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

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-05-17 01:01:47 UTC

Update Date

2022-03-07 03:17:44 UTC

HMDB ID

HMDB0060423

Secondary Accession Numbers

HMDB60423

Metabolite Identification

Common Name

7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene

Description

7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene belongs to the class of organic compounds known as gluco/mineralocorticoids, progestogins and derivatives. These are steroids with a structure based on a hydroxylated prostane moiety. 7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene is a very strong basic compound (based on its pKa).

Structure

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


  Mrv0541 08131209272D          

 45 49  0  0  0  0            999 V2000
   -0.8101    1.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5401    2.2736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2700    0.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5401    3.2091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3502    3.3650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0802    0.4027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8903    0.5586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5106    0.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6414    4.7682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3207    1.0264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8313    4.6123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7004    2.8973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3714    1.8059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6709    2.7414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2700    2.4296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5401    1.0264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8903    2.7414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9705    1.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1604    1.3382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2405    2.2736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9115    5.5478    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4811    2.8973    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5908    1.8059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5612    3.8327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1815    1.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8101    1.8059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6203    1.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0507    2.4296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0212    2.2736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7216    5.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3714    6.1714    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8313    2.4296    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7511    3.6768    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1013    3.2091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4516    2.7414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7216    1.3382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3207    3.2091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7511    1.4941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9917    6.4832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2617    5.0800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4009    1.9618    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.4516    4.9241    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2110    2.1177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1308    1.1823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5106    3.0532    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
  5  4  2  0  0  0  0
  7  6  2  0  0  0  0
 10  8  2  0  0  0  0
 11  9  1  0  0  0  0
 15  2  1  0  0  0  0
 15  4  1  0  0  0  0
 16  3  2  0  0  0  0
 16  6  1  0  0  0  0
 17  5  1  0  0  0  0
 17 12  1  0  0  0  0
 18  8  1  0  0  0  0
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 19 18  2  0  0  0  0
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 20 18  1  0  0  0  0
 21  9  1  0  0  0  0
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 27 19  1  0  0  0  0
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 28 23  1  0  0  0  0
 29 22  1  0  0  0  0
 30 21  1  0  0  0  0
 21 31  1  1  0  0  0
 32 13  1  4  0  0  0
 32 29  2  0  0  0  0
 22 33  1  1  0  0  0
 33 24  2  0  0  0  0
 24 34  1  4  0  0  0
 35 25  2  0  0  0  0
 36 25  1  0  0  0  0
 37 28  1  0  0  0  0
 38 29  1  0  0  0  0
 39 30  2  0  0  0  0
 40 30  1  0  0  0  0
 41 14  1  0  0  0  0
 41 23  1  0  0  0  0
 21 42  1  1  0  0  0
 22 43  1  1  0  0  0
 44 23  1  0  0  0  0
 45 28  1  0  0  0  0
M  END

HMDB0060423
     RDKit          3D
7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene
 70 74  0  0  0  0  0  0  0  0999 V2000
   -5.7971    2.9396   -0.2561 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4599    2.0267    0.5992 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8589    0.6956    0.8055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6710   -0.2075   -0.3439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8013    0.3448   -1.3963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3658    1.3438   -2.2255 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6140    0.0356   -1.6479 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6898   -0.8687   -1.1042 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0704   -0.3944    0.2040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1902    1.1710   -0.0435 S   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0244   -2.8704    0.2038 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4194   -4.2217    0.4402 C   0  0  0  0  0  0  0  0  0  0  0  0
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 35 67  1  0
 35 68  1  0
 38 69  1  0
 41 70  1  0
M  END


  Mrv0541 08131209272D          

 45 49  0  0  0  0            999 V2000
   -0.8101    1.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5401    2.2736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3502    3.3650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6414    4.7682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3207    1.0264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8313    4.6123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7004    2.8973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3714    1.8059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0507    2.4296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8313    2.4296    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7511    3.6768    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1013    3.2091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4516    2.7414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7216    1.3382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3207    3.2091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7511    1.4941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9917    6.4832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2617    5.0800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4009    1.9618    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.4516    4.9241    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2110    2.1177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1308    1.1823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5106    3.0532    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
  5  4  2  0  0  0  0
  7  6  2  0  0  0  0
 10  8  2  0  0  0  0
 11  9  1  0  0  0  0
 15  2  1  0  0  0  0
 15  4  1  0  0  0  0
 16  3  2  0  0  0  0
 16  6  1  0  0  0  0
 17  5  1  0  0  0  0
 17 12  1  0  0  0  0
 18  8  1  0  0  0  0
 19  7  1  0  0  0  0
 19 18  2  0  0  0  0
 20 12  2  0  0  0  0
 20 18  1  0  0  0  0
 21  9  1  0  0  0  0
 22 14  1  0  0  0  0
 23 10  1  0  0  0  0
 24 11  1  0  0  0  0
 25 13  1  0  0  0  0
 26 15  2  0  0  0  0
 26 16  1  0  0  0  0
 27 17  2  0  0  0  0
 27 19  1  0  0  0  0
 27 26  1  0  0  0  0
 28 20  1  0  0  0  0
 28 23  1  0  0  0  0
 29 22  1  0  0  0  0
 30 21  1  0  0  0  0
 21 31  1  1  0  0  0
 32 13  1  4  0  0  0
 32 29  2  0  0  0  0
 22 33  1  1  0  0  0
 33 24  2  0  0  0  0
 24 34  1  4  0  0  0
 35 25  2  0  0  0  0
 36 25  1  0  0  0  0
 37 28  1  0  0  0  0
 38 29  1  0  0  0  0
 39 30  2  0  0  0  0
 40 30  1  0  0  0  0
 41 14  1  0  0  0  0
 41 23  1  0  0  0  0
 21 42  1  1  0  0  0
 22 43  1  1  0  0  0
 44 23  1  0  0  0  0
 45 28  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0060423

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@](N)(CCC(O)=N[C@@]([H])(CSC1([H])C=CC2=C3C=CC4=CC=CC5=C4C3=C(C=C5)C=C2C1([H])O)C(O)=NCC(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H29N3O7S/c31-21(30(39)40)9-11-24(34)33-22(29(38)32-13-25(35)36)14-41-23-10-8-18-19-7-6-16-3-1-2-15-4-5-17(27(19)26(15)16)12-20(18)28(23)37/h1-8,10,12,21-23,28,37H,9,11,13-14,31H2,(H,32,38)(H,33,34)(H,35,36)(H,39,40)/t21-,22-,23?,28?/m0/s1

> <INCHI_KEY>
GODDWIDSELPRPA-QMIJOYDGSA-N

> <FORMULA>
C30H29N3O7S

> <MOLECULAR_WEIGHT>
575.632

> <EXACT_MASS>
575.172620987

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
59.37784323838076

> <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-({6-hydroxypentacyclo[10.6.2.0²,⁷.0⁹,¹⁹.0¹⁶,²⁰]icosa-1,3,7,9(19),10,12(20),13,15,17-nonaen-5-yl}sulfanyl)ethyl]-C-hydroxycarbonimidoyl}butanoic acid

> <ALOGPS_LOGP>
0.06

> <JCHEM_LOGP>
0.6500919563170785

> <ALOGPS_LOGS>
-5.41

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.6249847818789416

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.9988333995179182

> <JCHEM_PKA_STRONGEST_BASIC>
9.539184188617444

> <JCHEM_POLAR_SURFACE_AREA>
186.02999999999997

> <JCHEM_REFRACTIVITY>
154.76780000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.23e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-4-{[(1R)-1-(carboxymethyl-C-hydroxycarbonimidoyl)-2-({6-hydroxypentacyclo[10.6.2.0²,⁷.0⁹,¹⁹.0¹⁶,²⁰]icosa-1,3,7,9(19),10,12(20),13,15,17-nonaen-5-yl}sulfanyl)ethyl]-C-hydroxycarbonimidoyl}butanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0060423
     RDKit          3D
7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene
 70 74  0  0  0  0  0  0  0  0999 V2000
   -5.7971    2.9396   -0.2561 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4599    2.0267    0.5992 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8589    0.6956    0.8055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6710   -0.2075   -0.3439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8013    0.3448   -1.3963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3658    1.3438   -2.2255 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6140    0.0356   -1.6479 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6898   -0.8687   -1.1042 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0704   -0.3944    0.2040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1902    1.1710   -0.0435 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2262    0.8390   -1.1392 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9285    2.1019   -1.3628 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1913    2.3666   -1.1176 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0398    1.3369   -0.5628 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4715    0.1174   -0.3170 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2616   -0.8986    0.2158 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5938   -0.7011    0.4979 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3804   -1.7153    1.0290 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7033   -1.5273    1.3117 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2661   -0.3073    1.0643 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5959   -0.0407    1.3234 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1950    1.1762    1.0865 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4051    2.1654    0.5625 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0530    1.9474    0.2820 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3007    2.9614   -0.2403 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9405    2.7741   -0.5329 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3726    1.5517   -0.2861 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1610    0.5342    0.2467 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4998    0.7174    0.5351 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0625   -0.2397   -0.5648 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0775   -1.3214   -1.4702 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1152   -2.2609   -0.9319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6286   -2.9225   -2.0483 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0244   -2.8704    0.2038 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4194   -4.2217    0.4402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2796   -5.1737    0.4086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0982   -4.8127    0.1954 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5326   -6.5169    0.6236 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5827    2.6590    1.9635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1136    3.7985    2.1375 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1937    2.0153    3.0095 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1237    3.5865    0.2315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4242    3.5618   -0.8094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5345    1.9673    0.2393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8800    0.8088    1.3703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5064    0.1735    1.5818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6312   -0.5996   -0.7675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1561   -1.1514    0.0060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9443    1.6866   -3.0539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8113   -0.9192   -1.8275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3150   -1.1526    0.4918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8003   -0.3325    1.0212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2319    0.5324   -2.1195 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3232    2.9165   -1.7843 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5515    3.3575   -1.3436 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8531   -1.8829    0.4272 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9180   -2.6711    1.2170 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2966   -2.3173    1.7204 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1999   -0.8291    1.7341 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2470    1.3424    1.3064 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8698    3.1208    0.3749 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7205    3.9379   -0.4463 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3734    3.5719   -0.9375 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6589   -0.6806    0.3894 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4901   -1.0059   -2.2970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0877   -3.6511   -2.4969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8243   -4.2706    1.4899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2414   -4.5713   -0.2133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0243   -7.0431   -0.0677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1853    1.8959    3.0820 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  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 15 30  1  0
 30 31  1  0
  8 32  1  0
 32 33  1  0
 32 34  2  3
 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
 30 11  1  0
 27 14  1  0
 28 17  1  0
 29 20  1  0
 29 24  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
  6 49  1  0
  8 50  1  6
  9 51  1  0
  9 52  1  0
 11 53  1  0
 12 54  1  0
 13 55  1  0
 16 56  1  0
 18 57  1  0
 19 58  1  0
 21 59  1  0
 22 60  1  0
 23 61  1  0
 25 62  1  0
 26 63  1  0
 30 64  1  0
 31 65  1  0
 33 66  1  0
 35 67  1  0
 35 68  1  0
 38 69  1  0
 41 70  1  0
M  END

HEADER    PROTEIN                                 13-AUG-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-AUG-12         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   31  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   32  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   33  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   34  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   41  S   UNK     0       0.000   0.000   0.000  0.00  0.00           S+0
HETATM   42  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   43  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   44  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   45  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
CONECT    1    2    3                                                       
CONECT    2    1   15                                                       
CONECT    3    1   16                                                       
CONECT    4    5   15                                                       
CONECT    5    4   17                                                       
CONECT    6    7   16                                                       
CONECT    7    6   19                                                       
CONECT    8   10   18                                                       
CONECT    9   11   21                                                       
CONECT   10    8   23                                                       
CONECT   11    9   24                                                       
CONECT   12   17   20                                                       
CONECT   13   25   32                                                       
CONECT   14   22   41                                                       
CONECT   15    2    4   26                                                  
CONECT   16    3    6   26                                                  
CONECT   17    5   12   27                                                  
CONECT   18    8   19   20                                                  
CONECT   19    7   18   27                                                  
CONECT   20   12   18   28                                                  
CONECT   21    9   30   31   42                                             
CONECT   22   14   29   33   43                                             
CONECT   23   10   28   41   44                                             
CONECT   24   11   33   34                                                  
CONECT   25   13   35   36                                                  
CONECT   26   15   16   27                                                  
CONECT   27   17   19   26                                                  
CONECT   28   20   23   37   45                                             
CONECT   29   22   32   38                                                  
CONECT   30   21   39   40                                                  
CONECT   31   21                                                            
CONECT   32   13   29                                                       
CONECT   33   22   24                                                       
CONECT   34   24                                                            
CONECT   35   25                                                            
CONECT   36   25                                                            
CONECT   37   28                                                            
CONECT   38   29                                                            
CONECT   39   30                                                            
CONECT   40   30                                                            
CONECT   41   14   23                                                       
CONECT   42   21                                                            
CONECT   43   22                                                            
CONECT   44   23                                                            
CONECT   45   28                                                            
MASTER        0    0    0    0    0    0    0    0   45    0   98    0
END

COMPND    HMDB0060423
HETATM    1  N1  UNL     1      -5.797   2.940  -0.256  1.00  0.00           N  
HETATM    2  C1  UNL     1      -6.460   2.027   0.599  1.00  0.00           C  
HETATM    3  C2  UNL     1      -5.859   0.696   0.805  1.00  0.00           C  
HETATM    4  C3  UNL     1      -5.671  -0.207  -0.344  1.00  0.00           C  
HETATM    5  C4  UNL     1      -4.801   0.345  -1.396  1.00  0.00           C  
HETATM    6  O1  UNL     1      -5.366   1.344  -2.225  1.00  0.00           O  
HETATM    7  N2  UNL     1      -3.614   0.036  -1.648  1.00  0.00           N  
HETATM    8  C5  UNL     1      -2.690  -0.869  -1.104  1.00  0.00           C  
HETATM    9  C6  UNL     1      -2.070  -0.394   0.204  1.00  0.00           C  
HETATM   10  S1  UNL     1      -1.190   1.171  -0.043  1.00  0.00           S  
HETATM   11  C7  UNL     1       0.226   0.839  -1.139  1.00  0.00           C  
HETATM   12  C8  UNL     1       0.929   2.102  -1.363  1.00  0.00           C  
HETATM   13  C9  UNL     1       2.191   2.367  -1.118  1.00  0.00           C  
HETATM   14  C10 UNL     1       3.040   1.337  -0.563  1.00  0.00           C  
HETATM   15  C11 UNL     1       2.471   0.117  -0.317  1.00  0.00           C  
HETATM   16  C12 UNL     1       3.262  -0.899   0.216  1.00  0.00           C  
HETATM   17  C13 UNL     1       4.594  -0.701   0.498  1.00  0.00           C  
HETATM   18  C14 UNL     1       5.380  -1.715   1.029  1.00  0.00           C  
HETATM   19  C15 UNL     1       6.703  -1.527   1.312  1.00  0.00           C  
HETATM   20  C16 UNL     1       7.266  -0.307   1.064  1.00  0.00           C  
HETATM   21  C17 UNL     1       8.596  -0.041   1.323  1.00  0.00           C  
HETATM   22  C18 UNL     1       9.195   1.176   1.086  1.00  0.00           C  
HETATM   23  C19 UNL     1       8.405   2.165   0.563  1.00  0.00           C  
HETATM   24  C20 UNL     1       7.053   1.947   0.282  1.00  0.00           C  
HETATM   25  C21 UNL     1       6.301   2.961  -0.240  1.00  0.00           C  
HETATM   26  C22 UNL     1       4.941   2.774  -0.533  1.00  0.00           C  
HETATM   27  C23 UNL     1       4.373   1.552  -0.286  1.00  0.00           C  
HETATM   28  C24 UNL     1       5.161   0.534   0.247  1.00  0.00           C  
HETATM   29  C25 UNL     1       6.500   0.717   0.535  1.00  0.00           C  
HETATM   30  C26 UNL     1       1.062  -0.240  -0.565  1.00  0.00           C  
HETATM   31  O2  UNL     1       1.078  -1.321  -1.470  1.00  0.00           O  
HETATM   32  C27 UNL     1      -3.115  -2.261  -0.932  1.00  0.00           C  
HETATM   33  O3  UNL     1      -3.629  -2.922  -2.048  1.00  0.00           O  
HETATM   34  N3  UNL     1      -3.024  -2.870   0.204  1.00  0.00           N  
HETATM   35  C28 UNL     1      -3.419  -4.222   0.440  1.00  0.00           C  
HETATM   36  C29 UNL     1      -2.280  -5.174   0.409  1.00  0.00           C  
HETATM   37  O4  UNL     1      -1.098  -4.813   0.195  1.00  0.00           O  
HETATM   38  O5  UNL     1      -2.533  -6.517   0.624  1.00  0.00           O  
HETATM   39  C30 UNL     1      -6.583   2.659   1.964  1.00  0.00           C  
HETATM   40  O6  UNL     1      -6.114   3.798   2.137  1.00  0.00           O  
HETATM   41  O7  UNL     1      -7.194   2.015   3.009  1.00  0.00           O  
HETATM   42  H1  UNL     1      -5.124   3.586   0.232  1.00  0.00           H  
HETATM   43  H2  UNL     1      -6.424   3.562  -0.809  1.00  0.00           H  
HETATM   44  H3  UNL     1      -7.534   1.967   0.239  1.00  0.00           H  
HETATM   45  H4  UNL     1      -4.880   0.809   1.370  1.00  0.00           H  
HETATM   46  H5  UNL     1      -6.506   0.174   1.582  1.00  0.00           H  
HETATM   47  H6  UNL     1      -6.631  -0.600  -0.767  1.00  0.00           H  
HETATM   48  H7  UNL     1      -5.156  -1.151   0.006  1.00  0.00           H  
HETATM   49  H8  UNL     1      -4.944   1.687  -3.054  1.00  0.00           H  
HETATM   50  H9  UNL     1      -1.811  -0.919  -1.827  1.00  0.00           H  
HETATM   51  H10 UNL     1      -1.315  -1.153   0.492  1.00  0.00           H  
HETATM   52  H11 UNL     1      -2.800  -0.333   1.021  1.00  0.00           H  
HETATM   53  H12 UNL     1      -0.232   0.532  -2.119  1.00  0.00           H  
HETATM   54  H13 UNL     1       0.323   2.916  -1.784  1.00  0.00           H  
HETATM   55  H14 UNL     1       2.551   3.358  -1.344  1.00  0.00           H  
HETATM   56  H15 UNL     1       2.853  -1.883   0.427  1.00  0.00           H  
HETATM   57  H16 UNL     1       4.918  -2.671   1.217  1.00  0.00           H  
HETATM   58  H17 UNL     1       7.297  -2.317   1.720  1.00  0.00           H  
HETATM   59  H18 UNL     1       9.200  -0.829   1.734  1.00  0.00           H  
HETATM   60  H19 UNL     1      10.247   1.342   1.306  1.00  0.00           H  
HETATM   61  H20 UNL     1       8.870   3.121   0.375  1.00  0.00           H  
HETATM   62  H21 UNL     1       6.721   3.938  -0.446  1.00  0.00           H  
HETATM   63  H22 UNL     1       4.373   3.572  -0.938  1.00  0.00           H  
HETATM   64  H23 UNL     1       0.659  -0.681   0.389  1.00  0.00           H  
HETATM   65  H24 UNL     1       1.490  -1.006  -2.297  1.00  0.00           H  
HETATM   66  H25 UNL     1      -3.088  -3.651  -2.497  1.00  0.00           H  
HETATM   67  H26 UNL     1      -3.824  -4.271   1.490  1.00  0.00           H  
HETATM   68  H27 UNL     1      -4.241  -4.571  -0.213  1.00  0.00           H  
HETATM   69  H28 UNL     1      -3.024  -7.043  -0.068  1.00  0.00           H  
HETATM   70  H29 UNL     1      -8.185   1.896   3.082  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    7    7
CONECT    6   49
CONECT    7    8
CONECT    8    9   32   50
CONECT    9   10   51   52
CONECT   10   11
CONECT   11   12   30   53
CONECT   12   13   13   54
CONECT   13   14   55
CONECT   14   15   15   27
CONECT   15   16   30
CONECT   16   17   17   56
CONECT   17   18   28
CONECT   18   19   19   57
CONECT   19   20   58
CONECT   20   21   21   29
CONECT   21   22   59
CONECT   22   23   23   60
CONECT   23   24   61
CONECT   24   25   25   29
CONECT   25   26   62
CONECT   26   27   27   63
CONECT   27   28
CONECT   28   29   29
CONECT   30   31   64
CONECT   31   65
CONECT   32   33   34   34
CONECT   33   66
CONECT   34   35
CONECT   35   36   67   68
CONECT   36   37   37   38
CONECT   38   69
CONECT   39   40   40   41
CONECT   41   70
END

HMDB0060423
     RDKit          3D
7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene
 70 74  0  0  0  0  0  0  0  0999 V2000
   -5.7971    2.9396   -0.2561 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4599    2.0267    0.5992 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8589    0.6956    0.8055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6710   -0.2075   -0.3439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8013    0.3448   -1.3963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3658    1.3438   -2.2255 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6140    0.0356   -1.6479 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6898   -0.8687   -1.1042 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0704   -0.3944    0.2040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1902    1.1710   -0.0435 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2262    0.8390   -1.1392 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9285    2.1019   -1.3628 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1913    2.3666   -1.1176 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0398    1.3369   -0.5628 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4715    0.1174   -0.3170 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2616   -0.8986    0.2158 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5938   -0.7011    0.4979 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3804   -1.7153    1.0290 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7033   -1.5273    1.3117 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2661   -0.3073    1.0643 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5959   -0.0407    1.3234 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1950    1.1762    1.0865 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4051    2.1654    0.5625 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0530    1.9474    0.2820 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3007    2.9614   -0.2403 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9405    2.7741   -0.5329 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3726    1.5517   -0.2861 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1610    0.5342    0.2467 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4998    0.7174    0.5351 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0625   -0.2397   -0.5648 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0775   -1.3214   -1.4702 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1152   -2.2609   -0.9319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6286   -2.9225   -2.0483 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0244   -2.8704    0.2038 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4194   -4.2217    0.4402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2796   -5.1737    0.4086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0982   -4.8127    0.1954 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5326   -6.5169    0.6236 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5827    2.6590    1.9635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1136    3.7985    2.1375 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1937    2.0153    3.0095 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1237    3.5865    0.2315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4242    3.5618   -0.8094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5345    1.9673    0.2393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8800    0.8088    1.3703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5064    0.1735    1.5818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6312   -0.5996   -0.7675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1561   -1.1514    0.0060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9443    1.6866   -3.0539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8113   -0.9192   -1.8275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3150   -1.1526    0.4918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8003   -0.3325    1.0212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2319    0.5324   -2.1195 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3232    2.9165   -1.7843 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5515    3.3575   -1.3436 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8531   -1.8829    0.4272 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9180   -2.6711    1.2170 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2966   -2.3173    1.7204 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1999   -0.8291    1.7341 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2470    1.3424    1.3064 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8698    3.1208    0.3749 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7205    3.9379   -0.4463 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3734    3.5719   -0.9375 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6589   -0.6806    0.3894 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4901   -1.0059   -2.2970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0877   -3.6511   -2.4969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8243   -4.2706    1.4899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2414   -4.5713   -0.2133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0243   -7.0431   -0.0677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1853    1.8959    3.0820 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  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 15 30  1  0
 30 31  1  0
  8 32  1  0
 32 33  1  0
 32 34  2  3
 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
 30 11  1  0
 27 14  1  0
 28 17  1  0
 29 20  1  0
 29 24  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
  6 49  1  0
  8 50  1  6
  9 51  1  0
  9 52  1  0
 11 53  1  0
 12 54  1  0
 13 55  1  0
 16 56  1  0
 18 57  1  0
 19 58  1  0
 21 59  1  0
 22 60  1  0
 23 61  1  0
 25 62  1  0
 26 63  1  0
 30 64  1  0
 31 65  1  0
 33 66  1  0
 35 67  1  0
 35 68  1  0
 38 69  1  0
 41 70  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₀H₂₉N₃O₇S

Average Molecular Weight

575.632

Monoisotopic Molecular Weight

575.172620987

IUPAC Name

(2S)-2-amino-4-{[(1R)-1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-({6-hydroxypentacyclo[10.6.2.0²,⁷.0⁹,¹⁹.0¹⁶,²⁰]icosa-1,3,7,9(19),10,12(20),13,15,17-nonaen-5-yl}sulfanyl)ethyl]-C-hydroxycarbonimidoyl}butanoic acid

Traditional Name

(2S)-2-amino-4-{[(1R)-1-(carboxymethyl-C-hydroxycarbonimidoyl)-2-({6-hydroxypentacyclo[10.6.2.0²,⁷.0⁹,¹⁹.0¹⁶,²⁰]icosa-1,3,7,9(19),10,12(20),13,15,17-nonaen-5-yl}sulfanyl)ethyl]-C-hydroxycarbonimidoyl}butanoic acid

CAS Registry Number

Not Available

SMILES

[H][C@](N)(CCC(O)=N[C@@]([H])(CSC1([H])C=CC2=C3C=CC4=CC=CC5=C4C3=C(C=C5)C=C2C1([H])O)C(O)=NCC(O)=O)C(O)=O

InChI Identifier

InChI=1S/C30H29N3O7S/c31-21(30(39)40)9-11-24(34)33-22(29(38)32-13-25(35)36)14-41-23-10-8-18-19-7-6-16-3-1-2-15-4-5-17(27(19)26(15)16)12-20(18)28(23)37/h1-8,10,12,21-23,28,37H,9,11,13-14,31H2,(H,32,38)(H,33,34)(H,35,36)(H,39,40)/t21-,22-,23?,28?/m0/s1

InChI Key

GODDWIDSELPRPA-QMIJOYDGSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as gluco/mineralocorticoids, progestogins and derivatives. These are steroids with a structure based on a hydroxylated prostane moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Pregnane steroids

Direct Parent

Gluco/mineralocorticoids, progestogins and derivatives

Alternative Parents

Substituents

Progestogin-skeleton
20-oxosteroid
3-hydroxy-delta-5-steroid
3-hydroxysteroid
7-hydroxysteroid
3-beta-hydroxysteroid
3-beta-hydroxy-delta-5-steroid
Oxosteroid
Hydroxysteroid
Delta-5-steroid
Cyclic alcohol
Secondary alcohol
Ketone
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Carbonyl group
Alcohol
Organic oxide
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

corticosteroid hormone (CHEBI:81467 )

Ontology

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	0.0022 g/L	ALOGPS
logP	0.06	ALOGPS
logP	0.65	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	2	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	154.77 m³·mol⁻¹	ChemAxon
Polarizability	59.38 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	227.779	31661259
DarkChem	[M-H]-	215.38	31661259
DeepCCS	[M+H]+	235.177	30932474
DeepCCS	[M-H]-	233.271	30932474
DeepCCS	[M-2H]-	266.511	30932474
DeepCCS	[M+Na]+	240.984	30932474
AllCCS	[M+H]+	228.3	32859911
AllCCS	[M+H-H2O]+	227.3	32859911
AllCCS	[M+NH4]+	229.2	32859911
AllCCS	[M+Na]+	229.5	32859911
AllCCS	[M-H]-	216.9	32859911
AllCCS	[M+Na-2H]-	218.8	32859911
AllCCS	[M+HCOO]-	221.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene	[H][C@](N)(CCC(O)=N[C@@]([H])(CSC1([H])C=CC2=C3C=CC4=CC=CC5=C4C3=C(C=C5)C=C2C1([H])O)C(O)=NCC(O)=O)C(O)=O	6270.6	Standard polar	33892256
7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene	[H][C@](N)(CCC(O)=N[C@@]([H])(CSC1([H])C=CC2=C3C=CC4=CC=CC5=C4C3=C(C=C5)C=C2C1([H])O)C(O)=NCC(O)=O)C(O)=O	4198.4	Standard non polar	33892256
7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene	[H][C@](N)(CCC(O)=N[C@@]([H])(CSC1([H])C=CC2=C3C=CC4=CC=CC5=C4C3=C(C=C5)C=C2C1([H])O)C(O)=NCC(O)=O)C(O)=O	5713.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene,1TMS,isomer #1	C[Si](C)(C)OC(CC[C@H](N)C(=O)O)=N[C@@H](CSC1C=CC2=C(C=C3C=CC4=CC=CC5=CC=C2C3=C45)C1O)C(O)=NCC(=O)O	5425.1	Semi standard non polar	33892256
7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene,1TMS,isomer #2	C[Si](C)(C)OC1C2=CC3=CC=C4C=CC=C5C=CC(=C2C=CC1SC[C@H](N=C(O)CC[C@H](N)C(=O)O)C(O)=NCC(=O)O)C3=C45	5400.8	Semi standard non polar	33892256
7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene,1TMS,isomer #3	C[Si](C)(C)OC(=NCC(=O)O)[C@H](CSC1C=CC2=C(C=C3C=CC4=CC=CC5=CC=C2C3=C45)C1O)N=C(O)CC[C@H](N)C(=O)O	5402.0	Semi standard non polar	33892256
7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene,1TMS,isomer #4	C[Si](C)(C)OC(=O)CN=C(O)[C@H](CSC1C=CC2=C(C=C3C=CC4=CC=CC5=CC=C2C3=C45)C1O)N=C(O)CC[C@H](N)C(=O)O	5425.1	Semi standard non polar	33892256
7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene,1TMS,isomer #5	C[Si](C)(C)OC(=O)[C@@H](N)CCC(O)=N[C@@H](CSC1C=CC2=C(C=C3C=CC4=CC=CC5=CC=C2C3=C45)C1O)C(O)=NCC(=O)O	5360.3	Semi standard non polar	33892256
7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene,1TMS,isomer #6	C[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CSC1C=CC2=C(C=C3C=CC4=CC=CC5=CC=C2C3=C45)C1O)C(O)=NCC(=O)O)C(=O)O	5471.6	Semi standard non polar	33892256
7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene,2TMS,isomer #1	C[Si](C)(C)OC(=O)[C@@H](N)CCC(=N[C@@H](CSC1C=CC2=C(C=C3C=CC4=CC=CC5=CC=C2C3=C45)C1O)C(O)=NCC(=O)O)O[Si](C)(C)C	5159.6	Semi standard non polar	33892256
7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene,2TMS,isomer #10	C[Si](C)(C)OC(=O)CN=C(O[Si](C)(C)C)[C@H](CSC1C=CC2=C(C=C3C=CC4=CC=CC5=CC=C2C3=C45)C1O)N=C(O)CC[C@H](N)C(=O)O	5211.3	Semi standard non polar	33892256
7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene,2TMS,isomer #11	C[Si](C)(C)OC(=O)[C@@H](N)CCC(O)=N[C@@H](CSC1C=CC2=C(C=C3C=CC4=CC=CC5=CC=C2C3=C45)C1O)C(=NCC(=O)O)O[Si](C)(C)C	5166.8	Semi standard non polar	33892256
7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene,2TMS,isomer #12	C[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CSC1C=CC2=C(C=C3C=CC4=CC=CC5=CC=C2C3=C45)C1O)C(=NCC(=O)O)O[Si](C)(C)C)C(=O)O	5263.2	Semi standard non polar	33892256
7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene,2TMS,isomer #13	C[Si](C)(C)OC(=O)CN=C(O)[C@H](CSC1C=CC2=C(C=C3C=CC4=CC=CC5=CC=C2C3=C45)C1O)N=C(O)CC[C@H](N)C(=O)O[Si](C)(C)C	5183.2	Semi standard non polar	33892256
7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene,2TMS,isomer #14	C[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CSC1C=CC2=C(C=C3C=CC4=CC=CC5=CC=C2C3=C45)C1O)C(O)=NCC(=O)O[Si](C)(C)C)C(=O)O	5260.9	Semi standard non polar	33892256
7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene,2TMS,isomer #15	C[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CSC1C=CC2=C(C=C3C=CC4=CC=CC5=CC=C2C3=C45)C1O)C(O)=NCC(=O)O)C(=O)O[Si](C)(C)C	5251.2	Semi standard non polar	33892256
7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene,2TMS,isomer #16	C[Si](C)(C)N([C@@H](CCC(O)=N[C@@H](CSC1C=CC2=C(C=C3C=CC4=CC=CC5=CC=C2C3=C45)C1O)C(O)=NCC(=O)O)C(=O)O)[Si](C)(C)C	5403.0	Semi standard non polar	33892256
7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene,2TMS,isomer #2	C[Si](C)(C)OC(CC[C@H](N)C(=O)O)=N[C@@H](CSC1C=CC2=C(C=C3C=CC4=CC=CC5=CC=C2C3=C45)C1O[Si](C)(C)C)C(O)=NCC(=O)O	5213.0	Semi standard non polar	33892256
7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene,2TMS,isomer #3	C[Si](C)(C)OC(CC[C@H](N)C(=O)O)=N[C@@H](CSC1C=CC2=C(C=C3C=CC4=CC=CC5=CC=C2C3=C45)C1O)C(=NCC(=O)O)O[Si](C)(C)C	5248.0	Semi standard non polar	33892256
7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene,2TMS,isomer #4	C[Si](C)(C)OC(=O)CN=C(O)[C@H](CSC1C=CC2=C(C=C3C=CC4=CC=CC5=CC=C2C3=C45)C1O)N=C(CC[C@H](N)C(=O)O)O[Si](C)(C)C	5226.6	Semi standard non polar	33892256
7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene,2TMS,isomer #5	C[Si](C)(C)N[C@@H](CCC(=N[C@@H](CSC1C=CC2=C(C=C3C=CC4=CC=CC5=CC=C2C3=C45)C1O)C(O)=NCC(=O)O)O[Si](C)(C)C)C(=O)O	5263.9	Semi standard non polar	33892256
7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene,2TMS,isomer #6	C[Si](C)(C)OC(=O)[C@@H](N)CCC(O)=N[C@@H](CSC1C=CC2=C(C=C3C=CC4=CC=CC5=CC=C2C3=C45)C1O[Si](C)(C)C)C(O)=NCC(=O)O	5157.0	Semi standard non polar	33892256
7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene,2TMS,isomer #7	C[Si](C)(C)OC(=NCC(=O)O)[C@H](CSC1C=CC2=C(C=C3C=CC4=CC=CC5=CC=C2C3=C45)C1O[Si](C)(C)C)N=C(O)CC[C@H](N)C(=O)O	5212.7	Semi standard non polar	33892256
7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene,2TMS,isomer #8	C[Si](C)(C)OC(=O)CN=C(O)[C@H](CSC1C=CC2=C(C=C3C=CC4=CC=CC5=CC=C2C3=C45)C1O[Si](C)(C)C)N=C(O)CC[C@H](N)C(=O)O	5214.4	Semi standard non polar	33892256
7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene,2TMS,isomer #9	C[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CSC1C=CC2=C(C=C3C=CC4=CC=CC5=CC=C2C3=C45)C1O[Si](C)(C)C)C(O)=NCC(=O)O)C(=O)O	5264.8	Semi standard non polar	33892256
7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene,3TMS,isomer #1	C[Si](C)(C)OC(=O)[C@@H](N)CCC(=N[C@@H](CSC1C=CC2=C(C=C3C=CC4=CC=CC5=CC=C2C3=C45)C1O[Si](C)(C)C)C(O)=NCC(=O)O)O[Si](C)(C)C	4974.6	Semi standard non polar	33892256
7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene,3TMS,isomer #10	C[Si](C)(C)N[C@@H](CCC(=N[C@@H](CSC1C=CC2=C(C=C3C=CC4=CC=CC5=CC=C2C3=C45)C1O)C(O)=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O	5109.5	Semi standard non polar	33892256
7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene,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](CSC1C=CC2=C(C=C3C=CC4=CC=CC5=CC=C2C3=C45)C1O)C(O)=NCC(=O)O	5188.2	Semi standard non polar	33892256
7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene,3TMS,isomer #12	C[Si](C)(C)OC(=O)[C@@H](N)CCC(O)=N[C@@H](CSC1C=CC2=C(C=C3C=CC4=CC=CC5=CC=C2C3=C45)C1O[Si](C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C	4984.6	Semi standard non polar	33892256
7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene,3TMS,isomer #13	C[Si](C)(C)OC(=O)CN=C(O)[C@H](CSC1C=CC2=C(C=C3C=CC4=CC=CC5=CC=C2C3=C45)C1O[Si](C)(C)C)N=C(O)CC[C@H](N)C(=O)O[Si](C)(C)C	5003.8	Semi standard non polar	33892256
7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene,3TMS,isomer #14	C[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CSC1C=CC2=C(C=C3C=CC4=CC=CC5=CC=C2C3=C45)C1O[Si](C)(C)C)C(O)=NCC(=O)O)C(=O)O[Si](C)(C)C	5071.9	Semi standard non polar	33892256
7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene,3TMS,isomer #15	C[Si](C)(C)OC(=O)CN=C(O[Si](C)(C)C)[C@H](CSC1C=CC2=C(C=C3C=CC4=CC=CC5=CC=C2C3=C45)C1O[Si](C)(C)C)N=C(O)CC[C@H](N)C(=O)O	5033.4	Semi standard non polar	33892256
7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene,3TMS,isomer #16	C[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CSC1C=CC2=C(C=C3C=CC4=CC=CC5=CC=C2C3=C45)C1O[Si](C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C)C(=O)O	5106.0	Semi standard non polar	33892256
7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene,3TMS,isomer #17	C[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CSC1C=CC2=C(C=C3C=CC4=CC=CC5=CC=C2C3=C45)C1O[Si](C)(C)C)C(O)=NCC(=O)O[Si](C)(C)C)C(=O)O	5096.7	Semi standard non polar	33892256
7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene,3TMS,isomer #18	C[Si](C)(C)OC1C2=CC3=CC=C4C=CC=C5C=CC(=C2C=CC1SC[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)C3=C45	5194.5	Semi standard non polar	33892256
7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene,3TMS,isomer #19	C[Si](C)(C)OC(=O)CN=C(O[Si](C)(C)C)[C@H](CSC1C=CC2=C(C=C3C=CC4=CC=CC5=CC=C2C3=C45)C1O)N=C(O)CC[C@H](N)C(=O)O[Si](C)(C)C	5002.7	Semi standard non polar	33892256
7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene,3TMS,isomer #2	C[Si](C)(C)OC(=O)[C@@H](N)CCC(=N[C@@H](CSC1C=CC2=C(C=C3C=CC4=CC=CC5=CC=C2C3=C45)C1O)C(=NCC(=O)O)O[Si](C)(C)C)O[Si](C)(C)C	5028.7	Semi standard non polar	33892256
7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene,3TMS,isomer #20	C[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CSC1C=CC2=C(C=C3C=CC4=CC=CC5=CC=C2C3=C45)C1O)C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O	5104.9	Semi standard non polar	33892256
7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene,3TMS,isomer #21	C[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CSC1C=CC2=C(C=C3C=CC4=CC=CC5=CC=C2C3=C45)C1O)C(=NCC(=O)O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	5082.0	Semi standard non polar	33892256
7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene,3TMS,isomer #22	C[Si](C)(C)OC(=NCC(=O)O)[C@H](CSC1C=CC2=C(C=C3C=CC4=CC=CC5=CC=C2C3=C45)C1O)N=C(O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	5165.7	Semi standard non polar	33892256
7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene,3TMS,isomer #23	C[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CSC1C=CC2=C(C=C3C=CC4=CC=CC5=CC=C2C3=C45)C1O)C(O)=NCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	5089.8	Semi standard non polar	33892256
7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene,3TMS,isomer #24	C[Si](C)(C)OC(=O)CN=C(O)[C@H](CSC1C=CC2=C(C=C3C=CC4=CC=CC5=CC=C2C3=C45)C1O)N=C(O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	5212.2	Semi standard non polar	33892256
7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene,3TMS,isomer #25	C[Si](C)(C)OC(=O)[C@H](CCC(O)=N[C@@H](CSC1C=CC2=C(C=C3C=CC4=CC=CC5=CC=C2C3=C45)C1O)C(O)=NCC(=O)O)N([Si](C)(C)C)[Si](C)(C)C	5216.1	Semi standard non polar	33892256
7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene,3TMS,isomer #3	C[Si](C)(C)OC(=O)CN=C(O)[C@H](CSC1C=CC2=C(C=C3C=CC4=CC=CC5=CC=C2C3=C45)C1O)N=C(CC[C@H](N)C(=O)O[Si](C)(C)C)O[Si](C)(C)C	5023.5	Semi standard non polar	33892256
7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene,3TMS,isomer #4	C[Si](C)(C)N[C@@H](CCC(=N[C@@H](CSC1C=CC2=C(C=C3C=CC4=CC=CC5=CC=C2C3=C45)C1O)C(O)=NCC(=O)O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	5080.9	Semi standard non polar	33892256
7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene,3TMS,isomer #5	C[Si](C)(C)OC(CC[C@H](N)C(=O)O)=N[C@@H](CSC1C=CC2=C(C=C3C=CC4=CC=CC5=CC=C2C3=C45)C1O[Si](C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C	5065.4	Semi standard non polar	33892256
7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene,3TMS,isomer #6	C[Si](C)(C)OC(=O)CN=C(O)[C@H](CSC1C=CC2=C(C=C3C=CC4=CC=CC5=CC=C2C3=C45)C1O[Si](C)(C)C)N=C(CC[C@H](N)C(=O)O)O[Si](C)(C)C	5047.1	Semi standard non polar	33892256
7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene,3TMS,isomer #7	C[Si](C)(C)N[C@@H](CCC(=N[C@@H](CSC1C=CC2=C(C=C3C=CC4=CC=CC5=CC=C2C3=C45)C1O[Si](C)(C)C)C(O)=NCC(=O)O)O[Si](C)(C)C)C(=O)O	5099.9	Semi standard non polar	33892256
7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene,3TMS,isomer #8	C[Si](C)(C)OC(=O)CN=C(O[Si](C)(C)C)[C@H](CSC1C=CC2=C(C=C3C=CC4=CC=CC5=CC=C2C3=C45)C1O)N=C(CC[C@H](N)C(=O)O)O[Si](C)(C)C	5087.9	Semi standard non polar	33892256
7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene,3TMS,isomer #9	C[Si](C)(C)N[C@@H](CCC(=N[C@@H](CSC1C=CC2=C(C=C3C=CC4=CC=CC5=CC=C2C3=C45)C1O)C(=NCC(=O)O)O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O	5130.5	Semi standard non polar	33892256
7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene,4TMS,isomer #1	C[Si](C)(C)OC(=O)[C@@H](N)CCC(=N[C@@H](CSC1C=CC2=C(C=C3C=CC4=CC=CC5=CC=C2C3=C45)C1O[Si](C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C)O[Si](C)(C)C	4864.5	Semi standard non polar	33892256
7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene,4TMS,isomer #10	C[Si](C)(C)N[C@@H](CCC(=N[C@@H](CSC1C=CC2=C(C=C3C=CC4=CC=CC5=CC=C2C3=C45)C1O[Si](C)(C)C)C(O)=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O	4961.7	Semi standard non polar	33892256
7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene,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](CSC1C=CC2=C(C=C3C=CC4=CC=CC5=CC=C2C3=C45)C1O[Si](C)(C)C)C(O)=NCC(=O)O	5039.1	Semi standard non polar	33892256
7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene,4TMS,isomer #12	C[Si](C)(C)N[C@@H](CCC(=N[C@@H](CSC1C=CC2=C(C=C3C=CC4=CC=CC5=CC=C2C3=C45)C1O)C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O	4993.2	Semi standard non polar	33892256
7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene,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](CSC1C=CC2=C(C=C3C=CC4=CC=CC5=CC=C2C3=C45)C1O)C(=NCC(=O)O)O[Si](C)(C)C	5059.5	Semi standard non polar	33892256
7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene,4TMS,isomer #14	C[Si](C)(C)OC(=O)CN=C(O)[C@H](CSC1C=CC2=C(C=C3C=CC4=CC=CC5=CC=C2C3=C45)C1O)N=C(CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	5071.7	Semi standard non polar	33892256
7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene,4TMS,isomer #15	C[Si](C)(C)OC(=O)CN=C(O[Si](C)(C)C)[C@H](CSC1C=CC2=C(C=C3C=CC4=CC=CC5=CC=C2C3=C45)C1O[Si](C)(C)C)N=C(O)CC[C@H](N)C(=O)O[Si](C)(C)C	4838.5	Semi standard non polar	33892256
7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene,4TMS,isomer #16	C[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CSC1C=CC2=C(C=C3C=CC4=CC=CC5=CC=C2C3=C45)C1O[Si](C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	4938.6	Semi standard non polar	33892256
7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene,4TMS,isomer #17	C[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CSC1C=CC2=C(C=C3C=CC4=CC=CC5=CC=C2C3=C45)C1O[Si](C)(C)C)C(O)=NCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	4957.8	Semi standard non polar	33892256
7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene,4TMS,isomer #18	C[Si](C)(C)OC(=O)[C@H](CCC(O)=N[C@@H](CSC1C=CC2=C(C=C3C=CC4=CC=CC5=CC=C2C3=C45)C1O[Si](C)(C)C)C(O)=NCC(=O)O)N([Si](C)(C)C)[Si](C)(C)C	5070.2	Semi standard non polar	33892256
7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene,4TMS,isomer #19	C[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CSC1C=CC2=C(C=C3C=CC4=CC=CC5=CC=C2C3=C45)C1O[Si](C)(C)C)C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O	4952.7	Semi standard non polar	33892256
7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene,4TMS,isomer #2	C[Si](C)(C)OC(=O)CN=C(O)[C@H](CSC1C=CC2=C(C=C3C=CC4=CC=CC5=CC=C2C3=C45)C1O[Si](C)(C)C)N=C(CC[C@H](N)C(=O)O[Si](C)(C)C)O[Si](C)(C)C	4886.2	Semi standard non polar	33892256
7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene,4TMS,isomer #20	C[Si](C)(C)OC(=NCC(=O)O)[C@H](CSC1C=CC2=C(C=C3C=CC4=CC=CC5=CC=C2C3=C45)C1O[Si](C)(C)C)N=C(O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	5026.0	Semi standard non polar	33892256
7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene,4TMS,isomer #21	C[Si](C)(C)OC(=O)CN=C(O)[C@H](CSC1C=CC2=C(C=C3C=CC4=CC=CC5=CC=C2C3=C45)C1O[Si](C)(C)C)N=C(O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	5060.2	Semi standard non polar	33892256
7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene,4TMS,isomer #22	C[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CSC1C=CC2=C(C=C3C=CC4=CC=CC5=CC=C2C3=C45)C1O)C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	4951.3	Semi standard non polar	33892256
7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene,4TMS,isomer #23	C[Si](C)(C)OC(=O)CN=C(O[Si](C)(C)C)[C@H](CSC1C=CC2=C(C=C3C=CC4=CC=CC5=CC=C2C3=C45)C1O)N=C(O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	5039.8	Semi standard non polar	33892256
7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene,4TMS,isomer #24	C[Si](C)(C)OC(=O)[C@H](CCC(O)=N[C@@H](CSC1C=CC2=C(C=C3C=CC4=CC=CC5=CC=C2C3=C45)C1O)C(=NCC(=O)O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	5056.0	Semi standard non polar	33892256
7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene,4TMS,isomer #25	C[Si](C)(C)OC(=O)CN=C(O)[C@H](CSC1C=CC2=C(C=C3C=CC4=CC=CC5=CC=C2C3=C45)C1O)N=C(O)CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	5102.1	Semi standard non polar	33892256
7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene,4TMS,isomer #3	C[Si](C)(C)N[C@@H](CCC(=N[C@@H](CSC1C=CC2=C(C=C3C=CC4=CC=CC5=CC=C2C3=C45)C1O[Si](C)(C)C)C(O)=NCC(=O)O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	4937.5	Semi standard non polar	33892256
7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene,4TMS,isomer #4	C[Si](C)(C)OC(=O)CN=C(O[Si](C)(C)C)[C@H](CSC1C=CC2=C(C=C3C=CC4=CC=CC5=CC=C2C3=C45)C1O)N=C(CC[C@H](N)C(=O)O[Si](C)(C)C)O[Si](C)(C)C	4900.3	Semi standard non polar	33892256
7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene,4TMS,isomer #5	C[Si](C)(C)N[C@@H](CCC(=N[C@@H](CSC1C=CC2=C(C=C3C=CC4=CC=CC5=CC=C2C3=C45)C1O)C(=NCC(=O)O)O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	4964.7	Semi standard non polar	33892256
7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene,4TMS,isomer #6	C[Si](C)(C)N[C@@H](CCC(=N[C@@H](CSC1C=CC2=C(C=C3C=CC4=CC=CC5=CC=C2C3=C45)C1O)C(O)=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	4968.6	Semi standard non polar	33892256
7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene,4TMS,isomer #7	C[Si](C)(C)OC(=O)[C@H](CCC(=N[C@@H](CSC1C=CC2=C(C=C3C=CC4=CC=CC5=CC=C2C3=C45)C1O)C(O)=NCC(=O)O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	5079.5	Semi standard non polar	33892256
7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene,4TMS,isomer #8	C[Si](C)(C)OC(=O)CN=C(O[Si](C)(C)C)[C@H](CSC1C=CC2=C(C=C3C=CC4=CC=CC5=CC=C2C3=C45)C1O[Si](C)(C)C)N=C(CC[C@H](N)C(=O)O)O[Si](C)(C)C	4919.2	Semi standard non polar	33892256
7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene,4TMS,isomer #9	C[Si](C)(C)N[C@@H](CCC(=N[C@@H](CSC1C=CC2=C(C=C3C=CC4=CC=CC5=CC=C2C3=C45)C1O[Si](C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O	4977.7	Semi standard non polar	33892256
7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(CC[C@H](N)C(=O)O)=N[C@@H](CSC1C=CC2=C(C=C3C=CC4=CC=CC5=CC=C2C3=C45)C1O)C(O)=NCC(=O)O	5620.5	Semi standard non polar	33892256
7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1C2=CC3=CC=C4C=CC=C5C=CC(=C2C=CC1SC[C@H](N=C(O)CC[C@H](N)C(=O)O)C(O)=NCC(=O)O)C3=C45	5609.1	Semi standard non polar	33892256
7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=NCC(=O)O)[C@H](CSC1C=CC2=C(C=C3C=CC4=CC=CC5=CC=C2C3=C45)C1O)N=C(O)CC[C@H](N)C(=O)O	5598.2	Semi standard non polar	33892256
7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)CN=C(O)[C@H](CSC1C=CC2=C(C=C3C=CC4=CC=CC5=CC=C2C3=C45)C1O)N=C(O)CC[C@H](N)C(=O)O	5674.6	Semi standard non polar	33892256
7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)[C@@H](N)CCC(O)=N[C@@H](CSC1C=CC2=C(C=C3C=CC4=CC=CC5=CC=C2C3=C45)C1O)C(O)=NCC(=O)O	5609.0	Semi standard non polar	33892256
7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CSC1C=CC2=C(C=C3C=CC4=CC=CC5=CC=C2C3=C45)C1O)C(O)=NCC(=O)O)C(=O)O	5683.9	Semi standard non polar	33892256
7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)[C@@H](N)CCC(=N[C@@H](CSC1C=CC2=C(C=C3C=CC4=CC=CC5=CC=C2C3=C45)C1O)C(O)=NCC(=O)O)O[Si](C)(C)C(C)(C)C	5624.6	Semi standard non polar	33892256
7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)CN=C(O[Si](C)(C)C(C)(C)C)[C@H](CSC1C=CC2=C(C=C3C=CC4=CC=CC5=CC=C2C3=C45)C1O)N=C(O)CC[C@H](N)C(=O)O	5647.0	Semi standard non polar	33892256
7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)[C@@H](N)CCC(O)=N[C@@H](CSC1C=CC2=C(C=C3C=CC4=CC=CC5=CC=C2C3=C45)C1O)C(=NCC(=O)O)O[Si](C)(C)C(C)(C)C	5601.9	Semi standard non polar	33892256
7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CSC1C=CC2=C(C=C3C=CC4=CC=CC5=CC=C2C3=C45)C1O)C(=NCC(=O)O)O[Si](C)(C)C(C)(C)C)C(=O)O	5642.1	Semi standard non polar	33892256
7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC(=O)CN=C(O)[C@H](CSC1C=CC2=C(C=C3C=CC4=CC=CC5=CC=C2C3=C45)C1O)N=C(O)CC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C	5678.7	Semi standard non polar	33892256
7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CSC1C=CC2=C(C=C3C=CC4=CC=CC5=CC=C2C3=C45)C1O)C(O)=NCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	5693.7	Semi standard non polar	33892256
7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene,2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CSC1C=CC2=C(C=C3C=CC4=CC=CC5=CC=C2C3=C45)C1O)C(O)=NCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	5653.4	Semi standard non polar	33892256
7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene,2TBDMS,isomer #16	CC(C)(C)[Si](C)(C)N([C@@H](CCC(O)=N[C@@H](CSC1C=CC2=C(C=C3C=CC4=CC=CC5=CC=C2C3=C45)C1O)C(O)=NCC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C	5802.3	Semi standard non polar	33892256
7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(CC[C@H](N)C(=O)O)=N[C@@H](CSC1C=CC2=C(C=C3C=CC4=CC=CC5=CC=C2C3=C45)C1O[Si](C)(C)C(C)(C)C)C(O)=NCC(=O)O	5625.7	Semi standard non polar	33892256
7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(CC[C@H](N)C(=O)O)=N[C@@H](CSC1C=CC2=C(C=C3C=CC4=CC=CC5=CC=C2C3=C45)C1O)C(=NCC(=O)O)O[Si](C)(C)C(C)(C)C	5644.4	Semi standard non polar	33892256
7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)CN=C(O)[C@H](CSC1C=CC2=C(C=C3C=CC4=CC=CC5=CC=C2C3=C45)C1O)N=C(CC[C@H](N)C(=O)O)O[Si](C)(C)C(C)(C)C	5685.2	Semi standard non polar	33892256
7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=N[C@@H](CSC1C=CC2=C(C=C3C=CC4=CC=CC5=CC=C2C3=C45)C1O)C(O)=NCC(=O)O)O[Si](C)(C)C(C)(C)C)C(=O)O	5653.3	Semi standard non polar	33892256
7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)[C@@H](N)CCC(O)=N[C@@H](CSC1C=CC2=C(C=C3C=CC4=CC=CC5=CC=C2C3=C45)C1O[Si](C)(C)C(C)(C)C)C(O)=NCC(=O)O	5595.1	Semi standard non polar	33892256
7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=NCC(=O)O)[C@H](CSC1C=CC2=C(C=C3C=CC4=CC=CC5=CC=C2C3=C45)C1O[Si](C)(C)C(C)(C)C)N=C(O)CC[C@H](N)C(=O)O	5601.4	Semi standard non polar	33892256
7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)CN=C(O)[C@H](CSC1C=CC2=C(C=C3C=CC4=CC=CC5=CC=C2C3=C45)C1O[Si](C)(C)C(C)(C)C)N=C(O)CC[C@H](N)C(=O)O	5656.7	Semi standard non polar	33892256
7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CSC1C=CC2=C(C=C3C=CC4=CC=CC5=CC=C2C3=C45)C1O[Si](C)(C)C(C)(C)C)C(O)=NCC(=O)O)C(=O)O	5635.6	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 - 7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene GC-MS (Non-derivatized) - 70eV, Positive	splash10-014i-3090080000-8519d7cf79a00a63518e	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene GC-MS (1 TMS) - 70eV, Positive	splash10-01b9-5091037000-e136a14541d7a630c317	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene GC-MS ("7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-10-15	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 - 7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene 10V, Positive-QTOF	splash10-0ac1-2011390000-c17170d5dab2882630a3	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene 20V, Positive-QTOF	splash10-00di-9013520000-f614b00b9f7be9b2dff8	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene 40V, Positive-QTOF	splash10-00di-9032100000-788866d98b35d7db56e0	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene 10V, Negative-QTOF	splash10-0kn9-0023090000-8d4f41ebf042a44dbbb3	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene 20V, Negative-QTOF	splash10-0f89-0196020000-280209a3923d7422853d	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene 40V, Negative-QTOF	splash10-0udl-2942000000-61ab057e31d6584c15b3	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, H₂O, predicted)	2022-08-17	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-17	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-17	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-17	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-17	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-17	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-17	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-17	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-17	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-17	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-17	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-17	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-17	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-17	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-17	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-17	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-17	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-17	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-17	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-17	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

10128364

KEGG Compound ID

C14856

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11954069

PDB ID

Not Available

ChEBI ID

34479

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Benzo[a]pyrene-7,8-diol + Glutathione → 7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene + Water	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

Benzo[a]pyrene-7,8-diol + Glutathione → 7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene + Water	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

Benzo[a]pyrene-7,8-diol + Glutathione → 7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene + Water	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

Benzo[a]pyrene-7,8-diol + Glutathione → 7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene + Water	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

Benzo[a]pyrene-7,8-diol + Glutathione → 7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene + Water	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

Benzo[a]pyrene-7,8-diol + Glutathione → 7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene + Water	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

Benzo[a]pyrene-7,8-diol + Glutathione → 7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene + Water	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

Benzo[a]pyrene-7,8-diol + Glutathione → 7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene + Water	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

Benzo[a]pyrene-7,8-diol + Glutathione → 7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene + Water	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

Benzo[a]pyrene-7,8-diol + Glutathione → 7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene + Water	details

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

Show all enzymes and transporters

Showing metabocard for 7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene (HMDB0060423)

MOL for HMDB0060423 (7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene)

3D MOL for HMDB0060423 (7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene)

3D SDF for HMDB0060423 (7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene)

3D-SDF for HMDB0060423 (7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene)

PDB for HMDB0060423 (7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene)

3D PDB for HMDB0060423 (7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene)

SMILES for HMDB0060423 (7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene)

INCHI for HMDB0060423 (7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene)

Structure for HMDB0060423 (7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene)

3D Structure for HMDB0060423 (7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

Enzymes

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