00  0.00           H  
HETATM   49  H8  UNL     1      -5.269  -1.931   0.322  1.00  0.00           H  
HETATM   50  H9  UNL     1      -2.284  -1.563   0.149  1.00  0.00           H  
HETATM   51  H10 UNL     1      -3.834  -2.521   2.567  1.00  0.00           H  
HETATM   52  H11 UNL     1      -2.979  -0.898   2.360  1.00  0.00           H  
HETATM   53  H12 UNL     1       1.048   1.121   3.535  1.00  0.00           H  
HETATM   54  H13 UNL     1       0.367   2.660   2.845  1.00  0.00           H  
HETATM   55  H14 UNL     1       1.903   2.291   0.805  1.00  0.00           H  
HETATM   56  H15 UNL     1       2.682  -0.204   2.358  1.00  0.00           H  
HETATM   57  H16 UNL     1       4.440  -1.361   0.930  1.00  0.00           H  
HETATM   58  H17 UNL     1       2.885  -2.014   0.315  1.00  0.00           H  
HETATM   59  H18 UNL     1       3.682  -1.499  -2.040  1.00  0.00           H  
HETATM   60  H19 UNL     1       4.746  -2.599  -1.124  1.00  0.00           H  
HETATM   61  H20 UNL     1       6.255  -0.872  -0.496  1.00  0.00           H  
HETATM   62  H21 UNL     1       6.019   1.127  -2.175  1.00  0.00           H  
HETATM   63  H22 UNL     1       5.690   1.218  -0.533  1.00  0.00           H  
HETATM   64  H23 UNL     1       7.063  -3.001  -2.013  1.00  0.00           H  
HETATM   65  H24 UNL     1       1.754   4.323   2.566  1.00  0.00           H  
HETATM   66  H25 UNL     1       4.500   4.909   2.883  1.00  0.00           H  
HETATM   67  H26 UNL     1       3.984   4.301   4.470  1.00  0.00           H  
HETATM   68  H27 UNL     1       4.749   6.925   4.695  1.00  0.00           H  
HETATM   69  H28 UNL     1      -1.207  -4.128   0.537  1.00  0.00           H  
HETATM   70  H29 UNL     1      -3.154  -6.279   0.687  1.00  0.00           H  
HETATM   71  H30 UNL     1      -1.463  -6.425   0.119  1.00  0.00           H  
HETATM   72  H31 UNL     1      -3.583  -8.002  -1.130  1.00  0.00           H  
HETATM   73  H32 UNL     1      -2.946   4.329  -3.889  1.00  0.00           H  
CONECT    1    2   42   43
CONECT    2    3   39   44
CONECT    3    4   45   46
CONECT    4    5   47   48
CONECT    5    6    6    7
CONECT    7    8   49
CONECT    8    9   32   50
CONECT    9   10   51   52
CONECT   10   11
CONECT   11   12
CONECT   12   13
CONECT   13   14   53   54
CONECT   14   15   25   55
CONECT   15   16   56
CONECT   16   17   17   18
CONECT   18   19   57   58
CONECT   19   20   59   60
CONECT   20   21   22   61
CONECT   21   62   63
CONECT   22   23   23   24
CONECT   24   64
CONECT   25   26   26   27
CONECT   27   28   65
CONECT   28   29   66   67
CONECT   29   30   30   31
CONECT   31   68
CONECT   32   33   33   34
CONECT   34   35   69
CONECT   35   36   70   71
CONECT   36   37   37   38
CONECT   38   72
CONECT   39   40   40   41
CONECT   41   73
END
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SMILES for #<Metabolite:0x00007f1240e8f1d0>

N[C@@H](CCC(=O)N[C@@H](CS[Se]SC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O)C(=O)NCC(O)=O)C(O)=O
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INCHI for #<Metabolite:0x00007f1240e8f1d0>

InChI=1S/C20H32N6O12S2Se/c21-9(19(35)36)1-3-13(27)25-11(17(33)23-5-15(29)30)7-39-41-40-8-12(18(34)24-6-16(31)32)26-14(28)4-2-10(22)20(37)38/h9-12H,1-8,21-22H2,(H,23,33)(H,24,34)(H,25,27)(H,26,28)(H,29,30)(H,31,32)(H,35,36)(H,37,38)/t9-,10-,11-,12-/m0/s1
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Synonyms
ValueSource
GS-Se-SGChEBI
GSSeSGChEBI
N,N'-((selenodithio)bis(1-((carboxymethyl)carbamoyl)ethylene))di-L-glutamineChEBI
N,N'-[(selenodithio)bis{1-[(carboxymethyl)carbamoyl]ethylene}]di-L-glutamineChEBI
Molecular FormulaC20H32N6O12S2Se
Average Mass691.59
Monoisotopic Mass692.068483726
IUPAC Name(2S)-2-amino-4-{[(1R)-2-[({[(2R)-2-[(4S)-4-amino-4-carboxybutanamido]-2-[(carboxymethyl)carbamoyl]ethyl]sulfanyl}selanyl)sulfanyl]-1-[(carboxymethyl)carbamoyl]ethyl]carbamoyl}butanoic acid
Traditional Name(2S)-2-amino-4-{[(1R)-2-[({[(2R)-2-[(4S)-4-amino-4-carboxybutanamido]-2-(carboxymethylcarbamoyl)ethyl]sulfanyl}selanyl)sulfanyl]-1-(carboxymethylcarbamoyl)ethyl]carbamoyl}butanoic acid
CAS Registry Number33944-90-0
SMILES
N[C@@H](CCC(=O)N[C@@H](CS[Se]SC[C@H](NC(=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/C20H32N6O12S2Se/c21-9(19(35)36)1-3-13(27)25-11(17(33)23-5-15(29)30)7-39-41-40-8-12(18(34)24-6-16(31)32)26-14(28)4-2-10(22)20(37)38/h9-12H,1-8,21-22H2,(H,23,33)(H,24,34)(H,25,27)(H,26,28)(H,29,30)(H,31,32)(H,35,36)(H,37,38)/t9-,10-,11-,12-/m0/s1
InChI KeyGJEZZQVPWMCGSB-BJDJZHNGSA-N