Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (19) Show 19 proteins XML

Show more...Show more...Show more...

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-05-17 00:50:44 UTC

Update Date

2022-03-07 03:17:42 UTC

HMDB ID

HMDB0060302

Secondary Accession Numbers

HMDB60302

Metabolite Identification

Common Name

(1S)-Hydroxy-(2S)-glutathionyl-1,2-dihydronaphthalene

Description

(1S)-Hydroxy-(2S)-glutathionyl-1,2-dihydronaphthalene belongs to the class of organic compounds known as naphthalenes. Naphthalenes are compounds containing a naphthalene moiety, which consists of two fused benzene rings (1S)-Hydroxy-(2S)-glutathionyl-1,2-dihydronaphthalene is a very strong basic compound (based on its pKa) (1S)-Hydroxy-(2S)-glutathionyl-1,2-dihydronaphthalene exists in all living organisms, ranging from bacteria to humans. 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.

Structure

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

  Mrv0541 08131209212D          

 35 36  0  0  0  0            999 V2000
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  7  5  2  0  0  0  0
  8  6  1  0  0  0  0
 11  3  2  0  0  0  0
 11  5  1  0  0  0  0
 12  4  2  0  0  0  0
 12 11  1  0  0  0  0
 13  6  1  0  0  0  0
 14 10  1  0  0  0  0
 15  7  1  0  0  0  0
 16  8  1  0  0  0  0
 17  9  1  0  0  0  0
 18 12  1  0  0  0  0
 18 15  1  0  0  0  0
 19 14  1  0  0  0  0
 20 13  1  0  0  0  0
 13 21  1  1  0  0  0
 22  9  1  4  0  0  0
 22 19  2  0  0  0  0
 14 23  1  1  0  0  0
 23 16  2  0  0  0  0
 16 24  1  4  0  0  0
 25 17  2  0  0  0  0
 26 17  1  0  0  0  0
 18 27  1  6  0  0  0
 28 19  1  0  0  0  0
 29 20  2  0  0  0  0
 30 20  1  0  0  0  0
 31 10  1  0  0  0  0
 15 31  1  1  0  0  0
 13 32  1  1  0  0  0
 14 33  1  1  0  0  0
 15 34  1  6  0  0  0
 18 35  1  1  0  0  0
M  END

HMDB0060302
     RDKit          3D
(1S)-Hydroxy-(2S)-glutathionyl-1,2-dihydronaphthalene
 56 57  0  0  0  0  0  0  0  0999 V2000
    7.0741   -1.1124   -0.2927 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1739   -1.3295    0.8104 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7523   -1.2172    0.3298 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5111    0.1731   -0.2503 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1171    0.2244   -0.7002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6790   -0.6594   -1.6691 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2899    1.0729   -0.2151 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9454    1.0917   -0.6774 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1409   -0.1097   -0.2214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5268    0.1023   -0.9093 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5862   -1.3151   -0.4082 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7314   -1.2043    1.0356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8468   -1.1550    1.6834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1203   -1.2091    0.9815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3184   -1.1585    1.7021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4952   -1.2149    1.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4740   -1.3194   -0.3471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3000   -1.3689   -1.0529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0616   -1.3133   -0.3858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8264   -1.3671   -1.1883 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8763   -2.5406   -2.0072 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1881    2.2980   -0.2719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1325    2.4053   -0.6733 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7878    3.1897    0.4326 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1671    4.4032    0.8898 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1950    5.4690   -0.1423 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7120    5.2735   -1.2549 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3681    6.7006    0.1496 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3548   -2.6756    1.3986 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6596   -3.0425    2.3643 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3030   -3.5112    0.8592 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7404   -1.5138   -1.1757 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3964   -0.1268   -0.3649 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3354   -0.5190    1.5501 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6127   -1.9807   -0.4655 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0224   -1.4105    1.1219 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1648    0.3460   -1.1291 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7418    0.9468    0.4854 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8536   -1.6653   -1.6054 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9305    1.0469   -1.8058 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6111   -1.0581   -0.5663 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1127   -0.1627    0.8950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9940   -2.2740   -0.6708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8196   -1.1539    1.6837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8952   -1.0717    2.7753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2541   -1.0758    2.7844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4455   -1.1787    1.5419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4472   -1.3624   -0.8623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2748   -1.4514   -2.1344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8394   -0.5205   -1.9562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9476   -2.7150   -2.3587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7753    3.0900   -0.3258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8980    4.2613    1.1709 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7440    4.7776    1.7623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0856    7.5485   -0.3400 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0235   -4.3569    0.4161 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
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
  8 22  1  0
 22 23  1  0
 22 24  2  3
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
  2 29  1  0
 29 30  2  0
 29 31  1  0
 20 11  1  0
 19 14  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  1
  3 35  1  0
  3 36  1  0
  4 37  1  0
  4 38  1  0
  6 39  1  0
  8 40  1  6
  9 41  1  0
  9 42  1  0
 11 43  1  1
 12 44  1  0
 13 45  1  0
 15 46  1  0
 16 47  1  0
 17 48  1  0
 18 49  1  0
 20 50  1  6
 21 51  1  0
 23 52  1  0
 25 53  1  0
 25 54  1  0
 28 55  1  0
 31 56  1  0
M  END

  Mrv0541 08131209212D          

 35 36  0  0  0  0            999 V2000
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  7  5  2  0  0  0  0
  8  6  1  0  0  0  0
 11  3  2  0  0  0  0
 11  5  1  0  0  0  0
 12  4  2  0  0  0  0
 12 11  1  0  0  0  0
 13  6  1  0  0  0  0
 14 10  1  0  0  0  0
 15  7  1  0  0  0  0
 16  8  1  0  0  0  0
 17  9  1  0  0  0  0
 18 12  1  0  0  0  0
 18 15  1  0  0  0  0
 19 14  1  0  0  0  0
 20 13  1  0  0  0  0
 13 21  1  1  0  0  0
 22  9  1  4  0  0  0
 22 19  2  0  0  0  0
 14 23  1  1  0  0  0
 23 16  2  0  0  0  0
 16 24  1  4  0  0  0
 25 17  2  0  0  0  0
 26 17  1  0  0  0  0
 18 27  1  6  0  0  0
 28 19  1  0  0  0  0
 29 20  2  0  0  0  0
 30 20  1  0  0  0  0
 31 10  1  0  0  0  0
 15 31  1  1  0  0  0
 13 32  1  1  0  0  0
 14 33  1  1  0  0  0
 15 34  1  6  0  0  0
 18 35  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0060302

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@](N)(CCC(O)=N[C@@]([H])(CS[C@@]1([H])C=CC2=CC=CC=C2[C@]1([H])O)C(O)=NCC(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H25N3O7S/c21-13(20(29)30)6-8-16(24)23-14(19(28)22-9-17(25)26)10-31-15-7-5-11-3-1-2-4-12(11)18(15)27/h1-5,7,13-15,18,27H,6,8-10,21H2,(H,22,28)(H,23,24)(H,25,26)(H,29,30)/t13-,14-,15-,18-/m0/s1

> <INCHI_KEY>
HBBDHJOSZGOTBV-XSWJXKHESA-N

> <FORMULA>
C20H25N3O7S

> <MOLECULAR_WEIGHT>
451.493

> <EXACT_MASS>
451.141320859

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
45.86786169379411

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-4-{[(1R)-1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-{[(1S,2S)-1-hydroxy-1,2-dihydronaphthalen-2-yl]sulfanyl}ethyl]-C-hydroxycarbonimidoyl}butanoic acid

> <ALOGPS_LOGP>
-1.59

> <JCHEM_LOGP>
-1.6553662749297318

> <ALOGPS_LOGS>
-3.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.6310477474779166

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.95756558107397

> <JCHEM_PKA_STRONGEST_BASIC>
9.538572683439595

> <JCHEM_POLAR_SURFACE_AREA>
186.02999999999997

> <JCHEM_REFRACTIVITY>
114.10319999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.76e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-4-{[(1R)-1-(carboxymethyl-C-hydroxycarbonimidoyl)-2-{[(1S,2S)-1-hydroxy-1,2-dihydronaphthalen-2-yl]sulfanyl}ethyl]-C-hydroxycarbonimidoyl}butanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0060302
     RDKit          3D
(1S)-Hydroxy-(2S)-glutathionyl-1,2-dihydronaphthalene
 56 57  0  0  0  0  0  0  0  0999 V2000
    7.0741   -1.1124   -0.2927 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1739   -1.3295    0.8104 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7523   -1.2172    0.3298 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5111    0.1731   -0.2503 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1171    0.2244   -0.7002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6790   -0.6594   -1.6691 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2899    1.0729   -0.2151 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9454    1.0917   -0.6774 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1409   -0.1097   -0.2214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5268    0.1023   -0.9093 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5862   -1.3151   -0.4082 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7314   -1.2043    1.0356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8468   -1.1550    1.6834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1203   -1.2091    0.9815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3184   -1.1585    1.7021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4952   -1.2149    1.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4740   -1.3194   -0.3471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3000   -1.3689   -1.0529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0616   -1.3133   -0.3858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8264   -1.3671   -1.1883 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8763   -2.5406   -2.0072 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1881    2.2980   -0.2719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1325    2.4053   -0.6733 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7878    3.1897    0.4326 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1671    4.4032    0.8898 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1950    5.4690   -0.1423 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7120    5.2735   -1.2549 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3681    6.7006    0.1496 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3548   -2.6756    1.3986 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6596   -3.0425    2.3643 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3030   -3.5112    0.8592 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7404   -1.5138   -1.1757 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3964   -0.1268   -0.3649 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3354   -0.5190    1.5501 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6127   -1.9807   -0.4655 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0224   -1.4105    1.1219 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1648    0.3460   -1.1291 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7418    0.9468    0.4854 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8536   -1.6653   -1.6054 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9305    1.0469   -1.8058 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6111   -1.0581   -0.5663 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1127   -0.1627    0.8950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9940   -2.2740   -0.6708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8196   -1.1539    1.6837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8952   -1.0717    2.7753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2541   -1.0758    2.7844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4455   -1.1787    1.5419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4472   -1.3624   -0.8623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2748   -1.4514   -2.1344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8394   -0.5205   -1.9562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9476   -2.7150   -2.3587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7753    3.0900   -0.3258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8980    4.2613    1.1709 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7440    4.7776    1.7623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0856    7.5485   -0.3400 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0235   -4.3569    0.4161 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
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
  8 22  1  0
 22 23  1  0
 22 24  2  3
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
  2 29  1  0
 29 30  2  0
 29 31  1  0
 20 11  1  0
 19 14  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  1
  3 35  1  0
  3 36  1  0
  4 37  1  0
  4 38  1  0
  6 39  1  0
  8 40  1  6
  9 41  1  0
  9 42  1  0
 11 43  1  1
 12 44  1  0
 13 45  1  0
 15 46  1  0
 16 47  1  0
 17 48  1  0
 18 49  1  0
 20 50  1  6
 21 51  1  0
 23 52  1  0
 25 53  1  0
 25 54  1  0
 28 55  1  0
 31 56  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  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   22  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   23  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   24  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+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  S   UNK     0       0.000   0.000   0.000  0.00  0.00           S+0
HETATM   32  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   33  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   34  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   35  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1   11                                                       
CONECT    4    2   12                                                       
CONECT    5    7   11                                                       
CONECT    6    8   13                                                       
CONECT    7    5   15                                                       
CONECT    8    6   16                                                       
CONECT    9   17   22                                                       
CONECT   10   14   31                                                       
CONECT   11    3    5   12                                                  
CONECT   12    4   11   18                                                  
CONECT   13    6   20   21   32                                             
CONECT   14   10   19   23   33                                             
CONECT   15    7   18   31   34                                             
CONECT   16    8   23   24                                                  
CONECT   17    9   25   26                                                  
CONECT   18   12   15   27   35                                             
CONECT   19   14   22   28                                                  
CONECT   20   13   29   30                                                  
CONECT   21   13                                                            
CONECT   22    9   19                                                       
CONECT   23   14   16                                                       
CONECT   24   16                                                            
CONECT   25   17                                                            
CONECT   26   17                                                            
CONECT   27   18                                                            
CONECT   28   19                                                            
CONECT   29   20                                                            
CONECT   30   20                                                            
CONECT   31   10   15                                                       
CONECT   32   13                                                            
CONECT   33   14                                                            
CONECT   34   15                                                            
CONECT   35   18                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   72    0
END

COMPND    HMDB0060302
HETATM    1  N1  UNL     1       7.074  -1.112  -0.293  1.00  0.00           N  
HETATM    2  C1  UNL     1       6.174  -1.330   0.810  1.00  0.00           C  
HETATM    3  C2  UNL     1       4.752  -1.217   0.330  1.00  0.00           C  
HETATM    4  C3  UNL     1       4.511   0.173  -0.250  1.00  0.00           C  
HETATM    5  C4  UNL     1       3.117   0.224  -0.700  1.00  0.00           C  
HETATM    6  O1  UNL     1       2.679  -0.659  -1.669  1.00  0.00           O  
HETATM    7  N2  UNL     1       2.290   1.073  -0.215  1.00  0.00           N  
HETATM    8  C5  UNL     1       0.945   1.092  -0.677  1.00  0.00           C  
HETATM    9  C6  UNL     1       0.141  -0.110  -0.221  1.00  0.00           C  
HETATM   10  S1  UNL     1      -1.527   0.102  -0.909  1.00  0.00           S  
HETATM   11  C7  UNL     1      -2.586  -1.315  -0.408  1.00  0.00           C  
HETATM   12  C8  UNL     1      -2.731  -1.204   1.036  1.00  0.00           C  
HETATM   13  C9  UNL     1      -3.847  -1.155   1.683  1.00  0.00           C  
HETATM   14  C10 UNL     1      -5.120  -1.209   0.981  1.00  0.00           C  
HETATM   15  C11 UNL     1      -6.318  -1.159   1.702  1.00  0.00           C  
HETATM   16  C12 UNL     1      -7.495  -1.215   1.021  1.00  0.00           C  
HETATM   17  C13 UNL     1      -7.474  -1.319  -0.347  1.00  0.00           C  
HETATM   18  C14 UNL     1      -6.300  -1.369  -1.053  1.00  0.00           C  
HETATM   19  C15 UNL     1      -5.062  -1.313  -0.386  1.00  0.00           C  
HETATM   20  C16 UNL     1      -3.826  -1.367  -1.188  1.00  0.00           C  
HETATM   21  O2  UNL     1      -3.876  -2.541  -2.007  1.00  0.00           O  
HETATM   22  C17 UNL     1       0.188   2.298  -0.272  1.00  0.00           C  
HETATM   23  O3  UNL     1      -1.133   2.405  -0.673  1.00  0.00           O  
HETATM   24  N3  UNL     1       0.788   3.190   0.433  1.00  0.00           N  
HETATM   25  C18 UNL     1       0.167   4.403   0.890  1.00  0.00           C  
HETATM   26  C19 UNL     1       0.195   5.469  -0.142  1.00  0.00           C  
HETATM   27  O4  UNL     1       0.712   5.274  -1.255  1.00  0.00           O  
HETATM   28  O5  UNL     1      -0.368   6.701   0.150  1.00  0.00           O  
HETATM   29  C20 UNL     1       6.355  -2.676   1.399  1.00  0.00           C  
HETATM   30  O6  UNL     1       5.660  -3.042   2.364  1.00  0.00           O  
HETATM   31  O7  UNL     1       7.303  -3.511   0.859  1.00  0.00           O  
HETATM   32  H1  UNL     1       6.740  -1.514  -1.176  1.00  0.00           H  
HETATM   33  H2  UNL     1       7.396  -0.127  -0.365  1.00  0.00           H  
HETATM   34  H3  UNL     1       6.335  -0.519   1.550  1.00  0.00           H  
HETATM   35  H4  UNL     1       4.613  -1.981  -0.465  1.00  0.00           H  
HETATM   36  H5  UNL     1       4.022  -1.411   1.122  1.00  0.00           H  
HETATM   37  H6  UNL     1       5.165   0.346  -1.129  1.00  0.00           H  
HETATM   38  H7  UNL     1       4.742   0.947   0.485  1.00  0.00           H  
HETATM   39  H8  UNL     1       2.854  -1.665  -1.605  1.00  0.00           H  
HETATM   40  H9  UNL     1       0.931   1.047  -1.806  1.00  0.00           H  
HETATM   41  H10 UNL     1       0.611  -1.058  -0.566  1.00  0.00           H  
HETATM   42  H11 UNL     1       0.113  -0.163   0.895  1.00  0.00           H  
HETATM   43  H12 UNL     1      -1.994  -2.274  -0.671  1.00  0.00           H  
HETATM   44  H13 UNL     1      -1.820  -1.154   1.684  1.00  0.00           H  
HETATM   45  H14 UNL     1      -3.895  -1.072   2.775  1.00  0.00           H  
HETATM   46  H15 UNL     1      -6.254  -1.076   2.784  1.00  0.00           H  
HETATM   47  H16 UNL     1      -8.445  -1.179   1.542  1.00  0.00           H  
HETATM   48  H17 UNL     1      -8.447  -1.362  -0.862  1.00  0.00           H  
HETATM   49  H18 UNL     1      -6.275  -1.451  -2.134  1.00  0.00           H  
HETATM   50  H19 UNL     1      -3.839  -0.520  -1.956  1.00  0.00           H  
HETATM   51  H20 UNL     1      -2.948  -2.715  -2.359  1.00  0.00           H  
HETATM   52  H21 UNL     1      -1.775   3.090  -0.326  1.00  0.00           H  
HETATM   53  H22 UNL     1      -0.898   4.261   1.171  1.00  0.00           H  
HETATM   54  H23 UNL     1       0.744   4.778   1.762  1.00  0.00           H  
HETATM   55  H24 UNL     1      -0.086   7.549  -0.340  1.00  0.00           H  
HETATM   56  H25 UNL     1       7.024  -4.357   0.416  1.00  0.00           H  
CONECT    1    2   32   33
CONECT    2    3   29   34
CONECT    3    4   35   36
CONECT    4    5   37   38
CONECT    5    6    7    7
CONECT    6   39
CONECT    7    8
CONECT    8    9   22   40
CONECT    9   10   41   42
CONECT   10   11
CONECT   11   12   20   43
CONECT   12   13   13   44
CONECT   13   14   45
CONECT   14   15   15   19
CONECT   15   16   46
CONECT   16   17   17   47
CONECT   17   18   48
CONECT   18   19   19   49
CONECT   19   20
CONECT   20   21   50
CONECT   21   51
CONECT   22   23   24   24
CONECT   23   52
CONECT   24   25
CONECT   25   26   53   54
CONECT   26   27   27   28
CONECT   28   55
CONECT   29   30   30   31
CONECT   31   56
END

HMDB0060302
     RDKit          3D
(1S)-Hydroxy-(2S)-glutathionyl-1,2-dihydronaphthalene
 56 57  0  0  0  0  0  0  0  0999 V2000
    7.0741   -1.1124   -0.2927 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1739   -1.3295    0.8104 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7523   -1.2172    0.3298 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5111    0.1731   -0.2503 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1171    0.2244   -0.7002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6790   -0.6594   -1.6691 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2899    1.0729   -0.2151 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9454    1.0917   -0.6774 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1409   -0.1097   -0.2214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5268    0.1023   -0.9093 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5862   -1.3151   -0.4082 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7314   -1.2043    1.0356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8468   -1.1550    1.6834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1203   -1.2091    0.9815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3184   -1.1585    1.7021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4952   -1.2149    1.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4740   -1.3194   -0.3471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3000   -1.3689   -1.0529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0616   -1.3133   -0.3858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8264   -1.3671   -1.1883 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8763   -2.5406   -2.0072 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1881    2.2980   -0.2719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1325    2.4053   -0.6733 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7878    3.1897    0.4326 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1671    4.4032    0.8898 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1950    5.4690   -0.1423 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7120    5.2735   -1.2549 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3681    6.7006    0.1496 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3548   -2.6756    1.3986 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6596   -3.0425    2.3643 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3030   -3.5112    0.8592 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7404   -1.5138   -1.1757 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3964   -0.1268   -0.3649 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3354   -0.5190    1.5501 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6127   -1.9807   -0.4655 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0224   -1.4105    1.1219 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1648    0.3460   -1.1291 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7418    0.9468    0.4854 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8536   -1.6653   -1.6054 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9305    1.0469   -1.8058 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6111   -1.0581   -0.5663 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1127   -0.1627    0.8950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9940   -2.2740   -0.6708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8196   -1.1539    1.6837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8952   -1.0717    2.7753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2541   -1.0758    2.7844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4455   -1.1787    1.5419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4472   -1.3624   -0.8623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2748   -1.4514   -2.1344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8394   -0.5205   -1.9562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9476   -2.7150   -2.3587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7753    3.0900   -0.3258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8980    4.2613    1.1709 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7440    4.7776    1.7623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0856    7.5485   -0.3400 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0235   -4.3569    0.4161 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
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
  8 22  1  0
 22 23  1  0
 22 24  2  3
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
  2 29  1  0
 29 30  2  0
 29 31  1  0
 20 11  1  0
 19 14  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  1
  3 35  1  0
  3 36  1  0
  4 37  1  0
  4 38  1  0
  6 39  1  0
  8 40  1  6
  9 41  1  0
  9 42  1  0
 11 43  1  1
 12 44  1  0
 13 45  1  0
 15 46  1  0
 16 47  1  0
 17 48  1  0
 18 49  1  0
 20 50  1  6
 21 51  1  0
 23 52  1  0
 25 53  1  0
 25 54  1  0
 28 55  1  0
 31 56  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₀H₂₅N₃O₇S

Average Molecular Weight

451.493

Monoisotopic Molecular Weight

451.141320859

IUPAC Name

(2S)-2-amino-4-{[(1R)-1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-{[(1S,2S)-1-hydroxy-1,2-dihydronaphthalen-2-yl]sulfanyl}ethyl]-C-hydroxycarbonimidoyl}butanoic acid

Traditional Name

(2S)-2-amino-4-{[(1R)-1-(carboxymethyl-C-hydroxycarbonimidoyl)-2-{[(1S,2S)-1-hydroxy-1,2-dihydronaphthalen-2-yl]sulfanyl}ethyl]-C-hydroxycarbonimidoyl}butanoic acid

CAS Registry Number

Not Available

SMILES

[H][C@](N)(CCC(O)=N[C@@]([H])(CS[C@@]1([H])C=CC2=CC=CC=C2[C@]1([H])O)C(O)=NCC(O)=O)C(O)=O

InChI Identifier

InChI=1S/C20H25N3O7S/c21-13(20(29)30)6-8-16(24)23-14(19(28)22-9-17(25)26)10-31-15-7-5-11-3-1-2-4-12(11)18(15)27/h1-5,7,13-15,18,27H,6,8-10,21H2,(H,22,28)(H,23,24)(H,25,26)(H,29,30)/t13-,14-,15-,18-/m0/s1

InChI Key

HBBDHJOSZGOTBV-XSWJXKHESA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as naphthalenes. Naphthalenes are compounds containing a naphthalene moiety, which consists of two fused benzene rings.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Naphthalenes

Sub Class

Not Available

Direct Parent

Naphthalenes

Alternative Parents

Substituents

Naphthalene
Oxacycle
Organoheterocyclic compound
Ether
Oxirane
Dialkyl ether
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

naphthalenes (CHEBI:34001 )

Ontology

Not Available

Exogenous (HMDB: HMDB0060302)

Process

Naturally occurring process

Biological process

Biochemical pathway

Metabolic pathway

Glutathione Metabolism (PathBank: SMP0121300)

Role

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
Water Solubility	0.058 g/L	ALOGPS
logP	-1.6	ALOGPS
logP	-1.7	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	1.96	ChemAxon
pKa (Strongest Basic)	9.54	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	186.03 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	114.1 m³·mol⁻¹	ChemAxon
Polarizability	45.87 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
DarkChem	[M+H]+	204.032	31661259
DarkChem	[M-H]-	195.701	31661259
DeepCCS	[M+H]+	197.671	30932474
DeepCCS	[M-H]-	195.776	30932474
DeepCCS	[M-2H]-	229.018	30932474
DeepCCS	[M+Na]+	203.38	30932474
AllCCS	[M+H]+	199.2	32859911
AllCCS	[M+H-H2O]+	197.4	32859911
AllCCS	[M+NH4]+	200.8	32859911
AllCCS	[M+Na]+	201.3	32859911
AllCCS	[M-H]-	194.4	32859911
AllCCS	[M+Na-2H]-	195.1	32859911
AllCCS	[M+HCOO]-	196.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(1S)-Hydroxy-(2S)-glutathionyl-1,2-dihydronaphthalene	[H][C@](N)(CCC(O)=N[C@@]([H])(CS[C@@]1([H])C=CC2=CC=CC=C2[C@]1([H])O)C(O)=NCC(O)=O)C(O)=O	5012.0	Standard polar	33892256
(1S)-Hydroxy-(2S)-glutathionyl-1,2-dihydronaphthalene	[H][C@](N)(CCC(O)=N[C@@]([H])(CS[C@@]1([H])C=CC2=CC=CC=C2[C@]1([H])O)C(O)=NCC(O)=O)C(O)=O	3657.5	Standard non polar	33892256
(1S)-Hydroxy-(2S)-glutathionyl-1,2-dihydronaphthalene	[H][C@](N)(CCC(O)=N[C@@]([H])(CS[C@@]1([H])C=CC2=CC=CC=C2[C@]1([H])O)C(O)=NCC(O)=O)C(O)=O	4153.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(1S)-Hydroxy-(2S)-glutathionyl-1,2-dihydronaphthalene,1TMS,isomer #1	C[Si](C)(C)OC(CC[C@H](N)C(=O)O)=N[C@@H](CS[C@H]1C=CC2=CC=CC=C2[C@@H]1O)C(O)=NCC(=O)O	3981.7	Semi standard non polar	33892256
(1S)-Hydroxy-(2S)-glutathionyl-1,2-dihydronaphthalene,1TMS,isomer #2	C[Si](C)(C)O[C@H]1C2=CC=CC=C2C=C[C@@H]1SC[C@H](N=C(O)CC[C@H](N)C(=O)O)C(O)=NCC(=O)O	3916.3	Semi standard non polar	33892256
(1S)-Hydroxy-(2S)-glutathionyl-1,2-dihydronaphthalene,1TMS,isomer #3	C[Si](C)(C)OC(=NCC(=O)O)[C@H](CS[C@H]1C=CC2=CC=CC=C2[C@@H]1O)N=C(O)CC[C@H](N)C(=O)O	3956.8	Semi standard non polar	33892256
(1S)-Hydroxy-(2S)-glutathionyl-1,2-dihydronaphthalene,1TMS,isomer #4	C[Si](C)(C)OC(=O)CN=C(O)[C@H](CS[C@H]1C=CC2=CC=CC=C2[C@@H]1O)N=C(O)CC[C@H](N)C(=O)O	3966.8	Semi standard non polar	33892256
(1S)-Hydroxy-(2S)-glutathionyl-1,2-dihydronaphthalene,1TMS,isomer #5	C[Si](C)(C)OC(=O)[C@@H](N)CCC(O)=N[C@@H](CS[C@H]1C=CC2=CC=CC=C2[C@@H]1O)C(O)=NCC(=O)O	3918.8	Semi standard non polar	33892256
(1S)-Hydroxy-(2S)-glutathionyl-1,2-dihydronaphthalene,1TMS,isomer #6	C[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CS[C@H]1C=CC2=CC=CC=C2[C@@H]1O)C(O)=NCC(=O)O)C(=O)O	4036.5	Semi standard non polar	33892256
(1S)-Hydroxy-(2S)-glutathionyl-1,2-dihydronaphthalene,2TMS,isomer #1	C[Si](C)(C)OC(=O)[C@@H](N)CCC(=N[C@@H](CS[C@H]1C=CC2=CC=CC=C2[C@@H]1O)C(O)=NCC(=O)O)O[Si](C)(C)C	3813.6	Semi standard non polar	33892256
(1S)-Hydroxy-(2S)-glutathionyl-1,2-dihydronaphthalene,2TMS,isomer #10	C[Si](C)(C)OC(=O)CN=C(O[Si](C)(C)C)[C@H](CS[C@H]1C=CC2=CC=CC=C2[C@@H]1O)N=C(O)CC[C@H](N)C(=O)O	3816.1	Semi standard non polar	33892256
(1S)-Hydroxy-(2S)-glutathionyl-1,2-dihydronaphthalene,2TMS,isomer #11	C[Si](C)(C)OC(=O)[C@@H](N)CCC(O)=N[C@@H](CS[C@H]1C=CC2=CC=CC=C2[C@@H]1O)C(=NCC(=O)O)O[Si](C)(C)C	3783.7	Semi standard non polar	33892256
(1S)-Hydroxy-(2S)-glutathionyl-1,2-dihydronaphthalene,2TMS,isomer #12	C[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CS[C@H]1C=CC2=CC=CC=C2[C@@H]1O)C(=NCC(=O)O)O[Si](C)(C)C)C(=O)O	3908.5	Semi standard non polar	33892256
(1S)-Hydroxy-(2S)-glutathionyl-1,2-dihydronaphthalene,2TMS,isomer #13	C[Si](C)(C)OC(=O)CN=C(O)[C@H](CS[C@H]1C=CC2=CC=CC=C2[C@@H]1O)N=C(O)CC[C@H](N)C(=O)O[Si](C)(C)C	3821.6	Semi standard non polar	33892256
(1S)-Hydroxy-(2S)-glutathionyl-1,2-dihydronaphthalene,2TMS,isomer #14	C[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CS[C@H]1C=CC2=CC=CC=C2[C@@H]1O)C(O)=NCC(=O)O[Si](C)(C)C)C(=O)O	3911.4	Semi standard non polar	33892256
(1S)-Hydroxy-(2S)-glutathionyl-1,2-dihydronaphthalene,2TMS,isomer #15	C[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CS[C@H]1C=CC2=CC=CC=C2[C@@H]1O)C(O)=NCC(=O)O)C(=O)O[Si](C)(C)C	3887.1	Semi standard non polar	33892256
(1S)-Hydroxy-(2S)-glutathionyl-1,2-dihydronaphthalene,2TMS,isomer #16	C[Si](C)(C)N([C@@H](CCC(O)=N[C@@H](CS[C@H]1C=CC2=CC=CC=C2[C@@H]1O)C(O)=NCC(=O)O)C(=O)O)[Si](C)(C)C	4074.4	Semi standard non polar	33892256
(1S)-Hydroxy-(2S)-glutathionyl-1,2-dihydronaphthalene,2TMS,isomer #2	C[Si](C)(C)OC(CC[C@H](N)C(=O)O)=N[C@@H](CS[C@H]1C=CC2=CC=CC=C2[C@@H]1O[Si](C)(C)C)C(O)=NCC(=O)O	3812.3	Semi standard non polar	33892256
(1S)-Hydroxy-(2S)-glutathionyl-1,2-dihydronaphthalene,2TMS,isomer #3	C[Si](C)(C)OC(CC[C@H](N)C(=O)O)=N[C@@H](CS[C@H]1C=CC2=CC=CC=C2[C@@H]1O)C(=NCC(=O)O)O[Si](C)(C)C	3839.1	Semi standard non polar	33892256
(1S)-Hydroxy-(2S)-glutathionyl-1,2-dihydronaphthalene,2TMS,isomer #4	C[Si](C)(C)OC(=O)CN=C(O)[C@H](CS[C@H]1C=CC2=CC=CC=C2[C@@H]1O)N=C(CC[C@H](N)C(=O)O)O[Si](C)(C)C	3856.1	Semi standard non polar	33892256
(1S)-Hydroxy-(2S)-glutathionyl-1,2-dihydronaphthalene,2TMS,isomer #5	C[Si](C)(C)N[C@@H](CCC(=N[C@@H](CS[C@H]1C=CC2=CC=CC=C2[C@@H]1O)C(O)=NCC(=O)O)O[Si](C)(C)C)C(=O)O	3921.2	Semi standard non polar	33892256
(1S)-Hydroxy-(2S)-glutathionyl-1,2-dihydronaphthalene,2TMS,isomer #6	C[Si](C)(C)OC(=O)[C@@H](N)CCC(O)=N[C@@H](CS[C@H]1C=CC2=CC=CC=C2[C@@H]1O[Si](C)(C)C)C(O)=NCC(=O)O	3761.0	Semi standard non polar	33892256
(1S)-Hydroxy-(2S)-glutathionyl-1,2-dihydronaphthalene,2TMS,isomer #7	C[Si](C)(C)OC(=NCC(=O)O)[C@H](CS[C@H]1C=CC2=CC=CC=C2[C@@H]1O[Si](C)(C)C)N=C(O)CC[C@H](N)C(=O)O	3783.3	Semi standard non polar	33892256
(1S)-Hydroxy-(2S)-glutathionyl-1,2-dihydronaphthalene,2TMS,isomer #8	C[Si](C)(C)OC(=O)CN=C(O)[C@H](CS[C@H]1C=CC2=CC=CC=C2[C@@H]1O[Si](C)(C)C)N=C(O)CC[C@H](N)C(=O)O	3801.7	Semi standard non polar	33892256
(1S)-Hydroxy-(2S)-glutathionyl-1,2-dihydronaphthalene,2TMS,isomer #9	C[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CS[C@H]1C=CC2=CC=CC=C2[C@@H]1O[Si](C)(C)C)C(O)=NCC(=O)O)C(=O)O	3880.4	Semi standard non polar	33892256
(1S)-Hydroxy-(2S)-glutathionyl-1,2-dihydronaphthalene,3TMS,isomer #1	C[Si](C)(C)OC(=O)[C@@H](N)CCC(=N[C@@H](CS[C@H]1C=CC2=CC=CC=C2[C@@H]1O[Si](C)(C)C)C(O)=NCC(=O)O)O[Si](C)(C)C	3685.3	Semi standard non polar	33892256
(1S)-Hydroxy-(2S)-glutathionyl-1,2-dihydronaphthalene,3TMS,isomer #10	C[Si](C)(C)N[C@@H](CCC(=N[C@@H](CS[C@H]1C=CC2=CC=CC=C2[C@@H]1O)C(O)=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O	3843.7	Semi standard non polar	33892256
(1S)-Hydroxy-(2S)-glutathionyl-1,2-dihydronaphthalene,3TMS,isomer #11	C[Si](C)(C)OC(CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)=N[C@@H](CS[C@H]1C=CC2=CC=CC=C2[C@@H]1O)C(O)=NCC(=O)O	3926.4	Semi standard non polar	33892256
(1S)-Hydroxy-(2S)-glutathionyl-1,2-dihydronaphthalene,3TMS,isomer #12	C[Si](C)(C)OC(=O)[C@@H](N)CCC(O)=N[C@@H](CS[C@H]1C=CC2=CC=CC=C2[C@@H]1O[Si](C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C	3657.0	Semi standard non polar	33892256
(1S)-Hydroxy-(2S)-glutathionyl-1,2-dihydronaphthalene,3TMS,isomer #13	C[Si](C)(C)OC(=O)CN=C(O)[C@H](CS[C@H]1C=CC2=CC=CC=C2[C@@H]1O[Si](C)(C)C)N=C(O)CC[C@H](N)C(=O)O[Si](C)(C)C	3686.2	Semi standard non polar	33892256
(1S)-Hydroxy-(2S)-glutathionyl-1,2-dihydronaphthalene,3TMS,isomer #14	C[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CS[C@H]1C=CC2=CC=CC=C2[C@@H]1O[Si](C)(C)C)C(O)=NCC(=O)O)C(=O)O[Si](C)(C)C	3762.8	Semi standard non polar	33892256
(1S)-Hydroxy-(2S)-glutathionyl-1,2-dihydronaphthalene,3TMS,isomer #15	C[Si](C)(C)OC(=O)CN=C(O[Si](C)(C)C)[C@H](CS[C@H]1C=CC2=CC=CC=C2[C@@H]1O[Si](C)(C)C)N=C(O)CC[C@H](N)C(=O)O	3675.2	Semi standard non polar	33892256
(1S)-Hydroxy-(2S)-glutathionyl-1,2-dihydronaphthalene,3TMS,isomer #16	C[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CS[C@H]1C=CC2=CC=CC=C2[C@@H]1O[Si](C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C)C(=O)O	3798.1	Semi standard non polar	33892256
(1S)-Hydroxy-(2S)-glutathionyl-1,2-dihydronaphthalene,3TMS,isomer #17	C[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CS[C@H]1C=CC2=CC=CC=C2[C@@H]1O[Si](C)(C)C)C(O)=NCC(=O)O[Si](C)(C)C)C(=O)O	3791.5	Semi standard non polar	33892256
(1S)-Hydroxy-(2S)-glutathionyl-1,2-dihydronaphthalene,3TMS,isomer #18	C[Si](C)(C)O[C@H]1C2=CC=CC=C2C=C[C@@H]1SC[C@H](N=C(O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(O)=NCC(=O)O	3876.7	Semi standard non polar	33892256
(1S)-Hydroxy-(2S)-glutathionyl-1,2-dihydronaphthalene,3TMS,isomer #19	C[Si](C)(C)OC(=O)CN=C(O[Si](C)(C)C)[C@H](CS[C@H]1C=CC2=CC=CC=C2[C@@H]1O)N=C(O)CC[C@H](N)C(=O)O[Si](C)(C)C	3692.5	Semi standard non polar	33892256
(1S)-Hydroxy-(2S)-glutathionyl-1,2-dihydronaphthalene,3TMS,isomer #2	C[Si](C)(C)OC(=O)[C@@H](N)CCC(=N[C@@H](CS[C@H]1C=CC2=CC=CC=C2[C@@H]1O)C(=NCC(=O)O)O[Si](C)(C)C)O[Si](C)(C)C	3707.4	Semi standard non polar	33892256
(1S)-Hydroxy-(2S)-glutathionyl-1,2-dihydronaphthalene,3TMS,isomer #20	C[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CS[C@H]1C=CC2=CC=CC=C2[C@@H]1O)C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O	3802.6	Semi standard non polar	33892256
(1S)-Hydroxy-(2S)-glutathionyl-1,2-dihydronaphthalene,3TMS,isomer #21	C[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CS[C@H]1C=CC2=CC=CC=C2[C@@H]1O)C(=NCC(=O)O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3787.3	Semi standard non polar	33892256
(1S)-Hydroxy-(2S)-glutathionyl-1,2-dihydronaphthalene,3TMS,isomer #22	C[Si](C)(C)OC(=NCC(=O)O)[C@H](CS[C@H]1C=CC2=CC=CC=C2[C@@H]1O)N=C(O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	3904.9	Semi standard non polar	33892256
(1S)-Hydroxy-(2S)-glutathionyl-1,2-dihydronaphthalene,3TMS,isomer #23	C[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CS[C@H]1C=CC2=CC=CC=C2[C@@H]1O)C(O)=NCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3809.9	Semi standard non polar	33892256
(1S)-Hydroxy-(2S)-glutathionyl-1,2-dihydronaphthalene,3TMS,isomer #24	C[Si](C)(C)OC(=O)CN=C(O)[C@H](CS[C@H]1C=CC2=CC=CC=C2[C@@H]1O)N=C(O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	3931.0	Semi standard non polar	33892256
(1S)-Hydroxy-(2S)-glutathionyl-1,2-dihydronaphthalene,3TMS,isomer #25	C[Si](C)(C)OC(=O)[C@H](CCC(O)=N[C@@H](CS[C@H]1C=CC2=CC=CC=C2[C@@H]1O)C(O)=NCC(=O)O)N([Si](C)(C)C)[Si](C)(C)C	3930.5	Semi standard non polar	33892256
(1S)-Hydroxy-(2S)-glutathionyl-1,2-dihydronaphthalene,3TMS,isomer #3	C[Si](C)(C)OC(=O)CN=C(O)[C@H](CS[C@H]1C=CC2=CC=CC=C2[C@@H]1O)N=C(CC[C@H](N)C(=O)O[Si](C)(C)C)O[Si](C)(C)C	3746.4	Semi standard non polar	33892256
(1S)-Hydroxy-(2S)-glutathionyl-1,2-dihydronaphthalene,3TMS,isomer #4	C[Si](C)(C)N[C@@H](CCC(=N[C@@H](CS[C@H]1C=CC2=CC=CC=C2[C@@H]1O)C(O)=NCC(=O)O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3811.0	Semi standard non polar	33892256
(1S)-Hydroxy-(2S)-glutathionyl-1,2-dihydronaphthalene,3TMS,isomer #5	C[Si](C)(C)OC(CC[C@H](N)C(=O)O)=N[C@@H](CS[C@H]1C=CC2=CC=CC=C2[C@@H]1O[Si](C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C	3696.4	Semi standard non polar	33892256
(1S)-Hydroxy-(2S)-glutathionyl-1,2-dihydronaphthalene,3TMS,isomer #6	C[Si](C)(C)OC(=O)CN=C(O)[C@H](CS[C@H]1C=CC2=CC=CC=C2[C@@H]1O[Si](C)(C)C)N=C(CC[C@H](N)C(=O)O)O[Si](C)(C)C	3714.0	Semi standard non polar	33892256
(1S)-Hydroxy-(2S)-glutathionyl-1,2-dihydronaphthalene,3TMS,isomer #7	C[Si](C)(C)N[C@@H](CCC(=N[C@@H](CS[C@H]1C=CC2=CC=CC=C2[C@@H]1O[Si](C)(C)C)C(O)=NCC(=O)O)O[Si](C)(C)C)C(=O)O	3811.5	Semi standard non polar	33892256
(1S)-Hydroxy-(2S)-glutathionyl-1,2-dihydronaphthalene,3TMS,isomer #8	C[Si](C)(C)OC(=O)CN=C(O[Si](C)(C)C)[C@H](CS[C@H]1C=CC2=CC=CC=C2[C@@H]1O)N=C(CC[C@H](N)C(=O)O)O[Si](C)(C)C	3740.5	Semi standard non polar	33892256
(1S)-Hydroxy-(2S)-glutathionyl-1,2-dihydronaphthalene,3TMS,isomer #9	C[Si](C)(C)N[C@@H](CCC(=N[C@@H](CS[C@H]1C=CC2=CC=CC=C2[C@@H]1O)C(=NCC(=O)O)O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O	3821.4	Semi standard non polar	33892256
(1S)-Hydroxy-(2S)-glutathionyl-1,2-dihydronaphthalene,4TMS,isomer #1	C[Si](C)(C)OC(=O)[C@@H](N)CCC(=N[C@@H](CS[C@H]1C=CC2=CC=CC=C2[C@@H]1O[Si](C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C)O[Si](C)(C)C	3597.0	Semi standard non polar	33892256
(1S)-Hydroxy-(2S)-glutathionyl-1,2-dihydronaphthalene,4TMS,isomer #10	C[Si](C)(C)N[C@@H](CCC(=N[C@@H](CS[C@H]1C=CC2=CC=CC=C2[C@@H]1O[Si](C)(C)C)C(O)=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O	3742.7	Semi standard non polar	33892256
(1S)-Hydroxy-(2S)-glutathionyl-1,2-dihydronaphthalene,4TMS,isomer #11	C[Si](C)(C)OC(CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)=N[C@@H](CS[C@H]1C=CC2=CC=CC=C2[C@@H]1O[Si](C)(C)C)C(O)=NCC(=O)O	3831.9	Semi standard non polar	33892256
(1S)-Hydroxy-(2S)-glutathionyl-1,2-dihydronaphthalene,4TMS,isomer #12	C[Si](C)(C)N[C@@H](CCC(=N[C@@H](CS[C@H]1C=CC2=CC=CC=C2[C@@H]1O)C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O	3746.1	Semi standard non polar	33892256
(1S)-Hydroxy-(2S)-glutathionyl-1,2-dihydronaphthalene,4TMS,isomer #13	C[Si](C)(C)OC(CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)=N[C@@H](CS[C@H]1C=CC2=CC=CC=C2[C@@H]1O)C(=NCC(=O)O)O[Si](C)(C)C	3871.4	Semi standard non polar	33892256
(1S)-Hydroxy-(2S)-glutathionyl-1,2-dihydronaphthalene,4TMS,isomer #14	C[Si](C)(C)OC(=O)CN=C(O)[C@H](CS[C@H]1C=CC2=CC=CC=C2[C@@H]1O)N=C(CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	3880.2	Semi standard non polar	33892256
(1S)-Hydroxy-(2S)-glutathionyl-1,2-dihydronaphthalene,4TMS,isomer #15	C[Si](C)(C)OC(=O)CN=C(O[Si](C)(C)C)[C@H](CS[C@H]1C=CC2=CC=CC=C2[C@@H]1O[Si](C)(C)C)N=C(O)CC[C@H](N)C(=O)O[Si](C)(C)C	3583.3	Semi standard non polar	33892256
(1S)-Hydroxy-(2S)-glutathionyl-1,2-dihydronaphthalene,4TMS,isomer #16	C[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CS[C@H]1C=CC2=CC=CC=C2[C@@H]1O[Si](C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3685.4	Semi standard non polar	33892256
(1S)-Hydroxy-(2S)-glutathionyl-1,2-dihydronaphthalene,4TMS,isomer #17	C[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CS[C@H]1C=CC2=CC=CC=C2[C@@H]1O[Si](C)(C)C)C(O)=NCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3710.2	Semi standard non polar	33892256
(1S)-Hydroxy-(2S)-glutathionyl-1,2-dihydronaphthalene,4TMS,isomer #18	C[Si](C)(C)OC(=O)[C@H](CCC(O)=N[C@@H](CS[C@H]1C=CC2=CC=CC=C2[C@@H]1O[Si](C)(C)C)C(O)=NCC(=O)O)N([Si](C)(C)C)[Si](C)(C)C	3809.3	Semi standard non polar	33892256
(1S)-Hydroxy-(2S)-glutathionyl-1,2-dihydronaphthalene,4TMS,isomer #19	C[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CS[C@H]1C=CC2=CC=CC=C2[C@@H]1O[Si](C)(C)C)C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O	3708.4	Semi standard non polar	33892256
(1S)-Hydroxy-(2S)-glutathionyl-1,2-dihydronaphthalene,4TMS,isomer #2	C[Si](C)(C)OC(=O)CN=C(O)[C@H](CS[C@H]1C=CC2=CC=CC=C2[C@@H]1O[Si](C)(C)C)N=C(CC[C@H](N)C(=O)O[Si](C)(C)C)O[Si](C)(C)C	3621.2	Semi standard non polar	33892256
(1S)-Hydroxy-(2S)-glutathionyl-1,2-dihydronaphthalene,4TMS,isomer #20	C[Si](C)(C)OC(=NCC(=O)O)[C@H](CS[C@H]1C=CC2=CC=CC=C2[C@@H]1O[Si](C)(C)C)N=C(O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	3812.0	Semi standard non polar	33892256
(1S)-Hydroxy-(2S)-glutathionyl-1,2-dihydronaphthalene,4TMS,isomer #21	C[Si](C)(C)OC(=O)CN=C(O)[C@H](CS[C@H]1C=CC2=CC=CC=C2[C@@H]1O[Si](C)(C)C)N=C(O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	3808.8	Semi standard non polar	33892256
(1S)-Hydroxy-(2S)-glutathionyl-1,2-dihydronaphthalene,4TMS,isomer #22	C[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CS[C@H]1C=CC2=CC=CC=C2[C@@H]1O)C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3711.3	Semi standard non polar	33892256
(1S)-Hydroxy-(2S)-glutathionyl-1,2-dihydronaphthalene,4TMS,isomer #23	C[Si](C)(C)OC(=O)CN=C(O[Si](C)(C)C)[C@H](CS[C@H]1C=CC2=CC=CC=C2[C@@H]1O)N=C(O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	3847.9	Semi standard non polar	33892256
(1S)-Hydroxy-(2S)-glutathionyl-1,2-dihydronaphthalene,4TMS,isomer #24	C[Si](C)(C)OC(=O)[C@H](CCC(O)=N[C@@H](CS[C@H]1C=CC2=CC=CC=C2[C@@H]1O)C(=NCC(=O)O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3846.5	Semi standard non polar	33892256
(1S)-Hydroxy-(2S)-glutathionyl-1,2-dihydronaphthalene,4TMS,isomer #25	C[Si](C)(C)OC(=O)CN=C(O)[C@H](CS[C@H]1C=CC2=CC=CC=C2[C@@H]1O)N=C(O)CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3876.3	Semi standard non polar	33892256
(1S)-Hydroxy-(2S)-glutathionyl-1,2-dihydronaphthalene,4TMS,isomer #3	C[Si](C)(C)N[C@@H](CCC(=N[C@@H](CS[C@H]1C=CC2=CC=CC=C2[C@@H]1O[Si](C)(C)C)C(O)=NCC(=O)O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3703.2	Semi standard non polar	33892256
(1S)-Hydroxy-(2S)-glutathionyl-1,2-dihydronaphthalene,4TMS,isomer #4	C[Si](C)(C)OC(=O)CN=C(O[Si](C)(C)C)[C@H](CS[C@H]1C=CC2=CC=CC=C2[C@@H]1O)N=C(CC[C@H](N)C(=O)O[Si](C)(C)C)O[Si](C)(C)C	3623.4	Semi standard non polar	33892256
(1S)-Hydroxy-(2S)-glutathionyl-1,2-dihydronaphthalene,4TMS,isomer #5	C[Si](C)(C)N[C@@H](CCC(=N[C@@H](CS[C@H]1C=CC2=CC=CC=C2[C@@H]1O)C(=NCC(=O)O)O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3722.4	Semi standard non polar	33892256
(1S)-Hydroxy-(2S)-glutathionyl-1,2-dihydronaphthalene,4TMS,isomer #6	C[Si](C)(C)N[C@@H](CCC(=N[C@@H](CS[C@H]1C=CC2=CC=CC=C2[C@@H]1O)C(O)=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3766.2	Semi standard non polar	33892256
(1S)-Hydroxy-(2S)-glutathionyl-1,2-dihydronaphthalene,4TMS,isomer #7	C[Si](C)(C)OC(=O)[C@H](CCC(=N[C@@H](CS[C@H]1C=CC2=CC=CC=C2[C@@H]1O)C(O)=NCC(=O)O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3863.7	Semi standard non polar	33892256
(1S)-Hydroxy-(2S)-glutathionyl-1,2-dihydronaphthalene,4TMS,isomer #8	C[Si](C)(C)OC(=O)CN=C(O[Si](C)(C)C)[C@H](CS[C@H]1C=CC2=CC=CC=C2[C@@H]1O[Si](C)(C)C)N=C(CC[C@H](N)C(=O)O)O[Si](C)(C)C	3613.1	Semi standard non polar	33892256
(1S)-Hydroxy-(2S)-glutathionyl-1,2-dihydronaphthalene,4TMS,isomer #9	C[Si](C)(C)N[C@@H](CCC(=N[C@@H](CS[C@H]1C=CC2=CC=CC=C2[C@@H]1O[Si](C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O	3730.4	Semi standard non polar	33892256
(1S)-Hydroxy-(2S)-glutathionyl-1,2-dihydronaphthalene,5TMS,isomer #1	C[Si](C)(C)OC(=O)CN=C(O[Si](C)(C)C)[C@H](CS[C@H]1C=CC2=CC=CC=C2[C@@H]1O[Si](C)(C)C)N=C(CC[C@H](N)C(=O)O[Si](C)(C)C)O[Si](C)(C)C	3563.4	Semi standard non polar	33892256
(1S)-Hydroxy-(2S)-glutathionyl-1,2-dihydronaphthalene,5TMS,isomer #10	C[Si](C)(C)OC(=O)CN=C(O)[C@H](CS[C@H]1C=CC2=CC=CC=C2[C@@H]1O[Si](C)(C)C)N=C(CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	3795.3	Semi standard non polar	33892256
(1S)-Hydroxy-(2S)-glutathionyl-1,2-dihydronaphthalene,5TMS,isomer #11	C[Si](C)(C)OC(=O)CN=C(O[Si](C)(C)C)[C@H](CS[C@H]1C=CC2=CC=CC=C2[C@@H]1O)N=C(CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	3851.9	Semi standard non polar	33892256
(1S)-Hydroxy-(2S)-glutathionyl-1,2-dihydronaphthalene,5TMS,isomer #12	C[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CS[C@H]1C=CC2=CC=CC=C2[C@@H]1O[Si](C)(C)C)C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3647.0	Semi standard non polar	33892256
(1S)-Hydroxy-(2S)-glutathionyl-1,2-dihydronaphthalene,5TMS,isomer #13	C[Si](C)(C)OC(=O)[C@H](CCC(O)=N[C@@H](CS[C@H]1C=CC2=CC=CC=C2[C@@H]1O[Si](C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3766.8	Semi standard non polar	33892256
(1S)-Hydroxy-(2S)-glutathionyl-1,2-dihydronaphthalene,5TMS,isomer #14	C[Si](C)(C)OC(=O)CN=C(O)[C@H](CS[C@H]1C=CC2=CC=CC=C2[C@@H]1O[Si](C)(C)C)N=C(O)CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3773.3	Semi standard non polar	33892256
(1S)-Hydroxy-(2S)-glutathionyl-1,2-dihydronaphthalene,5TMS,isomer #15	C[Si](C)(C)OC(=O)CN=C(O[Si](C)(C)C)[C@H](CS[C@H]1C=CC2=CC=CC=C2[C@@H]1O[Si](C)(C)C)N=C(O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	3759.5	Semi standard non polar	33892256
(1S)-Hydroxy-(2S)-glutathionyl-1,2-dihydronaphthalene,5TMS,isomer #16	C[Si](C)(C)OC(=O)CN=C(O[Si](C)(C)C)[C@H](CS[C@H]1C=CC2=CC=CC=C2[C@@H]1O)N=C(O)CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3816.1	Semi standard non polar	33892256
(1S)-Hydroxy-(2S)-glutathionyl-1,2-dihydronaphthalene,5TMS,isomer #2	C[Si](C)(C)N[C@@H](CCC(=N[C@@H](CS[C@H]1C=CC2=CC=CC=C2[C@@H]1O[Si](C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3660.2	Semi standard non polar	33892256
(1S)-Hydroxy-(2S)-glutathionyl-1,2-dihydronaphthalene,5TMS,isomer #3	C[Si](C)(C)N[C@@H](CCC(=N[C@@H](CS[C@H]1C=CC2=CC=CC=C2[C@@H]1O[Si](C)(C)C)C(O)=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3679.5	Semi standard non polar	33892256
(1S)-Hydroxy-(2S)-glutathionyl-1,2-dihydronaphthalene,5TMS,isomer #4	C[Si](C)(C)OC(=O)[C@H](CCC(=N[C@@H](CS[C@H]1C=CC2=CC=CC=C2[C@@H]1O[Si](C)(C)C)C(O)=NCC(=O)O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3786.8	Semi standard non polar	33892256
(1S)-Hydroxy-(2S)-glutathionyl-1,2-dihydronaphthalene,5TMS,isomer #5	C[Si](C)(C)N[C@@H](CCC(=N[C@@H](CS[C@H]1C=CC2=CC=CC=C2[C@@H]1O)C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3679.5	Semi standard non polar	33892256
(1S)-Hydroxy-(2S)-glutathionyl-1,2-dihydronaphthalene,5TMS,isomer #6	C[Si](C)(C)OC(=O)[C@H](CCC(=N[C@@H](CS[C@H]1C=CC2=CC=CC=C2[C@@H]1O)C(=NCC(=O)O)O[Si](C)(C)C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3841.5	Semi standard non polar	33892256
(1S)-Hydroxy-(2S)-glutathionyl-1,2-dihydronaphthalene,5TMS,isomer #7	C[Si](C)(C)OC(=O)CN=C(O)[C@H](CS[C@H]1C=CC2=CC=CC=C2[C@@H]1O)N=C(CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	3853.6	Semi standard non polar	33892256
(1S)-Hydroxy-(2S)-glutathionyl-1,2-dihydronaphthalene,5TMS,isomer #8	C[Si](C)(C)N[C@@H](CCC(=N[C@@H](CS[C@H]1C=CC2=CC=CC=C2[C@@H]1O[Si](C)(C)C)C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O	3683.9	Semi standard non polar	33892256
(1S)-Hydroxy-(2S)-glutathionyl-1,2-dihydronaphthalene,5TMS,isomer #9	C[Si](C)(C)OC(CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)=N[C@@H](CS[C@H]1C=CC2=CC=CC=C2[C@@H]1O[Si](C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C	3812.7	Semi standard non polar	33892256
(1S)-Hydroxy-(2S)-glutathionyl-1,2-dihydronaphthalene,6TMS,isomer #1	C[Si](C)(C)N[C@@H](CCC(=N[C@@H](CS[C@H]1C=CC2=CC=CC=C2[C@@H]1O[Si](C)(C)C)C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3643.7	Semi standard non polar	33892256
(1S)-Hydroxy-(2S)-glutathionyl-1,2-dihydronaphthalene,6TMS,isomer #1	C[Si](C)(C)N[C@@H](CCC(=N[C@@H](CS[C@H]1C=CC2=CC=CC=C2[C@@H]1O[Si](C)(C)C)C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3464.8	Standard non polar	33892256
(1S)-Hydroxy-(2S)-glutathionyl-1,2-dihydronaphthalene,6TMS,isomer #1	C[Si](C)(C)N[C@@H](CCC(=N[C@@H](CS[C@H]1C=CC2=CC=CC=C2[C@@H]1O[Si](C)(C)C)C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	4799.9	Standard polar	33892256
(1S)-Hydroxy-(2S)-glutathionyl-1,2-dihydronaphthalene,6TMS,isomer #2	C[Si](C)(C)OC(=O)[C@H](CCC(=N[C@@H](CS[C@H]1C=CC2=CC=CC=C2[C@@H]1O[Si](C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3806.4	Semi standard non polar	33892256
(1S)-Hydroxy-(2S)-glutathionyl-1,2-dihydronaphthalene,6TMS,isomer #2	C[Si](C)(C)OC(=O)[C@H](CCC(=N[C@@H](CS[C@H]1C=CC2=CC=CC=C2[C@@H]1O[Si](C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3518.6	Standard non polar	33892256
(1S)-Hydroxy-(2S)-glutathionyl-1,2-dihydronaphthalene,6TMS,isomer #2	C[Si](C)(C)OC(=O)[C@H](CCC(=N[C@@H](CS[C@H]1C=CC2=CC=CC=C2[C@@H]1O[Si](C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	4972.6	Standard polar	33892256
(1S)-Hydroxy-(2S)-glutathionyl-1,2-dihydronaphthalene,6TMS,isomer #3	C[Si](C)(C)OC(=O)CN=C(O)[C@H](CS[C@H]1C=CC2=CC=CC=C2[C@@H]1O[Si](C)(C)C)N=C(CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	3787.7	Semi standard non polar	33892256
(1S)-Hydroxy-(2S)-glutathionyl-1,2-dihydronaphthalene,6TMS,isomer #3	C[Si](C)(C)OC(=O)CN=C(O)[C@H](CS[C@H]1C=CC2=CC=CC=C2[C@@H]1O[Si](C)(C)C)N=C(CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	3617.7	Standard non polar	33892256
(1S)-Hydroxy-(2S)-glutathionyl-1,2-dihydronaphthalene,6TMS,isomer #3	C[Si](C)(C)OC(=O)CN=C(O)[C@H](CS[C@H]1C=CC2=CC=CC=C2[C@@H]1O[Si](C)(C)C)N=C(CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	5087.1	Standard polar	33892256
(1S)-Hydroxy-(2S)-glutathionyl-1,2-dihydronaphthalene,6TMS,isomer #4	C[Si](C)(C)OC(=O)CN=C(O[Si](C)(C)C)[C@H](CS[C@H]1C=CC2=CC=CC=C2[C@@H]1O)N=C(CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	3820.3	Semi standard non polar	33892256
(1S)-Hydroxy-(2S)-glutathionyl-1,2-dihydronaphthalene,6TMS,isomer #4	C[Si](C)(C)OC(=O)CN=C(O[Si](C)(C)C)[C@H](CS[C@H]1C=CC2=CC=CC=C2[C@@H]1O)N=C(CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	3623.3	Standard non polar	33892256
(1S)-Hydroxy-(2S)-glutathionyl-1,2-dihydronaphthalene,6TMS,isomer #4	C[Si](C)(C)OC(=O)CN=C(O[Si](C)(C)C)[C@H](CS[C@H]1C=CC2=CC=CC=C2[C@@H]1O)N=C(CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	4998.2	Standard polar	33892256
(1S)-Hydroxy-(2S)-glutathionyl-1,2-dihydronaphthalene,6TMS,isomer #5	C[Si](C)(C)OC(=O)CN=C(O[Si](C)(C)C)[C@H](CS[C@H]1C=CC2=CC=CC=C2[C@@H]1O[Si](C)(C)C)N=C(CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	3804.7	Semi standard non polar	33892256
(1S)-Hydroxy-(2S)-glutathionyl-1,2-dihydronaphthalene,6TMS,isomer #5	C[Si](C)(C)OC(=O)CN=C(O[Si](C)(C)C)[C@H](CS[C@H]1C=CC2=CC=CC=C2[C@@H]1O[Si](C)(C)C)N=C(CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	3565.6	Standard non polar	33892256
(1S)-Hydroxy-(2S)-glutathionyl-1,2-dihydronaphthalene,6TMS,isomer #5	C[Si](C)(C)OC(=O)CN=C(O[Si](C)(C)C)[C@H](CS[C@H]1C=CC2=CC=CC=C2[C@@H]1O[Si](C)(C)C)N=C(CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	4933.0	Standard polar	33892256
(1S)-Hydroxy-(2S)-glutathionyl-1,2-dihydronaphthalene,6TMS,isomer #6	C[Si](C)(C)OC(=O)CN=C(O[Si](C)(C)C)[C@H](CS[C@H]1C=CC2=CC=CC=C2[C@@H]1O[Si](C)(C)C)N=C(O)CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3760.5	Semi standard non polar	33892256
(1S)-Hydroxy-(2S)-glutathionyl-1,2-dihydronaphthalene,6TMS,isomer #6	C[Si](C)(C)OC(=O)CN=C(O[Si](C)(C)C)[C@H](CS[C@H]1C=CC2=CC=CC=C2[C@@H]1O[Si](C)(C)C)N=C(O)CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3579.7	Standard non polar	33892256
(1S)-Hydroxy-(2S)-glutathionyl-1,2-dihydronaphthalene,6TMS,isomer #6	C[Si](C)(C)OC(=O)CN=C(O[Si](C)(C)C)[C@H](CS[C@H]1C=CC2=CC=CC=C2[C@@H]1O[Si](C)(C)C)N=C(O)CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	4967.6	Standard polar	33892256
(1S)-Hydroxy-(2S)-glutathionyl-1,2-dihydronaphthalene,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(CC[C@H](N)C(=O)O)=N[C@@H](CS[C@H]1C=CC2=CC=CC=C2[C@@H]1O)C(O)=NCC(=O)O	4159.3	Semi standard non polar	33892256
(1S)-Hydroxy-(2S)-glutathionyl-1,2-dihydronaphthalene,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@H]1C2=CC=CC=C2C=C[C@@H]1SC[C@H](N=C(O)CC[C@H](N)C(=O)O)C(O)=NCC(=O)O	4103.3	Semi standard non polar	33892256
(1S)-Hydroxy-(2S)-glutathionyl-1,2-dihydronaphthalene,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=NCC(=O)O)[C@H](CS[C@H]1C=CC2=CC=CC=C2[C@@H]1O)N=C(O)CC[C@H](N)C(=O)O	4143.9	Semi standard non polar	33892256
(1S)-Hydroxy-(2S)-glutathionyl-1,2-dihydronaphthalene,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)CN=C(O)[C@H](CS[C@H]1C=CC2=CC=CC=C2[C@@H]1O)N=C(O)CC[C@H](N)C(=O)O	4192.8	Semi standard non polar	33892256
(1S)-Hydroxy-(2S)-glutathionyl-1,2-dihydronaphthalene,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)[C@@H](N)CCC(O)=N[C@@H](CS[C@H]1C=CC2=CC=CC=C2[C@@H]1O)C(O)=NCC(=O)O	4149.0	Semi standard non polar	33892256
(1S)-Hydroxy-(2S)-glutathionyl-1,2-dihydronaphthalene,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CS[C@H]1C=CC2=CC=CC=C2[C@@H]1O)C(O)=NCC(=O)O)C(=O)O	4216.6	Semi standard non polar	33892256
(1S)-Hydroxy-(2S)-glutathionyl-1,2-dihydronaphthalene,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)[C@@H](N)CCC(=N[C@@H](CS[C@H]1C=CC2=CC=CC=C2[C@@H]1O)C(O)=NCC(=O)O)O[Si](C)(C)C(C)(C)C	4248.4	Semi standard non polar	33892256
(1S)-Hydroxy-(2S)-glutathionyl-1,2-dihydronaphthalene,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)CN=C(O[Si](C)(C)C(C)(C)C)[C@H](CS[C@H]1C=CC2=CC=CC=C2[C@@H]1O)N=C(O)CC[C@H](N)C(=O)O	4257.3	Semi standard non polar	33892256
(1S)-Hydroxy-(2S)-glutathionyl-1,2-dihydronaphthalene,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)[C@@H](N)CCC(O)=N[C@@H](CS[C@H]1C=CC2=CC=CC=C2[C@@H]1O)C(=NCC(=O)O)O[Si](C)(C)C(C)(C)C	4225.5	Semi standard non polar	33892256
(1S)-Hydroxy-(2S)-glutathionyl-1,2-dihydronaphthalene,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CS[C@H]1C=CC2=CC=CC=C2[C@@H]1O)C(=NCC(=O)O)O[Si](C)(C)C(C)(C)C)C(=O)O	4309.2	Semi standard non polar	33892256
(1S)-Hydroxy-(2S)-glutathionyl-1,2-dihydronaphthalene,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC(=O)CN=C(O)[C@H](CS[C@H]1C=CC2=CC=CC=C2[C@@H]1O)N=C(O)CC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C	4299.6	Semi standard non polar	33892256
(1S)-Hydroxy-(2S)-glutathionyl-1,2-dihydronaphthalene,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CS[C@H]1C=CC2=CC=CC=C2[C@@H]1O)C(O)=NCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	4350.1	Semi standard non polar	33892256
(1S)-Hydroxy-(2S)-glutathionyl-1,2-dihydronaphthalene,2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CS[C@H]1C=CC2=CC=CC=C2[C@@H]1O)C(O)=NCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	4316.7	Semi standard non polar	33892256
(1S)-Hydroxy-(2S)-glutathionyl-1,2-dihydronaphthalene,2TBDMS,isomer #16	CC(C)(C)[Si](C)(C)N([C@@H](CCC(O)=N[C@@H](CS[C@H]1C=CC2=CC=CC=C2[C@@H]1O)C(O)=NCC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C	4462.7	Semi standard non polar	33892256
(1S)-Hydroxy-(2S)-glutathionyl-1,2-dihydronaphthalene,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(CC[C@H](N)C(=O)O)=N[C@@H](CS[C@H]1C=CC2=CC=CC=C2[C@@H]1O[Si](C)(C)C(C)(C)C)C(O)=NCC(=O)O	4211.9	Semi standard non polar	33892256
(1S)-Hydroxy-(2S)-glutathionyl-1,2-dihydronaphthalene,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(CC[C@H](N)C(=O)O)=N[C@@H](CS[C@H]1C=CC2=CC=CC=C2[C@@H]1O)C(=NCC(=O)O)O[Si](C)(C)C(C)(C)C	4237.0	Semi standard non polar	33892256
(1S)-Hydroxy-(2S)-glutathionyl-1,2-dihydronaphthalene,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)CN=C(O)[C@H](CS[C@H]1C=CC2=CC=CC=C2[C@@H]1O)N=C(CC[C@H](N)C(=O)O)O[Si](C)(C)C(C)(C)C	4288.7	Semi standard non polar	33892256
(1S)-Hydroxy-(2S)-glutathionyl-1,2-dihydronaphthalene,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=N[C@@H](CS[C@H]1C=CC2=CC=CC=C2[C@@H]1O)C(O)=NCC(=O)O)O[Si](C)(C)C(C)(C)C)C(=O)O	4320.7	Semi standard non polar	33892256
(1S)-Hydroxy-(2S)-glutathionyl-1,2-dihydronaphthalene,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)[C@@H](N)CCC(O)=N[C@@H](CS[C@H]1C=CC2=CC=CC=C2[C@@H]1O[Si](C)(C)C(C)(C)C)C(O)=NCC(=O)O	4202.2	Semi standard non polar	33892256
(1S)-Hydroxy-(2S)-glutathionyl-1,2-dihydronaphthalene,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=NCC(=O)O)[C@H](CS[C@H]1C=CC2=CC=CC=C2[C@@H]1O[Si](C)(C)C(C)(C)C)N=C(O)CC[C@H](N)C(=O)O	4186.2	Semi standard non polar	33892256
(1S)-Hydroxy-(2S)-glutathionyl-1,2-dihydronaphthalene,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)CN=C(O)[C@H](CS[C@H]1C=CC2=CC=CC=C2[C@@H]1O[Si](C)(C)C(C)(C)C)N=C(O)CC[C@H](N)C(=O)O	4241.0	Semi standard non polar	33892256
(1S)-Hydroxy-(2S)-glutathionyl-1,2-dihydronaphthalene,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CS[C@H]1C=CC2=CC=CC=C2[C@@H]1O[Si](C)(C)C(C)(C)C)C(O)=NCC(=O)O)C(=O)O	4246.5	Semi standard non polar	33892256
(1S)-Hydroxy-(2S)-glutathionyl-1,2-dihydronaphthalene,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)[C@@H](N)CCC(=N[C@@H](CS[C@H]1C=CC2=CC=CC=C2[C@@H]1O[Si](C)(C)C(C)(C)C)C(O)=NCC(=O)O)O[Si](C)(C)C(C)(C)C	4321.4	Semi standard non polar	33892256
(1S)-Hydroxy-(2S)-glutathionyl-1,2-dihydronaphthalene,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=N[C@@H](CS[C@H]1C=CC2=CC=CC=C2[C@@H]1O)C(O)=NCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=O)O	4452.8	Semi standard non polar	33892256
(1S)-Hydroxy-(2S)-glutathionyl-1,2-dihydronaphthalene,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(CC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N[C@@H](CS[C@H]1C=CC2=CC=CC=C2[C@@H]1O)C(O)=NCC(=O)O	4597.0	Semi standard non polar	33892256
(1S)-Hydroxy-(2S)-glutathionyl-1,2-dihydronaphthalene,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(=O)[C@@H](N)CCC(O)=N[C@@H](CS[C@H]1C=CC2=CC=CC=C2[C@@H]1O[Si](C)(C)C(C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C(C)(C)C	4285.5	Semi standard non polar	33892256
(1S)-Hydroxy-(2S)-glutathionyl-1,2-dihydronaphthalene,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC(=O)CN=C(O)[C@H](CS[C@H]1C=CC2=CC=CC=C2[C@@H]1O[Si](C)(C)C(C)(C)C)N=C(O)CC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C	4362.3	Semi standard non polar	33892256
(1S)-Hydroxy-(2S)-glutathionyl-1,2-dihydronaphthalene,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CS[C@H]1C=CC2=CC=CC=C2[C@@H]1O[Si](C)(C)C(C)(C)C)C(O)=NCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	4383.2	Semi standard non polar	33892256
(1S)-Hydroxy-(2S)-glutathionyl-1,2-dihydronaphthalene,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC(=O)CN=C(O[Si](C)(C)C(C)(C)C)[C@H](CS[C@H]1C=CC2=CC=CC=C2[C@@H]1O[Si](C)(C)C(C)(C)C)N=C(O)CC[C@H](N)C(=O)O	4310.0	Semi standard non polar	33892256
(1S)-Hydroxy-(2S)-glutathionyl-1,2-dihydronaphthalene,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CS[C@H]1C=CC2=CC=CC=C2[C@@H]1O[Si](C)(C)C(C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C(C)(C)C)C(=O)O	4367.1	Semi standard non polar	33892256
(1S)-Hydroxy-(2S)-glutathionyl-1,2-dihydronaphthalene,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CS[C@H]1C=CC2=CC=CC=C2[C@@H]1O[Si](C)(C)C(C)(C)C)C(O)=NCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	4405.1	Semi standard non polar	33892256
(1S)-Hydroxy-(2S)-glutathionyl-1,2-dihydronaphthalene,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)O[C@H]1C2=CC=CC=C2C=C[C@@H]1SC[C@H](N=C(O)CC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(O)=NCC(=O)O	4538.6	Semi standard non polar	33892256
(1S)-Hydroxy-(2S)-glutathionyl-1,2-dihydronaphthalene,3TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC(=O)CN=C(O[Si](C)(C)C(C)(C)C)[C@H](CS[C@H]1C=CC2=CC=CC=C2[C@@H]1O)N=C(O)CC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C	4336.5	Semi standard non polar	33892256
(1S)-Hydroxy-(2S)-glutathionyl-1,2-dihydronaphthalene,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)[C@@H](N)CCC(=N[C@@H](CS[C@H]1C=CC2=CC=CC=C2[C@@H]1O)C(=NCC(=O)O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4331.6	Semi standard non polar	33892256
(1S)-Hydroxy-(2S)-glutathionyl-1,2-dihydronaphthalene,3TBDMS,isomer #20	CC(C)(C)[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CS[C@H]1C=CC2=CC=CC=C2[C@@H]1O)C(=NCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=O)O	4428.9	Semi standard non polar	33892256
(1S)-Hydroxy-(2S)-glutathionyl-1,2-dihydronaphthalene,3TBDMS,isomer #21	CC(C)(C)[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CS[C@H]1C=CC2=CC=CC=C2[C@@H]1O)C(=NCC(=O)O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	4402.4	Semi standard non polar	33892256
(1S)-Hydroxy-(2S)-glutathionyl-1,2-dihydronaphthalene,3TBDMS,isomer #22	CC(C)(C)[Si](C)(C)OC(=NCC(=O)O)[C@H](CS[C@H]1C=CC2=CC=CC=C2[C@@H]1O)N=C(O)CC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4585.3	Semi standard non polar	33892256
(1S)-Hydroxy-(2S)-glutathionyl-1,2-dihydronaphthalene,3TBDMS,isomer #23	CC(C)(C)[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CS[C@H]1C=CC2=CC=CC=C2[C@@H]1O)C(O)=NCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	4454.0	Semi standard non polar	33892256
(1S)-Hydroxy-(2S)-glutathionyl-1,2-dihydronaphthalene,3TBDMS,isomer #24	CC(C)(C)[Si](C)(C)OC(=O)CN=C(O)[C@H](CS[C@H]1C=CC2=CC=CC=C2[C@@H]1O)N=C(O)CC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4623.3	Semi standard non polar	33892256
(1S)-Hydroxy-(2S)-glutathionyl-1,2-dihydronaphthalene,3TBDMS,isomer #25	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCC(O)=N[C@@H](CS[C@H]1C=CC2=CC=CC=C2[C@@H]1O)C(O)=NCC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4601.8	Semi standard non polar	33892256
(1S)-Hydroxy-(2S)-glutathionyl-1,2-dihydronaphthalene,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CN=C(O)[C@H](CS[C@H]1C=CC2=CC=CC=C2[C@@H]1O)N=C(CC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4378.4	Semi standard non polar	33892256
(1S)-Hydroxy-(2S)-glutathionyl-1,2-dihydronaphthalene,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=N[C@@H](CS[C@H]1C=CC2=CC=CC=C2[C@@H]1O)C(O)=NCC(=O)O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	4426.9	Semi standard non polar	33892256
(1S)-Hydroxy-(2S)-glutathionyl-1,2-dihydronaphthalene,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(CC[C@H](N)C(=O)O)=N[C@@H](CS[C@H]1C=CC2=CC=CC=C2[C@@H]1O[Si](C)(C)C(C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C(C)(C)C	4307.3	Semi standard non polar	33892256
(1S)-Hydroxy-(2S)-glutathionyl-1,2-dihydronaphthalene,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)CN=C(O)[C@H](CS[C@H]1C=CC2=CC=CC=C2[C@@H]1O[Si](C)(C)C(C)(C)C)N=C(CC[C@H](N)C(=O)O)O[Si](C)(C)C(C)(C)C	4351.6	Semi standard non polar	33892256
(1S)-Hydroxy-(2S)-glutathionyl-1,2-dihydronaphthalene,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=N[C@@H](CS[C@H]1C=CC2=CC=CC=C2[C@@H]1O[Si](C)(C)C(C)(C)C)C(O)=NCC(=O)O)O[Si](C)(C)C(C)(C)C)C(=O)O	4391.6	Semi standard non polar	33892256
(1S)-Hydroxy-(2S)-glutathionyl-1,2-dihydronaphthalene,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)CN=C(O[Si](C)(C)C(C)(C)C)[C@H](CS[C@H]1C=CC2=CC=CC=C2[C@@H]1O)N=C(CC[C@H](N)C(=O)O)O[Si](C)(C)C(C)(C)C	4352.6	Semi standard non polar	33892256
(1S)-Hydroxy-(2S)-glutathionyl-1,2-dihydronaphthalene,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=N[C@@H](CS[C@H]1C=CC2=CC=CC=C2[C@@H]1O)C(=NCC(=O)O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=O)O	4429.4	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 - (1S)-Hydroxy-(2S)-glutathionyl-1,2-dihydronaphthalene GC-MS (Non-derivatized) - 70eV, Positive	splash10-0002-3914600000-b40c96c8e2523516a20e	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (1S)-Hydroxy-(2S)-glutathionyl-1,2-dihydronaphthalene GC-MS (3 TMS) - 70eV, Positive	splash10-0v4i-8692067000-e2127d05e92a6967a052	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (1S)-Hydroxy-(2S)-glutathionyl-1,2-dihydronaphthalene GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (1S)-Hydroxy-(2S)-glutathionyl-1,2-dihydronaphthalene GC-MS (TBDMS_2_4) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (1S)-Hydroxy-(2S)-glutathionyl-1,2-dihydronaphthalene GC-MS (TBDMS_3_3) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (1S)-Hydroxy-(2S)-glutathionyl-1,2-dihydronaphthalene GC-MS (TBDMS_3_6) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (1S)-Hydroxy-(2S)-glutathionyl-1,2-dihydronaphthalene GC-MS (TBDMS_3_8) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (1S)-Hydroxy-(2S)-glutathionyl-1,2-dihydronaphthalene GC-MS (TBDMS_3_10) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (1S)-Hydroxy-(2S)-glutathionyl-1,2-dihydronaphthalene GC-MS ("(1S)-Hydroxy-(2S)-glutathionyl-1,2-dihydronaphthalene,2TBDMS,#4" TMS) - 70eV, Positive	Not Available	2021-10-14	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 - (1S)-Hydroxy-(2S)-glutathionyl-1,2-dihydronaphthalene 10V, Positive-QTOF	splash10-00e9-2126900000-1b7006b87834305a79f7	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1S)-Hydroxy-(2S)-glutathionyl-1,2-dihydronaphthalene 20V, Positive-QTOF	splash10-00di-9226100000-d8fd93086d00e09aaedc	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1S)-Hydroxy-(2S)-glutathionyl-1,2-dihydronaphthalene 40V, Positive-QTOF	splash10-00di-9321000000-9198956786ba979c68f9	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1S)-Hydroxy-(2S)-glutathionyl-1,2-dihydronaphthalene 10V, Negative-QTOF	splash10-0zir-0513900000-b60008cc9c9ba81f90a2	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1S)-Hydroxy-(2S)-glutathionyl-1,2-dihydronaphthalene 20V, Negative-QTOF	splash10-0a6r-0910000000-16406d930e33b85c278c	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1S)-Hydroxy-(2S)-glutathionyl-1,2-dihydronaphthalene 40V, Negative-QTOF	splash10-002f-1900000000-66a973bc3e3243bef84a	2015-09-15	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart 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

10128340

KEGG Compound ID

C14792

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11954045

PDB ID

Not Available

ChEBI ID

34000

Food Biomarker Ontology

Not Available

VMH ID

M00033

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

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 ]

Only showing the first 10 proteins. There are 19 proteins in total.

Show all enzymes and transporters

Enzymes

Enzyme Details

1. Glutathione S-transferase Mu 2

General function:: Involved in glutathione transferase activity
Specific function:: Conjugation of reduced glutathione to a wide number of exogenous and endogenous hydrophobic electrophiles.
Gene Name:: GSTM2
Uniprot ID:: P28161
Molecular weight:: 25744.395

Reactions

(1S,2R)-Naphthalene 1,2-oxide + Glutathione → (1S)-Hydroxy-(2S)-glutathionyl-1,2-dihydronaphthalene	details

Enzyme Details

2. Glutathione S-transferase Mu 1

General function:: Involved in glutathione transferase activity
Specific function:: Conjugation of reduced glutathione to a wide number of exogenous and endogenous hydrophobic electrophiles.
Gene Name:: GSTM1
Uniprot ID:: P09488
Molecular weight:: 25711.555

Reactions

(1S,2R)-Naphthalene 1,2-oxide + Glutathione → (1S)-Hydroxy-(2S)-glutathionyl-1,2-dihydronaphthalene	details

Enzyme Details

3. Glutathione S-transferase kappa 1

General function:: Involved in protein disulfide oxidoreductase activity
Specific function:: Significant glutathione conjugating activity is found only with the model substrate, 1-chloro-2,4-dinitrobenzene (CDNB).
Gene Name:: GSTK1
Uniprot ID:: Q9Y2Q3
Molecular weight:: 31565.605

Reactions

(1S,2R)-Naphthalene 1,2-oxide + Glutathione → (1S)-Hydroxy-(2S)-glutathionyl-1,2-dihydronaphthalene	details

Enzyme Details

4. Microsomal glutathione S-transferase 3

General function:: Involved in glutathione transferase activity
Specific function:: Also functions as a glutathione peroxidase.
Gene Name:: MGST3
Uniprot ID:: O14880
Molecular weight:: 16516.185

Reactions

(1S,2R)-Naphthalene 1,2-oxide + Glutathione → (1S)-Hydroxy-(2S)-glutathionyl-1,2-dihydronaphthalene	details

Enzyme Details

5. Glutathione S-transferase Mu 3

General function:: Involved in glutathione transferase activity
Specific function:: Conjugation of reduced glutathione to a wide number of exogenous and endogenous hydrophobic electrophiles. May govern uptake and detoxification of both endogenous compounds and xenobiotics at the testis and brain blood barriers.
Gene Name:: GSTM3
Uniprot ID:: P21266
Molecular weight:: 26559.32

Reactions

(1S,2R)-Naphthalene 1,2-oxide + Glutathione → (1S)-Hydroxy-(2S)-glutathionyl-1,2-dihydronaphthalene	details

Enzyme Details

6. Glutathione S-transferase A1

General function:: Involved in glutathione transferase activity
Specific function:: Conjugation of reduced glutathione to a wide number of exogenous and endogenous hydrophobic electrophiles.
Gene Name:: GSTA1
Uniprot ID:: P08263
Molecular weight:: 25630.785

Reactions

(1S,2R)-Naphthalene 1,2-oxide + Glutathione → (1S)-Hydroxy-(2S)-glutathionyl-1,2-dihydronaphthalene	details

Enzyme Details

7. Microsomal glutathione S-transferase 1

General function:: Involved in glutathione transferase activity
Specific function:: Conjugation of reduced glutathione to a wide number of exogenous and endogenous hydrophobic electrophiles. Has a wide substrate specificity.
Gene Name:: MGST1
Uniprot ID:: P10620
Molecular weight:: 17598.45

Reactions

(1S,2R)-Naphthalene 1,2-oxide + Glutathione → (1S)-Hydroxy-(2S)-glutathionyl-1,2-dihydronaphthalene	details

Enzyme Details

8. Glutathione S-transferase Mu 4

General function:: Involved in glutathione transferase activity
Specific function:: Conjugation of reduced glutathione to a wide number of exogenous and endogenous hydrophobic electrophiles. Active on 1-chloro-2,4-dinitrobenzene.
Gene Name:: GSTM4
Uniprot ID:: Q03013
Molecular weight:: 25561.095

Reactions

(1S,2R)-Naphthalene 1,2-oxide + Glutathione → (1S)-Hydroxy-(2S)-glutathionyl-1,2-dihydronaphthalene	details

Enzyme Details

9. Glutathione S-transferase Mu 5

General function:: Involved in glutathione transferase activity
Specific function:: Conjugation of reduced glutathione to a wide number of exogenous and endogenous hydrophobic electrophiles.
Gene Name:: GSTM5
Uniprot ID:: P46439
Molecular weight:: 25674.455

Reactions

(1S,2R)-Naphthalene 1,2-oxide + Glutathione → (1S)-Hydroxy-(2S)-glutathionyl-1,2-dihydronaphthalene	details

Enzyme Details

10. Microsomal glutathione S-transferase 2

General function:: Involved in enzyme activator activity
Specific function:: Can catalyze the production of LTC4 from LTA4 and reduced glutathione. Can catalyze the conjugation of 1-chloro-2,4-dinitrobenzene with reduced glutathione.
Gene Name:: MGST2
Uniprot ID:: Q99735
Molecular weight:: 16620.4

Reactions

(1S,2R)-Naphthalene 1,2-oxide + Glutathione → (1S)-Hydroxy-(2S)-glutathionyl-1,2-dihydronaphthalene	details

Only showing the first 10 proteins. There are 19 proteins in total.

Show all enzymes and transporters

Showing metabocard for (1S)-Hydroxy-(2S)-glutathionyl-1,2-dihydronaphthalene (HMDB0060302)

MOL for HMDB0060302 ((1S)-Hydroxy-(2S)-glutathionyl-1,2-dihydronaphthalene)

3D MOL for HMDB0060302 ((1S)-Hydroxy-(2S)-glutathionyl-1,2-dihydronaphthalene)

3D SDF for HMDB0060302 ((1S)-Hydroxy-(2S)-glutathionyl-1,2-dihydronaphthalene)

3D-SDF for HMDB0060302 ((1S)-Hydroxy-(2S)-glutathionyl-1,2-dihydronaphthalene)

PDB for HMDB0060302 ((1S)-Hydroxy-(2S)-glutathionyl-1,2-dihydronaphthalene)

3D PDB for HMDB0060302 ((1S)-Hydroxy-(2S)-glutathionyl-1,2-dihydronaphthalene)

SMILES for HMDB0060302 ((1S)-Hydroxy-(2S)-glutathionyl-1,2-dihydronaphthalene)

INCHI for HMDB0060302 ((1S)-Hydroxy-(2S)-glutathionyl-1,2-dihydronaphthalene)

Structure for HMDB0060302 ((1S)-Hydroxy-(2S)-glutathionyl-1,2-dihydronaphthalene)

3D Structure for HMDB0060302 ((1S)-Hydroxy-(2S)-glutathionyl-1,2-dihydronaphthalene)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

Enzymes

Reactions

Reactions

Reactions

Reactions

Reactions

Reactions

Reactions

Reactions

Reactions

Reactions