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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2013-05-17 00:56:10 UTC
Update Date2022-03-07 03:17:43 UTC
HMDB IDHMDB0060358
Secondary Accession Numbers
  • HMDB60358
Metabolite Identification
Common Name2,3-Dihydro-2-S-glutathionyl-3-hydroxy bromobenzene
Description2,3-Dihydro-2-S-glutathionyl-3-hydroxy bromobenzene belongs to the class of organic compounds known as menaquinones. These are vitamin K2 compounds consisting of a naphtho-1,4-quinone ring system, which is substituted at the 2-position by an isoprenyl side-chain, and usually, at the 3-position by a methyl group. 2,3-Dihydro-2-S-glutathionyl-3-hydroxy bromobenzene is a very strong basic compound (based on its pKa).
Structure
Data?1563866049
SynonymsNot Available
Chemical FormulaC16H22BrN3O7S
Average Molecular Weight480.331
Monoisotopic Molecular Weight479.03618341
IUPAC Name(2S)-2-amino-4-{[(1R)-2-[(2-bromo-6-hydroxycyclohexa-2,4-dien-1-yl)sulfanyl]-1-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl]-C-hydroxycarbonimidoyl}butanoic acid
Traditional NameC16H22brN3O7S
CAS Registry NumberNot Available
SMILES
[H][C@](N)(CCC(O)=N[C@@]([H])(CSC1([H])C(Br)=CC=CC1([H])O)C(O)=NCC(O)=O)C(O)=O
InChI Identifier
InChI=1S/C16H22BrN3O7S/c17-8-2-1-3-11(21)14(8)28-7-10(15(25)19-6-13(23)24)20-12(22)5-4-9(18)16(26)27/h1-3,9-11,14,21H,4-7,18H2,(H,19,25)(H,20,22)(H,23,24)(H,26,27)/t9-,10-,11?,14?/m0/s1
InChI KeyBYHFLDCNLZPMDY-PXAOEZFJSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as menaquinones. These are vitamin K2 compounds consisting of a naphtho-1,4-quinone ring system, which is substituted at the 2-position by an isoprenyl side-chain, and usually, at the 3-position by a methyl group.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassQuinone and hydroquinone lipids
Direct ParentMenaquinones
Alternative Parents
Substituents
  • Menaquinone
  • Naphthoquinone
  • Aromatic monoterpenoid
  • Monoterpenoid
  • Naphthalene
  • Tetralin
  • Quinone
  • Aryl alkyl ketone
  • Aryl ketone
  • Benzenoid
  • Ketone
  • Oxacycle
  • Ether
  • Oxirane
  • Dialkyl ether
  • Organoheterocyclic compound
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organic oxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
DispositionNot Available
Process
RoleNot Available
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 Solubility0.093 g/LALOGPS
logP-1.6ALOGPS
logP-2.7ChemAxon
logS-3.7ALOGPS
pKa (Strongest Acidic)1.85ChemAxon
pKa (Strongest Basic)9.54ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area186.03 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity106.88 m³·mol⁻¹ChemAxon
Polarizability42.66 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+186.85230932474
DeepCCS[M-H]-184.45630932474
DeepCCS[M-2H]-217.33930932474
DeepCCS[M+Na]+192.93830932474
AllCCS[M+H]+195.332859911
AllCCS[M+H-H2O]+193.732859911
AllCCS[M+NH4]+196.932859911
AllCCS[M+Na]+197.332859911
AllCCS[M-H]-192.032859911
AllCCS[M+Na-2H]-192.932859911
AllCCS[M+HCOO]-194.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2,3-Dihydro-2-S-glutathionyl-3-hydroxy bromobenzene[H][C@](N)(CCC(O)=N[C@@]([H])(CSC1([H])C(Br)=CC=CC1([H])O)C(O)=NCC(O)=O)C(O)=O4640.0Standard polar33892256
2,3-Dihydro-2-S-glutathionyl-3-hydroxy bromobenzene[H][C@](N)(CCC(O)=N[C@@]([H])(CSC1([H])C(Br)=CC=CC1([H])O)C(O)=NCC(O)=O)C(O)=O3541.7Standard non polar33892256
2,3-Dihydro-2-S-glutathionyl-3-hydroxy bromobenzene[H][C@](N)(CCC(O)=N[C@@]([H])(CSC1([H])C(Br)=CC=CC1([H])O)C(O)=NCC(O)=O)C(O)=O3922.8Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2,3-Dihydro-2-S-glutathionyl-3-hydroxy bromobenzene,1TMS,isomer #1C[Si](C)(C)OC(CC[C@H](N)C(=O)O)=N[C@@H](CSC1C(Br)=CC=CC1O)C(O)=NCC(=O)O3823.3Semi standard non polar33892256
2,3-Dihydro-2-S-glutathionyl-3-hydroxy bromobenzene,1TMS,isomer #2C[Si](C)(C)OC1C=CC=C(Br)C1SC[C@H](N=C(O)CC[C@H](N)C(=O)O)C(O)=NCC(=O)O3786.1Semi standard non polar33892256
2,3-Dihydro-2-S-glutathionyl-3-hydroxy bromobenzene,1TMS,isomer #3C[Si](C)(C)OC(=NCC(=O)O)[C@H](CSC1C(Br)=CC=CC1O)N=C(O)CC[C@H](N)C(=O)O3780.3Semi standard non polar33892256
2,3-Dihydro-2-S-glutathionyl-3-hydroxy bromobenzene,1TMS,isomer #4C[Si](C)(C)OC(=O)CN=C(O)[C@H](CSC1C(Br)=CC=CC1O)N=C(O)CC[C@H](N)C(=O)O3805.1Semi standard non polar33892256
2,3-Dihydro-2-S-glutathionyl-3-hydroxy bromobenzene,1TMS,isomer #5C[Si](C)(C)OC(=O)[C@@H](N)CCC(O)=N[C@@H](CSC1C(Br)=CC=CC1O)C(O)=NCC(=O)O3727.0Semi standard non polar33892256
2,3-Dihydro-2-S-glutathionyl-3-hydroxy bromobenzene,1TMS,isomer #6C[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CSC1C(Br)=CC=CC1O)C(O)=NCC(=O)O)C(=O)O3865.2Semi standard non polar33892256
2,3-Dihydro-2-S-glutathionyl-3-hydroxy bromobenzene,2TMS,isomer #1C[Si](C)(C)OC(=O)[C@@H](N)CCC(=N[C@@H](CSC1C(Br)=CC=CC1O)C(O)=NCC(=O)O)O[Si](C)(C)C3629.8Semi standard non polar33892256
2,3-Dihydro-2-S-glutathionyl-3-hydroxy bromobenzene,2TMS,isomer #10C[Si](C)(C)OC(=O)CN=C(O[Si](C)(C)C)[C@H](CSC1C(Br)=CC=CC1O)N=C(O)CC[C@H](N)C(=O)O3642.9Semi standard non polar33892256
2,3-Dihydro-2-S-glutathionyl-3-hydroxy bromobenzene,2TMS,isomer #11C[Si](C)(C)OC(=O)[C@@H](N)CCC(O)=N[C@@H](CSC1C(Br)=CC=CC1O)C(=NCC(=O)O)O[Si](C)(C)C3596.8Semi standard non polar33892256
2,3-Dihydro-2-S-glutathionyl-3-hydroxy bromobenzene,2TMS,isomer #12C[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CSC1C(Br)=CC=CC1O)C(=NCC(=O)O)O[Si](C)(C)C)C(=O)O3732.6Semi standard non polar33892256
2,3-Dihydro-2-S-glutathionyl-3-hydroxy bromobenzene,2TMS,isomer #13C[Si](C)(C)OC(=O)CN=C(O)[C@H](CSC1C(Br)=CC=CC1O)N=C(O)CC[C@H](N)C(=O)O[Si](C)(C)C3624.5Semi standard non polar33892256
2,3-Dihydro-2-S-glutathionyl-3-hydroxy bromobenzene,2TMS,isomer #14C[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CSC1C(Br)=CC=CC1O)C(O)=NCC(=O)O[Si](C)(C)C)C(=O)O3748.3Semi standard non polar33892256
2,3-Dihydro-2-S-glutathionyl-3-hydroxy bromobenzene,2TMS,isomer #15C[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CSC1C(Br)=CC=CC1O)C(O)=NCC(=O)O)C(=O)O[Si](C)(C)C3698.6Semi standard non polar33892256
2,3-Dihydro-2-S-glutathionyl-3-hydroxy bromobenzene,2TMS,isomer #16C[Si](C)(C)N([C@@H](CCC(O)=N[C@@H](CSC1C(Br)=CC=CC1O)C(O)=NCC(=O)O)C(=O)O)[Si](C)(C)C3913.6Semi standard non polar33892256
2,3-Dihydro-2-S-glutathionyl-3-hydroxy bromobenzene,2TMS,isomer #2C[Si](C)(C)OC(CC[C@H](N)C(=O)O)=N[C@@H](CSC1C(Br)=CC=CC1O[Si](C)(C)C)C(O)=NCC(=O)O3665.8Semi standard non polar33892256
2,3-Dihydro-2-S-glutathionyl-3-hydroxy bromobenzene,2TMS,isomer #3C[Si](C)(C)OC(CC[C@H](N)C(=O)O)=N[C@@H](CSC1C(Br)=CC=CC1O)C(=NCC(=O)O)O[Si](C)(C)C3680.5Semi standard non polar33892256
2,3-Dihydro-2-S-glutathionyl-3-hydroxy bromobenzene,2TMS,isomer #4C[Si](C)(C)OC(=O)CN=C(O)[C@H](CSC1C(Br)=CC=CC1O)N=C(CC[C@H](N)C(=O)O)O[Si](C)(C)C3688.7Semi standard non polar33892256
2,3-Dihydro-2-S-glutathionyl-3-hydroxy bromobenzene,2TMS,isomer #5C[Si](C)(C)N[C@@H](CCC(=N[C@@H](CSC1C(Br)=CC=CC1O)C(O)=NCC(=O)O)O[Si](C)(C)C)C(=O)O3761.0Semi standard non polar33892256
2,3-Dihydro-2-S-glutathionyl-3-hydroxy bromobenzene,2TMS,isomer #6C[Si](C)(C)OC(=O)[C@@H](N)CCC(O)=N[C@@H](CSC1C(Br)=CC=CC1O[Si](C)(C)C)C(O)=NCC(=O)O3593.7Semi standard non polar33892256
2,3-Dihydro-2-S-glutathionyl-3-hydroxy bromobenzene,2TMS,isomer #7C[Si](C)(C)OC(=NCC(=O)O)[C@H](CSC1C(Br)=CC=CC1O[Si](C)(C)C)N=C(O)CC[C@H](N)C(=O)O3635.4Semi standard non polar33892256
2,3-Dihydro-2-S-glutathionyl-3-hydroxy bromobenzene,2TMS,isomer #8C[Si](C)(C)OC(=O)CN=C(O)[C@H](CSC1C(Br)=CC=CC1O[Si](C)(C)C)N=C(O)CC[C@H](N)C(=O)O3652.8Semi standard non polar33892256
2,3-Dihydro-2-S-glutathionyl-3-hydroxy bromobenzene,2TMS,isomer #9C[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CSC1C(Br)=CC=CC1O[Si](C)(C)C)C(O)=NCC(=O)O)C(=O)O3722.5Semi standard non polar33892256
2,3-Dihydro-2-S-glutathionyl-3-hydroxy bromobenzene,3TMS,isomer #1C[Si](C)(C)OC(=O)[C@@H](N)CCC(=N[C@@H](CSC1C(Br)=CC=CC1O[Si](C)(C)C)C(O)=NCC(=O)O)O[Si](C)(C)C3507.7Semi standard non polar33892256
2,3-Dihydro-2-S-glutathionyl-3-hydroxy bromobenzene,3TMS,isomer #10C[Si](C)(C)N[C@@H](CCC(=N[C@@H](CSC1C(Br)=CC=CC1O)C(O)=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O3659.8Semi standard non polar33892256
2,3-Dihydro-2-S-glutathionyl-3-hydroxy bromobenzene,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](CSC1C(Br)=CC=CC1O)C(O)=NCC(=O)O3836.3Semi standard non polar33892256
2,3-Dihydro-2-S-glutathionyl-3-hydroxy bromobenzene,3TMS,isomer #12C[Si](C)(C)OC(=O)[C@@H](N)CCC(O)=N[C@@H](CSC1C(Br)=CC=CC1O[Si](C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C3479.6Semi standard non polar33892256
2,3-Dihydro-2-S-glutathionyl-3-hydroxy bromobenzene,3TMS,isomer #13C[Si](C)(C)OC(=O)CN=C(O)[C@H](CSC1C(Br)=CC=CC1O[Si](C)(C)C)N=C(O)CC[C@H](N)C(=O)O[Si](C)(C)C3532.0Semi standard non polar33892256
2,3-Dihydro-2-S-glutathionyl-3-hydroxy bromobenzene,3TMS,isomer #14C[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CSC1C(Br)=CC=CC1O[Si](C)(C)C)C(O)=NCC(=O)O)C(=O)O[Si](C)(C)C3588.8Semi standard non polar33892256
2,3-Dihydro-2-S-glutathionyl-3-hydroxy bromobenzene,3TMS,isomer #15C[Si](C)(C)OC(=O)CN=C(O[Si](C)(C)C)[C@H](CSC1C(Br)=CC=CC1O[Si](C)(C)C)N=C(O)CC[C@H](N)C(=O)O3508.8Semi standard non polar33892256
2,3-Dihydro-2-S-glutathionyl-3-hydroxy bromobenzene,3TMS,isomer #16C[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CSC1C(Br)=CC=CC1O[Si](C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C)C(=O)O3618.7Semi standard non polar33892256
2,3-Dihydro-2-S-glutathionyl-3-hydroxy bromobenzene,3TMS,isomer #17C[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CSC1C(Br)=CC=CC1O[Si](C)(C)C)C(O)=NCC(=O)O[Si](C)(C)C)C(=O)O3627.8Semi standard non polar33892256
2,3-Dihydro-2-S-glutathionyl-3-hydroxy bromobenzene,3TMS,isomer #18C[Si](C)(C)OC1C=CC=C(Br)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)O3782.6Semi standard non polar33892256
2,3-Dihydro-2-S-glutathionyl-3-hydroxy bromobenzene,3TMS,isomer #19C[Si](C)(C)OC(=O)CN=C(O[Si](C)(C)C)[C@H](CSC1C(Br)=CC=CC1O)N=C(O)CC[C@H](N)C(=O)O[Si](C)(C)C3502.6Semi standard non polar33892256
2,3-Dihydro-2-S-glutathionyl-3-hydroxy bromobenzene,3TMS,isomer #2C[Si](C)(C)OC(=O)[C@@H](N)CCC(=N[C@@H](CSC1C(Br)=CC=CC1O)C(=NCC(=O)O)O[Si](C)(C)C)O[Si](C)(C)C3521.7Semi standard non polar33892256
2,3-Dihydro-2-S-glutathionyl-3-hydroxy bromobenzene,3TMS,isomer #20C[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CSC1C(Br)=CC=CC1O)C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O3615.4Semi standard non polar33892256
2,3-Dihydro-2-S-glutathionyl-3-hydroxy bromobenzene,3TMS,isomer #21C[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CSC1C(Br)=CC=CC1O)C(=NCC(=O)O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C3591.1Semi standard non polar33892256
2,3-Dihydro-2-S-glutathionyl-3-hydroxy bromobenzene,3TMS,isomer #22C[Si](C)(C)OC(=NCC(=O)O)[C@H](CSC1C(Br)=CC=CC1O)N=C(O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C3783.9Semi standard non polar33892256
2,3-Dihydro-2-S-glutathionyl-3-hydroxy bromobenzene,3TMS,isomer #23C[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CSC1C(Br)=CC=CC1O)C(O)=NCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C3616.2Semi standard non polar33892256
2,3-Dihydro-2-S-glutathionyl-3-hydroxy bromobenzene,3TMS,isomer #24C[Si](C)(C)OC(=O)CN=C(O)[C@H](CSC1C(Br)=CC=CC1O)N=C(O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C3791.0Semi standard non polar33892256
2,3-Dihydro-2-S-glutathionyl-3-hydroxy bromobenzene,3TMS,isomer #25C[Si](C)(C)OC(=O)[C@H](CCC(O)=N[C@@H](CSC1C(Br)=CC=CC1O)C(O)=NCC(=O)O)N([Si](C)(C)C)[Si](C)(C)C3767.0Semi standard non polar33892256
2,3-Dihydro-2-S-glutathionyl-3-hydroxy bromobenzene,3TMS,isomer #3C[Si](C)(C)OC(=O)CN=C(O)[C@H](CSC1C(Br)=CC=CC1O)N=C(CC[C@H](N)C(=O)O[Si](C)(C)C)O[Si](C)(C)C3550.6Semi standard non polar33892256
2,3-Dihydro-2-S-glutathionyl-3-hydroxy bromobenzene,3TMS,isomer #4C[Si](C)(C)N[C@@H](CCC(=N[C@@H](CSC1C(Br)=CC=CC1O)C(O)=NCC(=O)O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C3615.7Semi standard non polar33892256
2,3-Dihydro-2-S-glutathionyl-3-hydroxy bromobenzene,3TMS,isomer #5C[Si](C)(C)OC(CC[C@H](N)C(=O)O)=N[C@@H](CSC1C(Br)=CC=CC1O[Si](C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C3535.1Semi standard non polar33892256
2,3-Dihydro-2-S-glutathionyl-3-hydroxy bromobenzene,3TMS,isomer #6C[Si](C)(C)OC(=O)CN=C(O)[C@H](CSC1C(Br)=CC=CC1O[Si](C)(C)C)N=C(CC[C@H](N)C(=O)O)O[Si](C)(C)C3554.5Semi standard non polar33892256
2,3-Dihydro-2-S-glutathionyl-3-hydroxy bromobenzene,3TMS,isomer #7C[Si](C)(C)N[C@@H](CCC(=N[C@@H](CSC1C(Br)=CC=CC1O[Si](C)(C)C)C(O)=NCC(=O)O)O[Si](C)(C)C)C(=O)O3637.0Semi standard non polar33892256
2,3-Dihydro-2-S-glutathionyl-3-hydroxy bromobenzene,3TMS,isomer #8C[Si](C)(C)OC(=O)CN=C(O[Si](C)(C)C)[C@H](CSC1C(Br)=CC=CC1O)N=C(CC[C@H](N)C(=O)O)O[Si](C)(C)C3561.5Semi standard non polar33892256
2,3-Dihydro-2-S-glutathionyl-3-hydroxy bromobenzene,3TMS,isomer #9C[Si](C)(C)N[C@@H](CCC(=N[C@@H](CSC1C(Br)=CC=CC1O)C(=NCC(=O)O)O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O3647.8Semi standard non polar33892256
2,3-Dihydro-2-S-glutathionyl-3-hydroxy bromobenzene,4TMS,isomer #1C[Si](C)(C)OC(=O)[C@@H](N)CCC(=N[C@@H](CSC1C(Br)=CC=CC1O[Si](C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C)O[Si](C)(C)C3406.6Semi standard non polar33892256
2,3-Dihydro-2-S-glutathionyl-3-hydroxy bromobenzene,4TMS,isomer #10C[Si](C)(C)N[C@@H](CCC(=N[C@@H](CSC1C(Br)=CC=CC1O[Si](C)(C)C)C(O)=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O3560.1Semi standard non polar33892256
2,3-Dihydro-2-S-glutathionyl-3-hydroxy bromobenzene,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](CSC1C(Br)=CC=CC1O[Si](C)(C)C)C(O)=NCC(=O)O3689.3Semi standard non polar33892256
2,3-Dihydro-2-S-glutathionyl-3-hydroxy bromobenzene,4TMS,isomer #12C[Si](C)(C)N[C@@H](CCC(=N[C@@H](CSC1C(Br)=CC=CC1O)C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O3549.2Semi standard non polar33892256
2,3-Dihydro-2-S-glutathionyl-3-hydroxy bromobenzene,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](CSC1C(Br)=CC=CC1O)C(=NCC(=O)O)O[Si](C)(C)C3709.8Semi standard non polar33892256
2,3-Dihydro-2-S-glutathionyl-3-hydroxy bromobenzene,4TMS,isomer #14C[Si](C)(C)OC(=O)CN=C(O)[C@H](CSC1C(Br)=CC=CC1O)N=C(CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C3719.3Semi standard non polar33892256
2,3-Dihydro-2-S-glutathionyl-3-hydroxy bromobenzene,4TMS,isomer #15C[Si](C)(C)OC(=O)CN=C(O[Si](C)(C)C)[C@H](CSC1C(Br)=CC=CC1O[Si](C)(C)C)N=C(O)CC[C@H](N)C(=O)O[Si](C)(C)C3390.7Semi standard non polar33892256
2,3-Dihydro-2-S-glutathionyl-3-hydroxy bromobenzene,4TMS,isomer #16C[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CSC1C(Br)=CC=CC1O[Si](C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C3500.8Semi standard non polar33892256
2,3-Dihydro-2-S-glutathionyl-3-hydroxy bromobenzene,4TMS,isomer #17C[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CSC1C(Br)=CC=CC1O[Si](C)(C)C)C(O)=NCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C3532.7Semi standard non polar33892256
2,3-Dihydro-2-S-glutathionyl-3-hydroxy bromobenzene,4TMS,isomer #18C[Si](C)(C)OC(=O)[C@H](CCC(O)=N[C@@H](CSC1C(Br)=CC=CC1O[Si](C)(C)C)C(O)=NCC(=O)O)N([Si](C)(C)C)[Si](C)(C)C3652.6Semi standard non polar33892256
2,3-Dihydro-2-S-glutathionyl-3-hydroxy bromobenzene,4TMS,isomer #19C[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CSC1C(Br)=CC=CC1O[Si](C)(C)C)C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O3517.2Semi standard non polar33892256
2,3-Dihydro-2-S-glutathionyl-3-hydroxy bromobenzene,4TMS,isomer #2C[Si](C)(C)OC(=O)CN=C(O)[C@H](CSC1C(Br)=CC=CC1O[Si](C)(C)C)N=C(CC[C@H](N)C(=O)O[Si](C)(C)C)O[Si](C)(C)C3437.8Semi standard non polar33892256
2,3-Dihydro-2-S-glutathionyl-3-hydroxy bromobenzene,4TMS,isomer #20C[Si](C)(C)OC(=NCC(=O)O)[C@H](CSC1C(Br)=CC=CC1O[Si](C)(C)C)N=C(O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C3655.8Semi standard non polar33892256
2,3-Dihydro-2-S-glutathionyl-3-hydroxy bromobenzene,4TMS,isomer #21C[Si](C)(C)OC(=O)CN=C(O)[C@H](CSC1C(Br)=CC=CC1O[Si](C)(C)C)N=C(O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C3674.9Semi standard non polar33892256
2,3-Dihydro-2-S-glutathionyl-3-hydroxy bromobenzene,4TMS,isomer #22C[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CSC1C(Br)=CC=CC1O)C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O[Si](C)(C)C3492.8Semi standard non polar33892256
2,3-Dihydro-2-S-glutathionyl-3-hydroxy bromobenzene,4TMS,isomer #23C[Si](C)(C)OC(=O)CN=C(O[Si](C)(C)C)[C@H](CSC1C(Br)=CC=CC1O)N=C(O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C3675.5Semi standard non polar33892256
2,3-Dihydro-2-S-glutathionyl-3-hydroxy bromobenzene,4TMS,isomer #24C[Si](C)(C)OC(=O)[C@H](CCC(O)=N[C@@H](CSC1C(Br)=CC=CC1O)C(=NCC(=O)O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C3659.6Semi standard non polar33892256
2,3-Dihydro-2-S-glutathionyl-3-hydroxy bromobenzene,4TMS,isomer #25C[Si](C)(C)OC(=O)CN=C(O)[C@H](CSC1C(Br)=CC=CC1O)N=C(O)CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C3691.2Semi standard non polar33892256
2,3-Dihydro-2-S-glutathionyl-3-hydroxy bromobenzene,4TMS,isomer #3C[Si](C)(C)N[C@@H](CCC(=N[C@@H](CSC1C(Br)=CC=CC1O[Si](C)(C)C)C(O)=NCC(=O)O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C3519.0Semi standard non polar33892256
2,3-Dihydro-2-S-glutathionyl-3-hydroxy bromobenzene,4TMS,isomer #4C[Si](C)(C)OC(=O)CN=C(O[Si](C)(C)C)[C@H](CSC1C(Br)=CC=CC1O)N=C(CC[C@H](N)C(=O)O[Si](C)(C)C)O[Si](C)(C)C3433.4Semi standard non polar33892256
2,3-Dihydro-2-S-glutathionyl-3-hydroxy bromobenzene,4TMS,isomer #5C[Si](C)(C)N[C@@H](CCC(=N[C@@H](CSC1C(Br)=CC=CC1O)C(=NCC(=O)O)O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O[Si](C)(C)C3526.2Semi standard non polar33892256
2,3-Dihydro-2-S-glutathionyl-3-hydroxy bromobenzene,4TMS,isomer #6C[Si](C)(C)N[C@@H](CCC(=N[C@@H](CSC1C(Br)=CC=CC1O)C(O)=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O[Si](C)(C)C3535.6Semi standard non polar33892256
2,3-Dihydro-2-S-glutathionyl-3-hydroxy bromobenzene,4TMS,isomer #7C[Si](C)(C)OC(=O)[C@H](CCC(=N[C@@H](CSC1C(Br)=CC=CC1O)C(O)=NCC(=O)O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C3687.2Semi standard non polar33892256
2,3-Dihydro-2-S-glutathionyl-3-hydroxy bromobenzene,4TMS,isomer #8C[Si](C)(C)OC(=O)CN=C(O[Si](C)(C)C)[C@H](CSC1C(Br)=CC=CC1O[Si](C)(C)C)N=C(CC[C@H](N)C(=O)O)O[Si](C)(C)C3422.2Semi standard non polar33892256
2,3-Dihydro-2-S-glutathionyl-3-hydroxy bromobenzene,4TMS,isomer #9C[Si](C)(C)N[C@@H](CCC(=N[C@@H](CSC1C(Br)=CC=CC1O[Si](C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O3563.4Semi standard non polar33892256
2,3-Dihydro-2-S-glutathionyl-3-hydroxy bromobenzene,5TMS,isomer #1C[Si](C)(C)OC(=O)CN=C(O[Si](C)(C)C)[C@H](CSC1C(Br)=CC=CC1O[Si](C)(C)C)N=C(CC[C@H](N)C(=O)O[Si](C)(C)C)O[Si](C)(C)C3360.8Semi standard non polar33892256
2,3-Dihydro-2-S-glutathionyl-3-hydroxy bromobenzene,5TMS,isomer #10C[Si](C)(C)OC(=O)CN=C(O)[C@H](CSC1C(Br)=CC=CC1O[Si](C)(C)C)N=C(CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C3611.7Semi standard non polar33892256
2,3-Dihydro-2-S-glutathionyl-3-hydroxy bromobenzene,5TMS,isomer #11C[Si](C)(C)OC(=O)CN=C(O[Si](C)(C)C)[C@H](CSC1C(Br)=CC=CC1O)N=C(CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C3648.1Semi standard non polar33892256
2,3-Dihydro-2-S-glutathionyl-3-hydroxy bromobenzene,5TMS,isomer #12C[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CSC1C(Br)=CC=CC1O[Si](C)(C)C)C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O[Si](C)(C)C3421.5Semi standard non polar33892256
2,3-Dihydro-2-S-glutathionyl-3-hydroxy bromobenzene,5TMS,isomer #13C[Si](C)(C)OC(=O)[C@H](CCC(O)=N[C@@H](CSC1C(Br)=CC=CC1O[Si](C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C3559.4Semi standard non polar33892256
2,3-Dihydro-2-S-glutathionyl-3-hydroxy bromobenzene,5TMS,isomer #14C[Si](C)(C)OC(=O)CN=C(O)[C@H](CSC1C(Br)=CC=CC1O[Si](C)(C)C)N=C(O)CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C3585.4Semi standard non polar33892256
2,3-Dihydro-2-S-glutathionyl-3-hydroxy bromobenzene,5TMS,isomer #15C[Si](C)(C)OC(=O)CN=C(O[Si](C)(C)C)[C@H](CSC1C(Br)=CC=CC1O[Si](C)(C)C)N=C(O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C3574.3Semi standard non polar33892256
2,3-Dihydro-2-S-glutathionyl-3-hydroxy bromobenzene,5TMS,isomer #16C[Si](C)(C)OC(=O)CN=C(O[Si](C)(C)C)[C@H](CSC1C(Br)=CC=CC1O)N=C(O)CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C3590.8Semi standard non polar33892256
2,3-Dihydro-2-S-glutathionyl-3-hydroxy bromobenzene,5TMS,isomer #2C[Si](C)(C)N[C@@H](CCC(=N[C@@H](CSC1C(Br)=CC=CC1O[Si](C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O[Si](C)(C)C3446.3Semi standard non polar33892256
2,3-Dihydro-2-S-glutathionyl-3-hydroxy bromobenzene,5TMS,isomer #3C[Si](C)(C)N[C@@H](CCC(=N[C@@H](CSC1C(Br)=CC=CC1O[Si](C)(C)C)C(O)=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O[Si](C)(C)C3468.8Semi standard non polar33892256
2,3-Dihydro-2-S-glutathionyl-3-hydroxy bromobenzene,5TMS,isomer #4C[Si](C)(C)OC(=O)[C@H](CCC(=N[C@@H](CSC1C(Br)=CC=CC1O[Si](C)(C)C)C(O)=NCC(=O)O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C3582.5Semi standard non polar33892256
2,3-Dihydro-2-S-glutathionyl-3-hydroxy bromobenzene,5TMS,isomer #5C[Si](C)(C)N[C@@H](CCC(=N[C@@H](CSC1C(Br)=CC=CC1O)C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O[Si](C)(C)C3448.0Semi standard non polar33892256
2,3-Dihydro-2-S-glutathionyl-3-hydroxy bromobenzene,5TMS,isomer #6C[Si](C)(C)OC(=O)[C@H](CCC(=N[C@@H](CSC1C(Br)=CC=CC1O)C(=NCC(=O)O)O[Si](C)(C)C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C3622.7Semi standard non polar33892256
2,3-Dihydro-2-S-glutathionyl-3-hydroxy bromobenzene,5TMS,isomer #7C[Si](C)(C)OC(=O)CN=C(O)[C@H](CSC1C(Br)=CC=CC1O)N=C(CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C3626.2Semi standard non polar33892256
2,3-Dihydro-2-S-glutathionyl-3-hydroxy bromobenzene,5TMS,isomer #8C[Si](C)(C)N[C@@H](CCC(=N[C@@H](CSC1C(Br)=CC=CC1O[Si](C)(C)C)C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O3468.4Semi standard non polar33892256
2,3-Dihydro-2-S-glutathionyl-3-hydroxy bromobenzene,5TMS,isomer #9C[Si](C)(C)OC(CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)=N[C@@H](CSC1C(Br)=CC=CC1O[Si](C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C3625.5Semi standard non polar33892256
2,3-Dihydro-2-S-glutathionyl-3-hydroxy bromobenzene,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(CC[C@H](N)C(=O)O)=N[C@@H](CSC1C(Br)=CC=CC1O)C(O)=NCC(=O)O4011.7Semi standard non polar33892256
2,3-Dihydro-2-S-glutathionyl-3-hydroxy bromobenzene,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1C=CC=C(Br)C1SC[C@H](N=C(O)CC[C@H](N)C(=O)O)C(O)=NCC(=O)O3978.1Semi standard non polar33892256
2,3-Dihydro-2-S-glutathionyl-3-hydroxy bromobenzene,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=NCC(=O)O)[C@H](CSC1C(Br)=CC=CC1O)N=C(O)CC[C@H](N)C(=O)O3944.1Semi standard non polar33892256
2,3-Dihydro-2-S-glutathionyl-3-hydroxy bromobenzene,1TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC(=O)CN=C(O)[C@H](CSC1C(Br)=CC=CC1O)N=C(O)CC[C@H](N)C(=O)O4024.6Semi standard non polar33892256
2,3-Dihydro-2-S-glutathionyl-3-hydroxy bromobenzene,1TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC(=O)[C@@H](N)CCC(O)=N[C@@H](CSC1C(Br)=CC=CC1O)C(O)=NCC(=O)O3942.4Semi standard non polar33892256
2,3-Dihydro-2-S-glutathionyl-3-hydroxy bromobenzene,1TBDMS,isomer #6CC(C)(C)[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CSC1C(Br)=CC=CC1O)C(O)=NCC(=O)O)C(=O)O4057.0Semi standard non polar33892256
2,3-Dihydro-2-S-glutathionyl-3-hydroxy bromobenzene,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)[C@@H](N)CCC(=N[C@@H](CSC1C(Br)=CC=CC1O)C(O)=NCC(=O)O)O[Si](C)(C)C(C)(C)C4016.7Semi standard non polar33892256
2,3-Dihydro-2-S-glutathionyl-3-hydroxy bromobenzene,2TBDMS,isomer #10CC(C)(C)[Si](C)(C)OC(=O)CN=C(O[Si](C)(C)C(C)(C)C)[C@H](CSC1C(Br)=CC=CC1O)N=C(O)CC[C@H](N)C(=O)O4026.8Semi standard non polar33892256
2,3-Dihydro-2-S-glutathionyl-3-hydroxy bromobenzene,2TBDMS,isomer #11CC(C)(C)[Si](C)(C)OC(=O)[C@@H](N)CCC(O)=N[C@@H](CSC1C(Br)=CC=CC1O)C(=NCC(=O)O)O[Si](C)(C)C(C)(C)C3983.8Semi standard non polar33892256
2,3-Dihydro-2-S-glutathionyl-3-hydroxy bromobenzene,2TBDMS,isomer #12CC(C)(C)[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CSC1C(Br)=CC=CC1O)C(=NCC(=O)O)O[Si](C)(C)C(C)(C)C)C(=O)O4103.5Semi standard non polar33892256
2,3-Dihydro-2-S-glutathionyl-3-hydroxy bromobenzene,2TBDMS,isomer #13CC(C)(C)[Si](C)(C)OC(=O)CN=C(O)[C@H](CSC1C(Br)=CC=CC1O)N=C(O)CC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C4054.2Semi standard non polar33892256
2,3-Dihydro-2-S-glutathionyl-3-hydroxy bromobenzene,2TBDMS,isomer #14CC(C)(C)[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CSC1C(Br)=CC=CC1O)C(O)=NCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O4160.8Semi standard non polar33892256
2,3-Dihydro-2-S-glutathionyl-3-hydroxy bromobenzene,2TBDMS,isomer #15CC(C)(C)[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CSC1C(Br)=CC=CC1O)C(O)=NCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C4101.5Semi standard non polar33892256
2,3-Dihydro-2-S-glutathionyl-3-hydroxy bromobenzene,2TBDMS,isomer #16CC(C)(C)[Si](C)(C)N([C@@H](CCC(O)=N[C@@H](CSC1C(Br)=CC=CC1O)C(O)=NCC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C4268.9Semi standard non polar33892256
2,3-Dihydro-2-S-glutathionyl-3-hydroxy bromobenzene,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(CC[C@H](N)C(=O)O)=N[C@@H](CSC1C(Br)=CC=CC1O[Si](C)(C)C(C)(C)C)C(O)=NCC(=O)O4027.7Semi standard non polar33892256
2,3-Dihydro-2-S-glutathionyl-3-hydroxy bromobenzene,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(CC[C@H](N)C(=O)O)=N[C@@H](CSC1C(Br)=CC=CC1O)C(=NCC(=O)O)O[Si](C)(C)C(C)(C)C4030.2Semi standard non polar33892256
2,3-Dihydro-2-S-glutathionyl-3-hydroxy bromobenzene,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC(=O)CN=C(O)[C@H](CSC1C(Br)=CC=CC1O)N=C(CC[C@H](N)C(=O)O)O[Si](C)(C)C(C)(C)C4089.5Semi standard non polar33892256
2,3-Dihydro-2-S-glutathionyl-3-hydroxy bromobenzene,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)N[C@@H](CCC(=N[C@@H](CSC1C(Br)=CC=CC1O)C(O)=NCC(=O)O)O[Si](C)(C)C(C)(C)C)C(=O)O4157.0Semi standard non polar33892256
2,3-Dihydro-2-S-glutathionyl-3-hydroxy bromobenzene,2TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC(=O)[C@@H](N)CCC(O)=N[C@@H](CSC1C(Br)=CC=CC1O[Si](C)(C)C(C)(C)C)C(O)=NCC(=O)O4002.2Semi standard non polar33892256
2,3-Dihydro-2-S-glutathionyl-3-hydroxy bromobenzene,2TBDMS,isomer #7CC(C)(C)[Si](C)(C)OC(=NCC(=O)O)[C@H](CSC1C(Br)=CC=CC1O[Si](C)(C)C(C)(C)C)N=C(O)CC[C@H](N)C(=O)O3985.4Semi standard non polar33892256
2,3-Dihydro-2-S-glutathionyl-3-hydroxy bromobenzene,2TBDMS,isomer #8CC(C)(C)[Si](C)(C)OC(=O)CN=C(O)[C@H](CSC1C(Br)=CC=CC1O[Si](C)(C)C(C)(C)C)N=C(O)CC[C@H](N)C(=O)O4055.1Semi standard non polar33892256
2,3-Dihydro-2-S-glutathionyl-3-hydroxy bromobenzene,2TBDMS,isomer #9CC(C)(C)[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CSC1C(Br)=CC=CC1O[Si](C)(C)C(C)(C)C)C(O)=NCC(=O)O)C(=O)O4087.6Semi standard non polar33892256
2,3-Dihydro-2-S-glutathionyl-3-hydroxy bromobenzene,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)[C@@H](N)CCC(=N[C@@H](CSC1C(Br)=CC=CC1O[Si](C)(C)C(C)(C)C)C(O)=NCC(=O)O)O[Si](C)(C)C(C)(C)C4097.4Semi standard non polar33892256
2,3-Dihydro-2-S-glutathionyl-3-hydroxy bromobenzene,3TBDMS,isomer #10CC(C)(C)[Si](C)(C)N[C@@H](CCC(=N[C@@H](CSC1C(Br)=CC=CC1O)C(O)=NCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=O)O4251.8Semi standard non polar33892256
2,3-Dihydro-2-S-glutathionyl-3-hydroxy bromobenzene,3TBDMS,isomer #11CC(C)(C)[Si](C)(C)OC(CC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N[C@@H](CSC1C(Br)=CC=CC1O)C(O)=NCC(=O)O4417.8Semi standard non polar33892256
2,3-Dihydro-2-S-glutathionyl-3-hydroxy bromobenzene,3TBDMS,isomer #12CC(C)(C)[Si](C)(C)OC(=O)[C@@H](N)CCC(O)=N[C@@H](CSC1C(Br)=CC=CC1O[Si](C)(C)C(C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C(C)(C)C4069.9Semi standard non polar33892256
2,3-Dihydro-2-S-glutathionyl-3-hydroxy bromobenzene,3TBDMS,isomer #13CC(C)(C)[Si](C)(C)OC(=O)CN=C(O)[C@H](CSC1C(Br)=CC=CC1O[Si](C)(C)C(C)(C)C)N=C(O)CC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C4146.2Semi standard non polar33892256
2,3-Dihydro-2-S-glutathionyl-3-hydroxy bromobenzene,3TBDMS,isomer #14CC(C)(C)[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CSC1C(Br)=CC=CC1O[Si](C)(C)C(C)(C)C)C(O)=NCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C4182.5Semi standard non polar33892256
2,3-Dihydro-2-S-glutathionyl-3-hydroxy bromobenzene,3TBDMS,isomer #15CC(C)(C)[Si](C)(C)OC(=O)CN=C(O[Si](C)(C)C(C)(C)C)[C@H](CSC1C(Br)=CC=CC1O[Si](C)(C)C(C)(C)C)N=C(O)CC[C@H](N)C(=O)O4086.4Semi standard non polar33892256
2,3-Dihydro-2-S-glutathionyl-3-hydroxy bromobenzene,3TBDMS,isomer #16CC(C)(C)[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CSC1C(Br)=CC=CC1O[Si](C)(C)C(C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C(C)(C)C)C(=O)O4170.3Semi standard non polar33892256
2,3-Dihydro-2-S-glutathionyl-3-hydroxy bromobenzene,3TBDMS,isomer #17CC(C)(C)[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CSC1C(Br)=CC=CC1O[Si](C)(C)C(C)(C)C)C(O)=NCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O4211.8Semi standard non polar33892256
2,3-Dihydro-2-S-glutathionyl-3-hydroxy bromobenzene,3TBDMS,isomer #18CC(C)(C)[Si](C)(C)OC1C=CC=C(Br)C1SC[C@H](N=C(O)CC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(O)=NCC(=O)O4368.8Semi standard non polar33892256
2,3-Dihydro-2-S-glutathionyl-3-hydroxy bromobenzene,3TBDMS,isomer #19CC(C)(C)[Si](C)(C)OC(=O)CN=C(O[Si](C)(C)C(C)(C)C)[C@H](CSC1C(Br)=CC=CC1O)N=C(O)CC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C4090.3Semi standard non polar33892256
2,3-Dihydro-2-S-glutathionyl-3-hydroxy bromobenzene,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)[C@@H](N)CCC(=N[C@@H](CSC1C(Br)=CC=CC1O)C(=NCC(=O)O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C4091.6Semi standard non polar33892256
2,3-Dihydro-2-S-glutathionyl-3-hydroxy bromobenzene,3TBDMS,isomer #20CC(C)(C)[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CSC1C(Br)=CC=CC1O)C(=NCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=O)O4212.2Semi standard non polar33892256
2,3-Dihydro-2-S-glutathionyl-3-hydroxy bromobenzene,3TBDMS,isomer #21CC(C)(C)[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CSC1C(Br)=CC=CC1O)C(=NCC(=O)O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C4176.6Semi standard non polar33892256
2,3-Dihydro-2-S-glutathionyl-3-hydroxy bromobenzene,3TBDMS,isomer #22CC(C)(C)[Si](C)(C)OC(=NCC(=O)O)[C@H](CSC1C(Br)=CC=CC1O)N=C(O)CC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4377.2Semi standard non polar33892256
2,3-Dihydro-2-S-glutathionyl-3-hydroxy bromobenzene,3TBDMS,isomer #23CC(C)(C)[Si](C)(C)N[C@@H](CCC(O)=N[C@@H](CSC1C(Br)=CC=CC1O)C(O)=NCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C4233.5Semi standard non polar33892256
2,3-Dihydro-2-S-glutathionyl-3-hydroxy bromobenzene,3TBDMS,isomer #24CC(C)(C)[Si](C)(C)OC(=O)CN=C(O)[C@H](CSC1C(Br)=CC=CC1O)N=C(O)CC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4424.4Semi standard non polar33892256
2,3-Dihydro-2-S-glutathionyl-3-hydroxy bromobenzene,3TBDMS,isomer #25CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCC(O)=N[C@@H](CSC1C(Br)=CC=CC1O)C(O)=NCC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4396.9Semi standard non polar33892256
2,3-Dihydro-2-S-glutathionyl-3-hydroxy bromobenzene,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)CN=C(O)[C@H](CSC1C(Br)=CC=CC1O)N=C(CC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C4127.3Semi standard non polar33892256
2,3-Dihydro-2-S-glutathionyl-3-hydroxy bromobenzene,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)N[C@@H](CCC(=N[C@@H](CSC1C(Br)=CC=CC1O)C(O)=NCC(=O)O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C4206.8Semi standard non polar33892256
2,3-Dihydro-2-S-glutathionyl-3-hydroxy bromobenzene,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC(CC[C@H](N)C(=O)O)=N[C@@H](CSC1C(Br)=CC=CC1O[Si](C)(C)C(C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C(C)(C)C4094.7Semi standard non polar33892256
2,3-Dihydro-2-S-glutathionyl-3-hydroxy bromobenzene,3TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC(=O)CN=C(O)[C@H](CSC1C(Br)=CC=CC1O[Si](C)(C)C(C)(C)C)N=C(CC[C@H](N)C(=O)O)O[Si](C)(C)C(C)(C)C4134.3Semi standard non polar33892256
2,3-Dihydro-2-S-glutathionyl-3-hydroxy bromobenzene,3TBDMS,isomer #7CC(C)(C)[Si](C)(C)N[C@@H](CCC(=N[C@@H](CSC1C(Br)=CC=CC1O[Si](C)(C)C(C)(C)C)C(O)=NCC(=O)O)O[Si](C)(C)C(C)(C)C)C(=O)O4198.9Semi standard non polar33892256
2,3-Dihydro-2-S-glutathionyl-3-hydroxy bromobenzene,3TBDMS,isomer #8CC(C)(C)[Si](C)(C)OC(=O)CN=C(O[Si](C)(C)C(C)(C)C)[C@H](CSC1C(Br)=CC=CC1O)N=C(CC[C@H](N)C(=O)O)O[Si](C)(C)C(C)(C)C4123.3Semi standard non polar33892256
2,3-Dihydro-2-S-glutathionyl-3-hydroxy bromobenzene,3TBDMS,isomer #9CC(C)(C)[Si](C)(C)N[C@@H](CCC(=N[C@@H](CSC1C(Br)=CC=CC1O)C(=NCC(=O)O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=O)O4221.7Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2,3-Dihydro-2-S-glutathionyl-3-hydroxy bromobenzene GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a6u-8223900000-d28e12c2023be0fbd1072017-09-20Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,3-Dihydro-2-S-glutathionyl-3-hydroxy bromobenzene GC-MS (3 TMS) - 70eV, Positivesplash10-001i-9520118000-e81e6ce8574f798681372017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,3-Dihydro-2-S-glutathionyl-3-hydroxy bromobenzene GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,3-Dihydro-2-S-glutathionyl-3-hydroxy bromobenzene GC-MS (TBDMS_2_4) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,3-Dihydro-2-S-glutathionyl-3-hydroxy bromobenzene GC-MS (TBDMS_3_3) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,3-Dihydro-2-S-glutathionyl-3-hydroxy bromobenzene GC-MS (TBDMS_3_6) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,3-Dihydro-2-S-glutathionyl-3-hydroxy bromobenzene GC-MS (TBDMS_3_10) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,3-Dihydro-2-S-glutathionyl-3-hydroxy bromobenzene GC-MS ("2,3-Dihydro-2-S-glutathionyl-3-hydroxy bromobenzene,2TBDMS,#4" TMS) - 70eV, PositiveNot Available2021-10-14Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3-Dihydro-2-S-glutathionyl-3-hydroxy bromobenzene 10V, Negative-QTOFsplash10-0h09-0242900000-1a5c1f15dc7cd74cf7fb2015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3-Dihydro-2-S-glutathionyl-3-hydroxy bromobenzene 20V, Negative-QTOFsplash10-0f79-0891100000-36f60450b17e841052912015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3-Dihydro-2-S-glutathionyl-3-hydroxy bromobenzene 40V, Negative-QTOFsplash10-0ufv-1930000000-47ff8d9d52ecd62eb9a52015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3-Dihydro-2-S-glutathionyl-3-hydroxy bromobenzene 10V, Positive-QTOFsplash10-03l1-2034900000-9e29c053a3102e782c942015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3-Dihydro-2-S-glutathionyl-3-hydroxy bromobenzene 20V, Positive-QTOFsplash10-00dj-9147200000-79f78291fcb10f200d892015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3-Dihydro-2-S-glutathionyl-3-hydroxy bromobenzene 40V, Positive-QTOFsplash10-05fr-9351000000-2a2fe7b7a1d505d34b592015-09-15Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart 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 ID10128362
KEGG Compound IDC14848
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound11954067
PDB IDNot Available
ChEBI ID34228
Food Biomarker OntologyNot Available
VMH IDM00571
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
Bromobenzene-2,3-oxide + Glutathione → 2,3-Dihydro-2-S-glutathionyl-3-hydroxy bromobenzenedetails
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
Bromobenzene-2,3-oxide + Glutathione → 2,3-Dihydro-2-S-glutathionyl-3-hydroxy bromobenzenedetails
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
Bromobenzene-2,3-oxide + Glutathione → 2,3-Dihydro-2-S-glutathionyl-3-hydroxy bromobenzenedetails
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
Bromobenzene-2,3-oxide + Glutathione → 2,3-Dihydro-2-S-glutathionyl-3-hydroxy bromobenzenedetails
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
Bromobenzene-2,3-oxide + Glutathione → 2,3-Dihydro-2-S-glutathionyl-3-hydroxy bromobenzenedetails
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
Bromobenzene-2,3-oxide + Glutathione → 2,3-Dihydro-2-S-glutathionyl-3-hydroxy bromobenzenedetails
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
Bromobenzene-2,3-oxide + Glutathione → 2,3-Dihydro-2-S-glutathionyl-3-hydroxy bromobenzenedetails
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
Bromobenzene-2,3-oxide + Glutathione → 2,3-Dihydro-2-S-glutathionyl-3-hydroxy bromobenzenedetails
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
Bromobenzene-2,3-oxide + Glutathione → 2,3-Dihydro-2-S-glutathionyl-3-hydroxy bromobenzenedetails
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
Bromobenzene-2,3-oxide + Glutathione → 2,3-Dihydro-2-S-glutathionyl-3-hydroxy bromobenzenedetails

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