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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2013-05-17 00:59:04 UTC
Update Date2021-09-14 15:41:42 UTC
HMDB IDHMDB0060391
Secondary Accession Numbers
  • HMDB60391
Metabolite Identification
Common Name4,5-Dihydro-4-hydroxy-5-S-glutathionyl-benzo[a]pyrene
Description4,5-Dihydro-4-hydroxy-5-S-glutathionyl-benzo[a]pyrene belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. 4,5-Dihydro-4-hydroxy-5-S-glutathionyl-benzo[a]pyrene is a very strong basic compound (based on its pKa). 4,5-Dihydro-4-hydroxy-5-S-glutathionyl-benzo[a]pyrene 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
Data?1563866054
SynonymsNot Available
Chemical FormulaC30H29N3O7S
Average Molecular Weight575.632
Monoisotopic Molecular Weight575.172620987
IUPAC Name(2S)-2-amino-4-{[(1R)-1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-({11-hydroxypentacyclo[10.6.2.0²,⁷.0⁹,¹⁹.0¹⁶,²⁰]icosa-1(19),2,4,6,8,12,14,16(20),17-nonaen-10-yl}sulfanyl)ethyl]-C-hydroxycarbonimidoyl}butanoic acid
Traditional Name(2S)-2-amino-4-{[(1R)-1-(carboxymethyl-C-hydroxycarbonimidoyl)-2-({11-hydroxypentacyclo[10.6.2.0²,⁷.0⁹,¹⁹.0¹⁶,²⁰]icosa-1(19),2,4,6,8,12,14,16(20),17-nonaen-10-yl}sulfanyl)ethyl]-C-hydroxycarbonimidoyl}butanoic acid
CAS Registry NumberNot Available
SMILES
[H][C@](N)(CCC(O)=N[C@@]([H])(CSC1([H])C2=CC3=CC=CC=C3C3=C2C2=C(C=CC=C2C1([H])O)C=C3)C(O)=NCC(O)=O)C(O)=O
InChI Identifier
InChI=1S/C30H29N3O7S/c31-21(30(39)40)10-11-23(34)33-22(29(38)32-13-24(35)36)14-41-28-20-12-16-4-1-2-6-17(16)18-9-8-15-5-3-7-19(27(28)37)25(15)26(18)20/h1-9,12,21-22,27-28,37H,10-11,13-14,31H2,(H,32,38)(H,33,34)(H,35,36)(H,39,40)/t21-,22-,27?,28?/m0/s1
InChI KeyPZXCOGFLSNREMF-SUZCJKPRSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentOligopeptides
Alternative Parents
Substituents
  • Alpha-oligopeptide
  • Gamma-glutamyl alpha peptide
  • Chrysene
  • Glutamine or derivatives
  • Phenanthrene
  • N-acyl-alpha amino acid or derivatives
  • N-acyl-alpha-amino acid
  • Alpha-amino acid amide
  • Cysteine or derivatives
  • Alpha-amino acid
  • N-substituted-alpha-amino acid
  • Alpha-amino acid or derivatives
  • Naphthalene
  • L-alpha-amino acid
  • Fatty acyl
  • N-acyl-amine
  • Benzenoid
  • Fatty amide
  • Dicarboxylic acid or derivatives
  • Amino acid
  • Amino acid or derivatives
  • Secondary alcohol
  • Secondary carboxylic acid amide
  • Carboxamide group
  • Dialkylthioether
  • Carboxylic acid
  • Sulfenyl compound
  • Thioether
  • Primary amine
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Alcohol
  • Carbonyl group
  • Hydrocarbon derivative
  • Amine
  • Organic oxide
  • Organosulfur compound
  • Primary aliphatic amine
  • Organooxygen compound
  • Organonitrogen compound
  • Aromatic homopolycyclic compound
Molecular FrameworkAromatic homopolycyclic compounds
External Descriptors
Ontology
Disposition

Source

Route of exposure

Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.0034 g/LALOGPS
logP10(0.19) g/LALOGPS
logP10(0.68) g/LChemAxon
logS10(-5.2) g/LALOGPS
pKa (Strongest Acidic)2.07ChemAxon
pKa (Strongest Basic)9.54ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area186.03 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity153.14 m³·mol⁻¹ChemAxon
Polarizability59.66 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+228.1331661259
DarkChem[M-H]-217.09331661259

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
4,5-Dihydro-4-hydroxy-5-S-glutathionyl-benzo[a]pyrene[H][C@](N)(CCC(O)=N[C@@]([H])(CSC1([H])C2=CC3=CC=CC=C3C3=C2C2=C(C=CC=C2C1([H])O)C=C3)C(O)=NCC(O)=O)C(O)=O5887.7Standard polar33892256
4,5-Dihydro-4-hydroxy-5-S-glutathionyl-benzo[a]pyrene[H][C@](N)(CCC(O)=N[C@@]([H])(CSC1([H])C2=CC3=CC=CC=C3C3=C2C2=C(C=CC=C2C1([H])O)C=C3)C(O)=NCC(O)=O)C(O)=O4012.7Standard non polar33892256
4,5-Dihydro-4-hydroxy-5-S-glutathionyl-benzo[a]pyrene[H][C@](N)(CCC(O)=N[C@@]([H])(CSC1([H])C2=CC3=CC=CC=C3C3=C2C2=C(C=CC=C2C1([H])O)C=C3)C(O)=NCC(O)=O)C(O)=O5581.4Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
4,5-Dihydro-4-hydroxy-5-S-glutathionyl-benzo[a]pyrene,1TMS,isomer #1C[Si](C)(C)OC(CC[C@H](N)C(=O)O)=N[C@@H](CSC1C2=CC3=CC=CC=C3C3=CC=C4C=CC=C(C4=C23)C1O)C(O)=NCC(=O)O5395.1Semi standard non polar33892256
4,5-Dihydro-4-hydroxy-5-S-glutathionyl-benzo[a]pyrene,1TMS,isomer #2C[Si](C)(C)OC1C2=CC=CC3=CC=C4C5=CC=CC=C5C=C(C4=C23)C1SC[C@H](N=C(O)CC[C@H](N)C(=O)O)C(O)=NCC(=O)O5377.9Semi standard non polar33892256
4,5-Dihydro-4-hydroxy-5-S-glutathionyl-benzo[a]pyrene,1TMS,isomer #3C[Si](C)(C)OC(=NCC(=O)O)[C@H](CSC1C2=CC3=CC=CC=C3C3=CC=C4C=CC=C(C4=C23)C1O)N=C(O)CC[C@H](N)C(=O)O5375.9Semi standard non polar33892256
4,5-Dihydro-4-hydroxy-5-S-glutathionyl-benzo[a]pyrene,1TMS,isomer #4C[Si](C)(C)OC(=O)CN=C(O)[C@H](CSC1C2=CC3=CC=CC=C3C3=CC=C4C=CC=C(C4=C23)C1O)N=C(O)CC[C@H](N)C(=O)O5384.0Semi standard non polar33892256
4,5-Dihydro-4-hydroxy-5-S-glutathionyl-benzo[a]pyrene,1TMS,isomer #5C[Si](C)(C)OC(=O)[C@@H](N)CCC(O)=N[C@@H](CSC1C2=CC3=CC=CC=C3C3=CC=C4C=CC=C(C4=C23)C1O)C(O)=NCC(=O)O5326.4Semi standard non polar33892256
4,5-Dihydro-4-hydroxy-5-S-glutathionyl-benzo[a]pyrene,1TMS,isomer #6C[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CSC1C2=CC3=CC=CC=C3C3=CC=C4C=CC=C(C4=C23)C1O)C(O)=NCC(=O)O)C(=O)O5440.7Semi standard non polar33892256
4,5-Dihydro-4-hydroxy-5-S-glutathionyl-benzo[a]pyrene,2TMS,isomer #1C[Si](C)(C)OC(=O)[C@@H](N)CCC(=N[C@@H](CSC1C2=CC3=CC=CC=C3C3=CC=C4C=CC=C(C4=C23)C1O)C(O)=NCC(=O)O)O[Si](C)(C)C5171.9Semi standard non polar33892256
4,5-Dihydro-4-hydroxy-5-S-glutathionyl-benzo[a]pyrene,2TMS,isomer #10C[Si](C)(C)OC(=O)CN=C(O[Si](C)(C)C)[C@H](CSC1C2=CC3=CC=CC=C3C3=CC=C4C=CC=C(C4=C23)C1O)N=C(O)CC[C@H](N)C(=O)O5214.2Semi standard non polar33892256
4,5-Dihydro-4-hydroxy-5-S-glutathionyl-benzo[a]pyrene,2TMS,isomer #11C[Si](C)(C)OC(=O)[C@@H](N)CCC(O)=N[C@@H](CSC1C2=CC3=CC=CC=C3C3=CC=C4C=CC=C(C4=C23)C1O)C(=NCC(=O)O)O[Si](C)(C)C5173.8Semi standard non polar33892256
4,5-Dihydro-4-hydroxy-5-S-glutathionyl-benzo[a]pyrene,2TMS,isomer #12C[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CSC1C2=CC3=CC=CC=C3C3=CC=C4C=CC=C(C4=C23)C1O)C(=NCC(=O)O)O[Si](C)(C)C)C(=O)O5269.4Semi standard non polar33892256
4,5-Dihydro-4-hydroxy-5-S-glutathionyl-benzo[a]pyrene,2TMS,isomer #13C[Si](C)(C)OC(=O)CN=C(O)[C@H](CSC1C2=CC3=CC=CC=C3C3=CC=C4C=CC=C(C4=C23)C1O)N=C(O)CC[C@H](N)C(=O)O[Si](C)(C)C5175.4Semi standard non polar33892256
4,5-Dihydro-4-hydroxy-5-S-glutathionyl-benzo[a]pyrene,2TMS,isomer #14C[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CSC1C2=CC3=CC=CC=C3C3=CC=C4C=CC=C(C4=C23)C1O)C(O)=NCC(=O)O[Si](C)(C)C)C(=O)O5254.6Semi standard non polar33892256
4,5-Dihydro-4-hydroxy-5-S-glutathionyl-benzo[a]pyrene,2TMS,isomer #15C[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CSC1C2=CC3=CC=CC=C3C3=CC=C4C=CC=C(C4=C23)C1O)C(O)=NCC(=O)O)C(=O)O[Si](C)(C)C5231.3Semi standard non polar33892256
4,5-Dihydro-4-hydroxy-5-S-glutathionyl-benzo[a]pyrene,2TMS,isomer #16C[Si](C)(C)N([C@@H](CCC(O)=N[C@@H](CSC1C2=CC3=CC=CC=C3C3=CC=C4C=CC=C(C4=C23)C1O)C(O)=NCC(=O)O)C(=O)O)[Si](C)(C)C5410.3Semi standard non polar33892256
4,5-Dihydro-4-hydroxy-5-S-glutathionyl-benzo[a]pyrene,2TMS,isomer #2C[Si](C)(C)OC(CC[C@H](N)C(=O)O)=N[C@@H](CSC1C2=CC3=CC=CC=C3C3=CC=C4C=CC=C(C4=C23)C1O[Si](C)(C)C)C(O)=NCC(=O)O5199.4Semi standard non polar33892256
4,5-Dihydro-4-hydroxy-5-S-glutathionyl-benzo[a]pyrene,2TMS,isomer #3C[Si](C)(C)OC(CC[C@H](N)C(=O)O)=N[C@@H](CSC1C2=CC3=CC=CC=C3C3=CC=C4C=CC=C(C4=C23)C1O)C(=NCC(=O)O)O[Si](C)(C)C5240.6Semi standard non polar33892256
4,5-Dihydro-4-hydroxy-5-S-glutathionyl-benzo[a]pyrene,2TMS,isomer #4C[Si](C)(C)OC(=O)CN=C(O)[C@H](CSC1C2=CC3=CC=CC=C3C3=CC=C4C=CC=C(C4=C23)C1O)N=C(CC[C@H](N)C(=O)O)O[Si](C)(C)C5226.8Semi standard non polar33892256
4,5-Dihydro-4-hydroxy-5-S-glutathionyl-benzo[a]pyrene,2TMS,isomer #5C[Si](C)(C)N[C@@H](CCC(=N[C@@H](CSC1C2=CC3=CC=CC=C3C3=CC=C4C=CC=C(C4=C23)C1O)C(O)=NCC(=O)O)O[Si](C)(C)C)C(=O)O5262.5Semi standard non polar33892256
4,5-Dihydro-4-hydroxy-5-S-glutathionyl-benzo[a]pyrene,2TMS,isomer #6C[Si](C)(C)OC(=O)[C@@H](N)CCC(O)=N[C@@H](CSC1C2=CC3=CC=CC=C3C3=CC=C4C=CC=C(C4=C23)C1O[Si](C)(C)C)C(O)=NCC(=O)O5142.1Semi standard non polar33892256
4,5-Dihydro-4-hydroxy-5-S-glutathionyl-benzo[a]pyrene,2TMS,isomer #7C[Si](C)(C)OC(=NCC(=O)O)[C@H](CSC1C2=CC3=CC=CC=C3C3=CC=C4C=CC=C(C4=C23)C1O[Si](C)(C)C)N=C(O)CC[C@H](N)C(=O)O5193.3Semi standard non polar33892256
4,5-Dihydro-4-hydroxy-5-S-glutathionyl-benzo[a]pyrene,2TMS,isomer #8C[Si](C)(C)OC(=O)CN=C(O)[C@H](CSC1C2=CC3=CC=CC=C3C3=CC=C4C=CC=C(C4=C23)C1O[Si](C)(C)C)N=C(O)CC[C@H](N)C(=O)O5191.0Semi standard non polar33892256
4,5-Dihydro-4-hydroxy-5-S-glutathionyl-benzo[a]pyrene,2TMS,isomer #9C[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CSC1C2=CC3=CC=CC=C3C3=CC=C4C=CC=C(C4=C23)C1O[Si](C)(C)C)C(O)=NCC(=O)O)C(=O)O5242.0Semi standard non polar33892256
4,5-Dihydro-4-hydroxy-5-S-glutathionyl-benzo[a]pyrene,3TMS,isomer #1C[Si](C)(C)OC(=O)[C@@H](N)CCC(=N[C@@H](CSC1C2=CC3=CC=CC=C3C3=CC=C4C=CC=C(C4=C23)C1O[Si](C)(C)C)C(O)=NCC(=O)O)O[Si](C)(C)C5011.8Semi standard non polar33892256
4,5-Dihydro-4-hydroxy-5-S-glutathionyl-benzo[a]pyrene,3TMS,isomer #10C[Si](C)(C)N[C@@H](CCC(=N[C@@H](CSC1C2=CC3=CC=CC=C3C3=CC=C4C=CC=C(C4=C23)C1O)C(O)=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O5139.2Semi standard non polar33892256
4,5-Dihydro-4-hydroxy-5-S-glutathionyl-benzo[a]pyrene,3TMS,isomer #11C[Si](C)(C)OC(CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)=N[C@@H](CSC1C2=CC3=CC=CC=C3C3=CC=C4C=CC=C(C4=C23)C1O)C(O)=NCC(=O)O5247.2Semi standard non polar33892256
4,5-Dihydro-4-hydroxy-5-S-glutathionyl-benzo[a]pyrene,3TMS,isomer #12C[Si](C)(C)OC(=O)[C@@H](N)CCC(O)=N[C@@H](CSC1C2=CC3=CC=CC=C3C3=CC=C4C=CC=C(C4=C23)C1O[Si](C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C5008.1Semi standard non polar33892256
4,5-Dihydro-4-hydroxy-5-S-glutathionyl-benzo[a]pyrene,3TMS,isomer #13C[Si](C)(C)OC(=O)CN=C(O)[C@H](CSC1C2=CC3=CC=CC=C3C3=CC=C4C=CC=C(C4=C23)C1O[Si](C)(C)C)N=C(O)CC[C@H](N)C(=O)O[Si](C)(C)C5043.3Semi standard non polar33892256
4,5-Dihydro-4-hydroxy-5-S-glutathionyl-benzo[a]pyrene,3TMS,isomer #14C[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CSC1C2=CC3=CC=CC=C3C3=CC=C4C=CC=C(C4=C23)C1O[Si](C)(C)C)C(O)=NCC(=O)O)C(=O)O[Si](C)(C)C5089.6Semi standard non polar33892256
4,5-Dihydro-4-hydroxy-5-S-glutathionyl-benzo[a]pyrene,3TMS,isomer #15C[Si](C)(C)OC(=O)CN=C(O[Si](C)(C)C)[C@H](CSC1C2=CC3=CC=CC=C3C3=CC=C4C=CC=C(C4=C23)C1O[Si](C)(C)C)N=C(O)CC[C@H](N)C(=O)O5049.5Semi standard non polar33892256
4,5-Dihydro-4-hydroxy-5-S-glutathionyl-benzo[a]pyrene,3TMS,isomer #16C[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CSC1C2=CC3=CC=CC=C3C3=CC=C4C=CC=C(C4=C23)C1O[Si](C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C)C(=O)O5118.0Semi standard non polar33892256
4,5-Dihydro-4-hydroxy-5-S-glutathionyl-benzo[a]pyrene,3TMS,isomer #17C[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CSC1C2=CC3=CC=CC=C3C3=CC=C4C=CC=C(C4=C23)C1O[Si](C)(C)C)C(O)=NCC(=O)O[Si](C)(C)C)C(=O)O5117.6Semi standard non polar33892256
4,5-Dihydro-4-hydroxy-5-S-glutathionyl-benzo[a]pyrene,3TMS,isomer #18C[Si](C)(C)OC1C2=CC=CC3=CC=C4C5=CC=CC=C5C=C(C4=C23)C1SC[C@H](N=C(O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(O)=NCC(=O)O5250.1Semi standard non polar33892256
4,5-Dihydro-4-hydroxy-5-S-glutathionyl-benzo[a]pyrene,3TMS,isomer #19C[Si](C)(C)OC(=O)CN=C(O[Si](C)(C)C)[C@H](CSC1C2=CC3=CC=CC=C3C3=CC=C4C=CC=C(C4=C23)C1O)N=C(O)CC[C@H](N)C(=O)O[Si](C)(C)C5039.3Semi standard non polar33892256
4,5-Dihydro-4-hydroxy-5-S-glutathionyl-benzo[a]pyrene,3TMS,isomer #2C[Si](C)(C)OC(=O)[C@@H](N)CCC(=N[C@@H](CSC1C2=CC3=CC=CC=C3C3=CC=C4C=CC=C(C4=C23)C1O)C(=NCC(=O)O)O[Si](C)(C)C)O[Si](C)(C)C5060.7Semi standard non polar33892256
4,5-Dihydro-4-hydroxy-5-S-glutathionyl-benzo[a]pyrene,3TMS,isomer #20C[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CSC1C2=CC3=CC=CC=C3C3=CC=C4C=CC=C(C4=C23)C1O)C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O5134.5Semi standard non polar33892256
4,5-Dihydro-4-hydroxy-5-S-glutathionyl-benzo[a]pyrene,3TMS,isomer #21C[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CSC1C2=CC3=CC=CC=C3C3=CC=C4C=CC=C(C4=C23)C1O)C(=NCC(=O)O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C5119.2Semi standard non polar33892256
4,5-Dihydro-4-hydroxy-5-S-glutathionyl-benzo[a]pyrene,3TMS,isomer #22C[Si](C)(C)OC(=NCC(=O)O)[C@H](CSC1C2=CC3=CC=CC=C3C3=CC=C4C=CC=C(C4=C23)C1O)N=C(O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C5213.2Semi standard non polar33892256
4,5-Dihydro-4-hydroxy-5-S-glutathionyl-benzo[a]pyrene,3TMS,isomer #23C[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CSC1C2=CC3=CC=CC=C3C3=CC=C4C=CC=C(C4=C23)C1O)C(O)=NCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C5119.4Semi standard non polar33892256
4,5-Dihydro-4-hydroxy-5-S-glutathionyl-benzo[a]pyrene,3TMS,isomer #24C[Si](C)(C)OC(=O)CN=C(O)[C@H](CSC1C2=CC3=CC=CC=C3C3=CC=C4C=CC=C(C4=C23)C1O)N=C(O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C5266.3Semi standard non polar33892256
4,5-Dihydro-4-hydroxy-5-S-glutathionyl-benzo[a]pyrene,3TMS,isomer #25C[Si](C)(C)OC(=O)[C@H](CCC(O)=N[C@@H](CSC1C2=CC3=CC=CC=C3C3=CC=C4C=CC=C(C4=C23)C1O)C(O)=NCC(=O)O)N([Si](C)(C)C)[Si](C)(C)C5250.7Semi standard non polar33892256
4,5-Dihydro-4-hydroxy-5-S-glutathionyl-benzo[a]pyrene,3TMS,isomer #3C[Si](C)(C)OC(=O)CN=C(O)[C@H](CSC1C2=CC3=CC=CC=C3C3=CC=C4C=CC=C(C4=C23)C1O)N=C(CC[C@H](N)C(=O)O[Si](C)(C)C)O[Si](C)(C)C5070.1Semi standard non polar33892256
4,5-Dihydro-4-hydroxy-5-S-glutathionyl-benzo[a]pyrene,3TMS,isomer #4C[Si](C)(C)N[C@@H](CCC(=N[C@@H](CSC1C2=CC3=CC=CC=C3C3=CC=C4C=CC=C(C4=C23)C1O)C(O)=NCC(=O)O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C5118.3Semi standard non polar33892256
4,5-Dihydro-4-hydroxy-5-S-glutathionyl-benzo[a]pyrene,3TMS,isomer #5C[Si](C)(C)OC(CC[C@H](N)C(=O)O)=N[C@@H](CSC1C2=CC3=CC=CC=C3C3=CC=C4C=CC=C(C4=C23)C1O[Si](C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C5071.4Semi standard non polar33892256
4,5-Dihydro-4-hydroxy-5-S-glutathionyl-benzo[a]pyrene,3TMS,isomer #6C[Si](C)(C)OC(=O)CN=C(O)[C@H](CSC1C2=CC3=CC=CC=C3C3=CC=C4C=CC=C(C4=C23)C1O[Si](C)(C)C)N=C(CC[C@H](N)C(=O)O)O[Si](C)(C)C5070.9Semi standard non polar33892256
4,5-Dihydro-4-hydroxy-5-S-glutathionyl-benzo[a]pyrene,3TMS,isomer #7C[Si](C)(C)N[C@@H](CCC(=N[C@@H](CSC1C2=CC3=CC=CC=C3C3=CC=C4C=CC=C(C4=C23)C1O[Si](C)(C)C)C(O)=NCC(=O)O)O[Si](C)(C)C)C(=O)O5118.7Semi standard non polar33892256
4,5-Dihydro-4-hydroxy-5-S-glutathionyl-benzo[a]pyrene,3TMS,isomer #8C[Si](C)(C)OC(=O)CN=C(O[Si](C)(C)C)[C@H](CSC1C2=CC3=CC=CC=C3C3=CC=C4C=CC=C(C4=C23)C1O)N=C(CC[C@H](N)C(=O)O)O[Si](C)(C)C5115.2Semi standard non polar33892256
4,5-Dihydro-4-hydroxy-5-S-glutathionyl-benzo[a]pyrene,3TMS,isomer #9C[Si](C)(C)N[C@@H](CCC(=N[C@@H](CSC1C2=CC3=CC=CC=C3C3=CC=C4C=CC=C(C4=C23)C1O)C(=NCC(=O)O)O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O5154.4Semi standard non polar33892256
4,5-Dihydro-4-hydroxy-5-S-glutathionyl-benzo[a]pyrene,4TMS,isomer #1C[Si](C)(C)OC(=O)[C@@H](N)CCC(=N[C@@H](CSC1C2=CC3=CC=CC=C3C3=CC=C4C=CC=C(C4=C23)C1O[Si](C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C)O[Si](C)(C)C4901.2Semi standard non polar33892256
4,5-Dihydro-4-hydroxy-5-S-glutathionyl-benzo[a]pyrene,4TMS,isomer #10C[Si](C)(C)N[C@@H](CCC(=N[C@@H](CSC1C2=CC3=CC=CC=C3C3=CC=C4C=CC=C(C4=C23)C1O[Si](C)(C)C)C(O)=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O5002.1Semi standard non polar33892256
4,5-Dihydro-4-hydroxy-5-S-glutathionyl-benzo[a]pyrene,4TMS,isomer #11C[Si](C)(C)OC(CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)=N[C@@H](CSC1C2=CC3=CC=CC=C3C3=CC=C4C=CC=C(C4=C23)C1O[Si](C)(C)C)C(O)=NCC(=O)O5104.8Semi standard non polar33892256
4,5-Dihydro-4-hydroxy-5-S-glutathionyl-benzo[a]pyrene,4TMS,isomer #12C[Si](C)(C)N[C@@H](CCC(=N[C@@H](CSC1C2=CC3=CC=CC=C3C3=CC=C4C=CC=C(C4=C23)C1O)C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O5026.9Semi standard non polar33892256
4,5-Dihydro-4-hydroxy-5-S-glutathionyl-benzo[a]pyrene,4TMS,isomer #13C[Si](C)(C)OC(CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)=N[C@@H](CSC1C2=CC3=CC=CC=C3C3=CC=C4C=CC=C(C4=C23)C1O)C(=NCC(=O)O)O[Si](C)(C)C5110.4Semi standard non polar33892256
4,5-Dihydro-4-hydroxy-5-S-glutathionyl-benzo[a]pyrene,4TMS,isomer #14C[Si](C)(C)OC(=O)CN=C(O)[C@H](CSC1C2=CC3=CC=CC=C3C3=CC=C4C=CC=C(C4=C23)C1O)N=C(CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C5137.6Semi standard non polar33892256
4,5-Dihydro-4-hydroxy-5-S-glutathionyl-benzo[a]pyrene,4TMS,isomer #15C[Si](C)(C)OC(=O)CN=C(O[Si](C)(C)C)[C@H](CSC1C2=CC3=CC=CC=C3C3=CC=C4C=CC=C(C4=C23)C1O[Si](C)(C)C)N=C(O)CC[C@H](N)C(=O)O[Si](C)(C)C4879.0Semi standard non polar33892256
4,5-Dihydro-4-hydroxy-5-S-glutathionyl-benzo[a]pyrene,4TMS,isomer #16C[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CSC1C2=CC3=CC=CC=C3C3=CC=C4C=CC=C(C4=C23)C1O[Si](C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C4969.2Semi standard non polar33892256
4,5-Dihydro-4-hydroxy-5-S-glutathionyl-benzo[a]pyrene,4TMS,isomer #17C[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CSC1C2=CC3=CC=CC=C3C3=CC=C4C=CC=C(C4=C23)C1O[Si](C)(C)C)C(O)=NCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C5004.5Semi standard non polar33892256
4,5-Dihydro-4-hydroxy-5-S-glutathionyl-benzo[a]pyrene,4TMS,isomer #18C[Si](C)(C)OC(=O)[C@H](CCC(O)=N[C@@H](CSC1C2=CC3=CC=CC=C3C3=CC=C4C=CC=C(C4=C23)C1O[Si](C)(C)C)C(O)=NCC(=O)O)N([Si](C)(C)C)[Si](C)(C)C5120.3Semi standard non polar33892256
4,5-Dihydro-4-hydroxy-5-S-glutathionyl-benzo[a]pyrene,4TMS,isomer #19C[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CSC1C2=CC3=CC=CC=C3C3=CC=C4C=CC=C(C4=C23)C1O[Si](C)(C)C)C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O4982.8Semi standard non polar33892256
4,5-Dihydro-4-hydroxy-5-S-glutathionyl-benzo[a]pyrene,4TMS,isomer #2C[Si](C)(C)OC(=O)CN=C(O)[C@H](CSC1C2=CC3=CC=CC=C3C3=CC=C4C=CC=C(C4=C23)C1O[Si](C)(C)C)N=C(CC[C@H](N)C(=O)O[Si](C)(C)C)O[Si](C)(C)C4928.9Semi standard non polar33892256
4,5-Dihydro-4-hydroxy-5-S-glutathionyl-benzo[a]pyrene,4TMS,isomer #20C[Si](C)(C)OC(=NCC(=O)O)[C@H](CSC1C2=CC3=CC=CC=C3C3=CC=C4C=CC=C(C4=C23)C1O[Si](C)(C)C)N=C(O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C5084.1Semi standard non polar33892256
4,5-Dihydro-4-hydroxy-5-S-glutathionyl-benzo[a]pyrene,4TMS,isomer #21C[Si](C)(C)OC(=O)CN=C(O)[C@H](CSC1C2=CC3=CC=CC=C3C3=CC=C4C=CC=C(C4=C23)C1O[Si](C)(C)C)N=C(O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C5129.3Semi standard non polar33892256
4,5-Dihydro-4-hydroxy-5-S-glutathionyl-benzo[a]pyrene,4TMS,isomer #22C[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CSC1C2=CC3=CC=CC=C3C3=CC=C4C=CC=C(C4=C23)C1O)C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O[Si](C)(C)C4992.3Semi standard non polar33892256
4,5-Dihydro-4-hydroxy-5-S-glutathionyl-benzo[a]pyrene,4TMS,isomer #23C[Si](C)(C)OC(=O)CN=C(O[Si](C)(C)C)[C@H](CSC1C2=CC3=CC=CC=C3C3=CC=C4C=CC=C(C4=C23)C1O)N=C(O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C5098.2Semi standard non polar33892256
4,5-Dihydro-4-hydroxy-5-S-glutathionyl-benzo[a]pyrene,4TMS,isomer #24C[Si](C)(C)OC(=O)[C@H](CCC(O)=N[C@@H](CSC1C2=CC3=CC=CC=C3C3=CC=C4C=CC=C(C4=C23)C1O)C(=NCC(=O)O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C5103.7Semi standard non polar33892256
4,5-Dihydro-4-hydroxy-5-S-glutathionyl-benzo[a]pyrene,4TMS,isomer #25C[Si](C)(C)OC(=O)CN=C(O)[C@H](CSC1C2=CC3=CC=CC=C3C3=CC=C4C=CC=C(C4=C23)C1O)N=C(O)CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C5148.2Semi standard non polar33892256
4,5-Dihydro-4-hydroxy-5-S-glutathionyl-benzo[a]pyrene,4TMS,isomer #3C[Si](C)(C)N[C@@H](CCC(=N[C@@H](CSC1C2=CC3=CC=CC=C3C3=CC=C4C=CC=C(C4=C23)C1O[Si](C)(C)C)C(O)=NCC(=O)O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C4977.8Semi standard non polar33892256
4,5-Dihydro-4-hydroxy-5-S-glutathionyl-benzo[a]pyrene,4TMS,isomer #4C[Si](C)(C)OC(=O)CN=C(O[Si](C)(C)C)[C@H](CSC1C2=CC3=CC=CC=C3C3=CC=C4C=CC=C(C4=C23)C1O)N=C(CC[C@H](N)C(=O)O[Si](C)(C)C)O[Si](C)(C)C4960.6Semi standard non polar33892256
4,5-Dihydro-4-hydroxy-5-S-glutathionyl-benzo[a]pyrene,4TMS,isomer #5C[Si](C)(C)N[C@@H](CCC(=N[C@@H](CSC1C2=CC3=CC=CC=C3C3=CC=C4C=CC=C(C4=C23)C1O)C(=NCC(=O)O)O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O[Si](C)(C)C5003.3Semi standard non polar33892256
4,5-Dihydro-4-hydroxy-5-S-glutathionyl-benzo[a]pyrene,4TMS,isomer #6C[Si](C)(C)N[C@@H](CCC(=N[C@@H](CSC1C2=CC3=CC=CC=C3C3=CC=C4C=CC=C(C4=C23)C1O)C(O)=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O[Si](C)(C)C5018.4Semi standard non polar33892256
4,5-Dihydro-4-hydroxy-5-S-glutathionyl-benzo[a]pyrene,4TMS,isomer #7C[Si](C)(C)OC(=O)[C@H](CCC(=N[C@@H](CSC1C2=CC3=CC=CC=C3C3=CC=C4C=CC=C(C4=C23)C1O)C(O)=NCC(=O)O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C5137.0Semi standard non polar33892256
4,5-Dihydro-4-hydroxy-5-S-glutathionyl-benzo[a]pyrene,4TMS,isomer #8C[Si](C)(C)OC(=O)CN=C(O[Si](C)(C)C)[C@H](CSC1C2=CC3=CC=CC=C3C3=CC=C4C=CC=C(C4=C23)C1O[Si](C)(C)C)N=C(CC[C@H](N)C(=O)O)O[Si](C)(C)C4950.9Semi standard non polar33892256
4,5-Dihydro-4-hydroxy-5-S-glutathionyl-benzo[a]pyrene,4TMS,isomer #9C[Si](C)(C)N[C@@H](CCC(=N[C@@H](CSC1C2=CC3=CC=CC=C3C3=CC=C4C=CC=C(C4=C23)C1O[Si](C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O5000.2Semi standard non polar33892256
4,5-Dihydro-4-hydroxy-5-S-glutathionyl-benzo[a]pyrene,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(CC[C@H](N)C(=O)O)=N[C@@H](CSC1C2=CC3=CC=CC=C3C3=CC=C4C=CC=C(C4=C23)C1O)C(O)=NCC(=O)O5608.6Semi standard non polar33892256
4,5-Dihydro-4-hydroxy-5-S-glutathionyl-benzo[a]pyrene,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1C2=CC=CC3=CC=C4C5=CC=CC=C5C=C(C4=C23)C1SC[C@H](N=C(O)CC[C@H](N)C(=O)O)C(O)=NCC(=O)O5588.4Semi standard non polar33892256
4,5-Dihydro-4-hydroxy-5-S-glutathionyl-benzo[a]pyrene,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=NCC(=O)O)[C@H](CSC1C2=CC3=CC=CC=C3C3=CC=C4C=CC=C(C4=C23)C1O)N=C(O)CC[C@H](N)C(=O)O5583.5Semi standard non polar33892256
4,5-Dihydro-4-hydroxy-5-S-glutathionyl-benzo[a]pyrene,1TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC(=O)CN=C(O)[C@H](CSC1C2=CC3=CC=CC=C3C3=CC=C4C=CC=C(C4=C23)C1O)N=C(O)CC[C@H](N)C(=O)O5630.5Semi standard non polar33892256
4,5-Dihydro-4-hydroxy-5-S-glutathionyl-benzo[a]pyrene,1TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC(=O)[C@@H](N)CCC(O)=N[C@@H](CSC1C2=CC3=CC=CC=C3C3=CC=C4C=CC=C(C4=C23)C1O)C(O)=NCC(=O)O5578.3Semi standard non polar33892256
4,5-Dihydro-4-hydroxy-5-S-glutathionyl-benzo[a]pyrene,1TBDMS,isomer #6CC(C)(C)[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CSC1C2=CC3=CC=CC=C3C3=CC=C4C=CC=C(C4=C23)C1O)C(O)=NCC(=O)O)C(=O)O5657.1Semi standard non polar33892256
4,5-Dihydro-4-hydroxy-5-S-glutathionyl-benzo[a]pyrene,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)[C@@H](N)CCC(=N[C@@H](CSC1C2=CC3=CC=CC=C3C3=CC=C4C=CC=C(C4=C23)C1O)C(O)=NCC(=O)O)O[Si](C)(C)C(C)(C)C5631.5Semi standard non polar33892256
4,5-Dihydro-4-hydroxy-5-S-glutathionyl-benzo[a]pyrene,2TBDMS,isomer #10CC(C)(C)[Si](C)(C)OC(=O)CN=C(O[Si](C)(C)C(C)(C)C)[C@H](CSC1C2=CC3=CC=CC=C3C3=CC=C4C=CC=C(C4=C23)C1O)N=C(O)CC[C@H](N)C(=O)O5655.4Semi standard non polar33892256
4,5-Dihydro-4-hydroxy-5-S-glutathionyl-benzo[a]pyrene,2TBDMS,isomer #11CC(C)(C)[Si](C)(C)OC(=O)[C@@H](N)CCC(O)=N[C@@H](CSC1C2=CC3=CC=CC=C3C3=CC=C4C=CC=C(C4=C23)C1O)C(=NCC(=O)O)O[Si](C)(C)C(C)(C)C5608.4Semi standard non polar33892256
4,5-Dihydro-4-hydroxy-5-S-glutathionyl-benzo[a]pyrene,2TBDMS,isomer #12CC(C)(C)[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CSC1C2=CC3=CC=CC=C3C3=CC=C4C=CC=C(C4=C23)C1O)C(=NCC(=O)O)O[Si](C)(C)C(C)(C)C)C(=O)O5637.0Semi standard non polar33892256
4,5-Dihydro-4-hydroxy-5-S-glutathionyl-benzo[a]pyrene,2TBDMS,isomer #13CC(C)(C)[Si](C)(C)OC(=O)CN=C(O)[C@H](CSC1C2=CC3=CC=CC=C3C3=CC=C4C=CC=C(C4=C23)C1O)N=C(O)CC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C5675.5Semi standard non polar33892256
4,5-Dihydro-4-hydroxy-5-S-glutathionyl-benzo[a]pyrene,2TBDMS,isomer #14CC(C)(C)[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CSC1C2=CC3=CC=CC=C3C3=CC=C4C=CC=C(C4=C23)C1O)C(O)=NCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O5676.3Semi standard non polar33892256
4,5-Dihydro-4-hydroxy-5-S-glutathionyl-benzo[a]pyrene,2TBDMS,isomer #15CC(C)(C)[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CSC1C2=CC3=CC=CC=C3C3=CC=C4C=CC=C(C4=C23)C1O)C(O)=NCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C5638.1Semi standard non polar33892256
4,5-Dihydro-4-hydroxy-5-S-glutathionyl-benzo[a]pyrene,2TBDMS,isomer #16CC(C)(C)[Si](C)(C)N([C@@H](CCC(O)=N[C@@H](CSC1C2=CC3=CC=CC=C3C3=CC=C4C=CC=C(C4=C23)C1O)C(O)=NCC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C5819.8Semi standard non polar33892256
4,5-Dihydro-4-hydroxy-5-S-glutathionyl-benzo[a]pyrene,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(CC[C@H](N)C(=O)O)=N[C@@H](CSC1C2=CC3=CC=CC=C3C3=CC=C4C=CC=C(C4=C23)C1O[Si](C)(C)C(C)(C)C)C(O)=NCC(=O)O5627.5Semi standard non polar33892256
4,5-Dihydro-4-hydroxy-5-S-glutathionyl-benzo[a]pyrene,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(CC[C@H](N)C(=O)O)=N[C@@H](CSC1C2=CC3=CC=CC=C3C3=CC=C4C=CC=C(C4=C23)C1O)C(=NCC(=O)O)O[Si](C)(C)C(C)(C)C5653.3Semi standard non polar33892256
4,5-Dihydro-4-hydroxy-5-S-glutathionyl-benzo[a]pyrene,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC(=O)CN=C(O)[C@H](CSC1C2=CC3=CC=CC=C3C3=CC=C4C=CC=C(C4=C23)C1O)N=C(CC[C@H](N)C(=O)O)O[Si](C)(C)C(C)(C)C5691.1Semi standard non polar33892256
4,5-Dihydro-4-hydroxy-5-S-glutathionyl-benzo[a]pyrene,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)N[C@@H](CCC(=N[C@@H](CSC1C2=CC3=CC=CC=C3C3=CC=C4C=CC=C(C4=C23)C1O)C(O)=NCC(=O)O)O[Si](C)(C)C(C)(C)C)C(=O)O5659.5Semi standard non polar33892256
4,5-Dihydro-4-hydroxy-5-S-glutathionyl-benzo[a]pyrene,2TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC(=O)[C@@H](N)CCC(O)=N[C@@H](CSC1C2=CC3=CC=CC=C3C3=CC=C4C=CC=C(C4=C23)C1O[Si](C)(C)C(C)(C)C)C(O)=NCC(=O)O5591.2Semi standard non polar33892256
4,5-Dihydro-4-hydroxy-5-S-glutathionyl-benzo[a]pyrene,2TBDMS,isomer #7CC(C)(C)[Si](C)(C)OC(=NCC(=O)O)[C@H](CSC1C2=CC3=CC=CC=C3C3=CC=C4C=CC=C(C4=C23)C1O[Si](C)(C)C(C)(C)C)N=C(O)CC[C@H](N)C(=O)O5587.7Semi standard non polar33892256
4,5-Dihydro-4-hydroxy-5-S-glutathionyl-benzo[a]pyrene,2TBDMS,isomer #8CC(C)(C)[Si](C)(C)OC(=O)CN=C(O)[C@H](CSC1C2=CC3=CC=CC=C3C3=CC=C4C=CC=C(C4=C23)C1O[Si](C)(C)C(C)(C)C)N=C(O)CC[C@H](N)C(=O)O5645.3Semi standard non polar33892256
4,5-Dihydro-4-hydroxy-5-S-glutathionyl-benzo[a]pyrene,2TBDMS,isomer #9CC(C)(C)[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CSC1C2=CC3=CC=CC=C3C3=CC=C4C=CC=C(C4=C23)C1O[Si](C)(C)C(C)(C)C)C(O)=NCC(=O)O)C(=O)O5626.6Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 4,5-Dihydro-4-hydroxy-5-S-glutathionyl-benzo[a]pyrene GC-MS (Non-derivatized) - 70eV, Positivesplash10-014i-3090070000-318cd5522f8b31ca9e5c2017-09-20Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4,5-Dihydro-4-hydroxy-5-S-glutathionyl-benzo[a]pyrene GC-MS (1 TMS) - 70eV, Positivesplash10-014i-2090024000-028df145f70e0dd65b292017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4,5-Dihydro-4-hydroxy-5-S-glutathionyl-benzo[a]pyrene GC-MS ("4,5-Dihydro-4-hydroxy-5-S-glutathionyl-benzo[a]pyrene,1TMS,#1" TMS) - 70eV, PositiveNot Available2021-10-14Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4,5-Dihydro-4-hydroxy-5-S-glutathionyl-benzo[a]pyrene GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4,5-Dihydro-4-hydroxy-5-S-glutathionyl-benzo[a]pyrene GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4,5-Dihydro-4-hydroxy-5-S-glutathionyl-benzo[a]pyrene GC-MS (TMS_1_4) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4,5-Dihydro-4-hydroxy-5-S-glutathionyl-benzo[a]pyrene GC-MS (TMS_1_5) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4,5-Dihydro-4-hydroxy-5-S-glutathionyl-benzo[a]pyrene GC-MS (TMS_1_6) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4,5-Dihydro-4-hydroxy-5-S-glutathionyl-benzo[a]pyrene GC-MS (TMS_2_1) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4,5-Dihydro-4-hydroxy-5-S-glutathionyl-benzo[a]pyrene GC-MS (TMS_2_2) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4,5-Dihydro-4-hydroxy-5-S-glutathionyl-benzo[a]pyrene GC-MS (TMS_2_3) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4,5-Dihydro-4-hydroxy-5-S-glutathionyl-benzo[a]pyrene GC-MS (TMS_2_4) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4,5-Dihydro-4-hydroxy-5-S-glutathionyl-benzo[a]pyrene GC-MS (TMS_2_5) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4,5-Dihydro-4-hydroxy-5-S-glutathionyl-benzo[a]pyrene GC-MS (TMS_2_6) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4,5-Dihydro-4-hydroxy-5-S-glutathionyl-benzo[a]pyrene GC-MS (TMS_2_7) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4,5-Dihydro-4-hydroxy-5-S-glutathionyl-benzo[a]pyrene GC-MS (TMS_2_8) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4,5-Dihydro-4-hydroxy-5-S-glutathionyl-benzo[a]pyrene GC-MS (TMS_2_9) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4,5-Dihydro-4-hydroxy-5-S-glutathionyl-benzo[a]pyrene GC-MS (TMS_2_10) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4,5-Dihydro-4-hydroxy-5-S-glutathionyl-benzo[a]pyrene GC-MS (TMS_2_11) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4,5-Dihydro-4-hydroxy-5-S-glutathionyl-benzo[a]pyrene GC-MS (TMS_2_12) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4,5-Dihydro-4-hydroxy-5-S-glutathionyl-benzo[a]pyrene GC-MS (TMS_2_13) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4,5-Dihydro-4-hydroxy-5-S-glutathionyl-benzo[a]pyrene GC-MS (TMS_2_14) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4,5-Dihydro-4-hydroxy-5-S-glutathionyl-benzo[a]pyrene GC-MS (TMS_2_15) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4,5-Dihydro-4-hydroxy-5-S-glutathionyl-benzo[a]pyrene GC-MS (TMS_2_16) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4,5-Dihydro-4-hydroxy-5-S-glutathionyl-benzo[a]pyrene GC-MS (TMS_3_1) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4,5-Dihydro-4-hydroxy-5-S-glutathionyl-benzo[a]pyrene 10V, Positive-QTOFsplash10-0adj-2011390000-7a7dbf308ba61fa538f02015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4,5-Dihydro-4-hydroxy-5-S-glutathionyl-benzo[a]pyrene 20V, Positive-QTOFsplash10-00di-9103720000-1eef252466caae6269592015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4,5-Dihydro-4-hydroxy-5-S-glutathionyl-benzo[a]pyrene 40V, Positive-QTOFsplash10-00di-9142100000-aa9f26588448cdcc954c2015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4,5-Dihydro-4-hydroxy-5-S-glutathionyl-benzo[a]pyrene 10V, Negative-QTOFsplash10-0kn9-0133090000-45cda9ad0c81d7f90fd32015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4,5-Dihydro-4-hydroxy-5-S-glutathionyl-benzo[a]pyrene 20V, Negative-QTOFsplash10-0f89-0196010000-141a30f61669cde8948a2015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4,5-Dihydro-4-hydroxy-5-S-glutathionyl-benzo[a]pyrene 40V, Negative-QTOFsplash10-0udl-2942000000-afdbd3b8e287537675d82015-09-15Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID10128363
KEGG Compound IDC14855
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound11954068
PDB IDNot Available
ChEBI ID34374
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. 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.

Enzymes

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-4,5-oxide + Glutathione → 4,5-Dihydro-4-hydroxy-5-S-glutathionyl-benzo[a]pyrenedetails
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-4,5-oxide + Glutathione → 4,5-Dihydro-4-hydroxy-5-S-glutathionyl-benzo[a]pyrenedetails
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-4,5-oxide + Glutathione → 4,5-Dihydro-4-hydroxy-5-S-glutathionyl-benzo[a]pyrenedetails
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-4,5-oxide + Glutathione → 4,5-Dihydro-4-hydroxy-5-S-glutathionyl-benzo[a]pyrenedetails
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-4,5-oxide + Glutathione → 4,5-Dihydro-4-hydroxy-5-S-glutathionyl-benzo[a]pyrenedetails
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-4,5-oxide + Glutathione → 4,5-Dihydro-4-hydroxy-5-S-glutathionyl-benzo[a]pyrenedetails
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-4,5-oxide + Glutathione → 4,5-Dihydro-4-hydroxy-5-S-glutathionyl-benzo[a]pyrenedetails
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-4,5-oxide + Glutathione → 4,5-Dihydro-4-hydroxy-5-S-glutathionyl-benzo[a]pyrenedetails
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-4,5-oxide + Glutathione → 4,5-Dihydro-4-hydroxy-5-S-glutathionyl-benzo[a]pyrenedetails
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-4,5-oxide + Glutathione → 4,5-Dihydro-4-hydroxy-5-S-glutathionyl-benzo[a]pyrenedetails

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