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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 23:39:25 UTC
Update Date2021-09-26 23:18:04 UTC
HMDB IDHMDB0260126
Secondary Accession NumbersNone
Metabolite Identification
Common Name(2R,4'R,8a'R)-1-(2-(4-(2-(2,4-Dichlorophenoxy)acetamido)phenyl)acetyl)-6'-oxotetrahydro-2'H,6'H-spiro[pyrrolidine-2,7'-pyrrolo[2,1-b][1,3]thiazine]-4'-carboxamide
Description1-(2-{4-[2-(2,4-dichlorophenoxy)acetamido]phenyl}acetyl)-6'-oxo-hexahydrospiro[pyrrolidine-2,7'-pyrrolo[2,1-b][1,3]thiazine]-4'-carboximidic acid belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond. Based on a literature review very few articles have been published on 1-(2-{4-[2-(2,4-dichlorophenoxy)acetamido]phenyl}acetyl)-6'-oxo-hexahydrospiro[pyrrolidine-2,7'-pyrrolo[2,1-b][1,3]thiazine]-4'-carboximidic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). (2r,4'r,8a'r)-1-(2-(4-(2-(2,4-dichlorophenoxy)acetamido)phenyl)acetyl)-6'-oxotetrahydro-2'h,6'h-spiro[pyrrolidine-2,7'-pyrrolo[2,1-b][1,3]thiazine]-4'-carboxamide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (2R,4'R,8a'R)-1-(2-(4-(2-(2,4-Dichlorophenoxy)acetamido)phenyl)acetyl)-6'-oxotetrahydro-2'H,6'H-spiro[pyrrolidine-2,7'-pyrrolo[2,1-b][1,3]thiazine]-4'-carboxamide is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
Thumb
Synonyms
ValueSource
1-(2-{4-[2-(2,4-dichlorophenoxy)acetamido]phenyl}acetyl)-6'-oxo-hexahydrospiro[pyrrolidine-2,7'-pyrrolo[2,1-b][1,3]thiazine]-4'-carboximidateGenerator
Chemical FormulaC27H28Cl2N4O5S
Average Molecular Weight591.5
Monoisotopic Molecular Weight590.1157466
IUPAC Name1-(2-{4-[2-(2,4-dichlorophenoxy)acetamido]phenyl}acetyl)-6'-oxo-hexahydrospiro[pyrrolidine-2,7'-pyrrolo[2,1-b][1,3]thiazine]-4'-carboxamide
Traditional Name1-(2-{4-[2-(2,4-dichlorophenoxy)acetamido]phenyl}acetyl)-6'-oxo-tetrahydro-2'H-spiro[pyrrolidine-2,7'-pyrrolo[2,1-b][1,3]thiazine]-4'-carboxamide
CAS Registry NumberNot Available
SMILES
NC(=O)C1CCSC2CC3(CCCN3C(=O)CC3=CC=C(NC(=O)COC4=C(Cl)C=C(Cl)C=C4)C=C3)C(=O)N12
InChI Identifier
InChI=1S/C27H28Cl2N4O5S/c28-17-4-7-21(19(29)13-17)38-15-22(34)31-18-5-2-16(3-6-18)12-23(35)32-10-1-9-27(32)14-24-33(26(27)37)20(25(30)36)8-11-39-24/h2-7,13,20,24H,1,8-12,14-15H2,(H2,30,36)(H,31,34)
InChI KeyHBLHLJXFIPCEMW-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentDipeptides
Alternative Parents
Substituents
  • Alpha-dipeptide
  • Alpha-amino acid amide
  • Phenylacetamide
  • Alpha-amino acid or derivatives
  • Anilide
  • Diazaspirononane
  • Phenoxy compound
  • N-arylamide
  • Phenol ether
  • N-acylpyrrolidine
  • 1,3-dichlorobenzene
  • Halobenzene
  • Chlorobenzene
  • Alkyl aryl ether
  • Benzenoid
  • N-alkylpyrrolidine
  • 1,3-thiazinane
  • 2-pyrrolidone
  • Pyrrolidone
  • Monocyclic benzene moiety
  • Aryl halide
  • Aryl chloride
  • Tertiary carboxylic acid amide
  • Pyrrolidine
  • Secondary carboxylic acid amide
  • Primary carboxylic acid amide
  • Lactam
  • Carboxamide group
  • Azacycle
  • Organoheterocyclic compound
  • Dialkylthioether
  • Hemithioaminal
  • Thioether
  • Ether
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Organochloride
  • Organohalogen compound
  • Carbonyl group
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
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
logP3.15ALOGPS
logP2.78ChemAxon
logS-5.2ALOGPS
pKa (Strongest Acidic)12.57ChemAxon
pKa (Strongest Basic)-1.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area122.04 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity149.35 m³·mol⁻¹ChemAxon
Polarizability58.6 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+221.06132859911
AllCCS[M+H-H2O]+220.14232859911
AllCCS[M+Na]+222.09932859911
AllCCS[M+NH4]+221.87332859911
AllCCS[M-H]-209.61232859911
AllCCS[M+Na-2H]-211.33232859911
AllCCS[M+HCOO]-213.35432859911
DeepCCS[M-2H]-252.77530932474
DeepCCS[M+Na]+228.230932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
(2R,4'R,8a'R)-1-(2-(4-(2-(2,4-Dichlorophenoxy)acetamido)phenyl)acetyl)-6'-oxotetrahydro-2'H,6'H-spiro[pyrrolidine-2,7'-pyrrolo[2,1-b][1,3]thiazine]-4'-carboxamideNC(=O)C1CCSC2CC3(CCCN3C(=O)CC3=CC=C(NC(=O)COC4=C(Cl)C=C(Cl)C=C4)C=C3)C(=O)N126196.2Standard polar33892256
(2R,4'R,8a'R)-1-(2-(4-(2-(2,4-Dichlorophenoxy)acetamido)phenyl)acetyl)-6'-oxotetrahydro-2'H,6'H-spiro[pyrrolidine-2,7'-pyrrolo[2,1-b][1,3]thiazine]-4'-carboxamideNC(=O)C1CCSC2CC3(CCCN3C(=O)CC3=CC=C(NC(=O)COC4=C(Cl)C=C(Cl)C=C4)C=C3)C(=O)N124548.5Standard non polar33892256
(2R,4'R,8a'R)-1-(2-(4-(2-(2,4-Dichlorophenoxy)acetamido)phenyl)acetyl)-6'-oxotetrahydro-2'H,6'H-spiro[pyrrolidine-2,7'-pyrrolo[2,1-b][1,3]thiazine]-4'-carboxamideNC(=O)C1CCSC2CC3(CCCN3C(=O)CC3=CC=C(NC(=O)COC4=C(Cl)C=C(Cl)C=C4)C=C3)C(=O)N125431.5Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
(2R,4'R,8a'R)-1-(2-(4-(2-(2,4-Dichlorophenoxy)acetamido)phenyl)acetyl)-6'-oxotetrahydro-2'H,6'H-spiro[pyrrolidine-2,7'-pyrrolo[2,1-b][1,3]thiazine]-4'-carboxamide,1TMS,isomer #1C[Si](C)(C)NC(=O)C1CCSC2CC3(CCCN3C(=O)CC3=CC=C(NC(=O)COC4=CC=C(Cl)C=C4Cl)C=C3)C(=O)N215034.9Semi standard non polar33892256
(2R,4'R,8a'R)-1-(2-(4-(2-(2,4-Dichlorophenoxy)acetamido)phenyl)acetyl)-6'-oxotetrahydro-2'H,6'H-spiro[pyrrolidine-2,7'-pyrrolo[2,1-b][1,3]thiazine]-4'-carboxamide,1TMS,isomer #1C[Si](C)(C)NC(=O)C1CCSC2CC3(CCCN3C(=O)CC3=CC=C(NC(=O)COC4=CC=C(Cl)C=C4Cl)C=C3)C(=O)N214534.3Standard non polar33892256
(2R,4'R,8a'R)-1-(2-(4-(2-(2,4-Dichlorophenoxy)acetamido)phenyl)acetyl)-6'-oxotetrahydro-2'H,6'H-spiro[pyrrolidine-2,7'-pyrrolo[2,1-b][1,3]thiazine]-4'-carboxamide,1TMS,isomer #1C[Si](C)(C)NC(=O)C1CCSC2CC3(CCCN3C(=O)CC3=CC=C(NC(=O)COC4=CC=C(Cl)C=C4Cl)C=C3)C(=O)N216498.5Standard polar33892256
(2R,4'R,8a'R)-1-(2-(4-(2-(2,4-Dichlorophenoxy)acetamido)phenyl)acetyl)-6'-oxotetrahydro-2'H,6'H-spiro[pyrrolidine-2,7'-pyrrolo[2,1-b][1,3]thiazine]-4'-carboxamide,1TMS,isomer #2C[Si](C)(C)N(C(=O)COC1=CC=C(Cl)C=C1Cl)C1=CC=C(CC(=O)N2CCCC23CC2SCCC(C(N)=O)N2C3=O)C=C14946.0Semi standard non polar33892256
(2R,4'R,8a'R)-1-(2-(4-(2-(2,4-Dichlorophenoxy)acetamido)phenyl)acetyl)-6'-oxotetrahydro-2'H,6'H-spiro[pyrrolidine-2,7'-pyrrolo[2,1-b][1,3]thiazine]-4'-carboxamide,1TMS,isomer #2C[Si](C)(C)N(C(=O)COC1=CC=C(Cl)C=C1Cl)C1=CC=C(CC(=O)N2CCCC23CC2SCCC(C(N)=O)N2C3=O)C=C14418.0Standard non polar33892256
(2R,4'R,8a'R)-1-(2-(4-(2-(2,4-Dichlorophenoxy)acetamido)phenyl)acetyl)-6'-oxotetrahydro-2'H,6'H-spiro[pyrrolidine-2,7'-pyrrolo[2,1-b][1,3]thiazine]-4'-carboxamide,1TMS,isomer #2C[Si](C)(C)N(C(=O)COC1=CC=C(Cl)C=C1Cl)C1=CC=C(CC(=O)N2CCCC23CC2SCCC(C(N)=O)N2C3=O)C=C16745.3Standard polar33892256
(2R,4'R,8a'R)-1-(2-(4-(2-(2,4-Dichlorophenoxy)acetamido)phenyl)acetyl)-6'-oxotetrahydro-2'H,6'H-spiro[pyrrolidine-2,7'-pyrrolo[2,1-b][1,3]thiazine]-4'-carboxamide,2TMS,isomer #1C[Si](C)(C)N(C(=O)C1CCSC2CC3(CCCN3C(=O)CC3=CC=C(NC(=O)COC4=CC=C(Cl)C=C4Cl)C=C3)C(=O)N21)[Si](C)(C)C5068.3Semi standard non polar33892256
(2R,4'R,8a'R)-1-(2-(4-(2-(2,4-Dichlorophenoxy)acetamido)phenyl)acetyl)-6'-oxotetrahydro-2'H,6'H-spiro[pyrrolidine-2,7'-pyrrolo[2,1-b][1,3]thiazine]-4'-carboxamide,2TMS,isomer #1C[Si](C)(C)N(C(=O)C1CCSC2CC3(CCCN3C(=O)CC3=CC=C(NC(=O)COC4=CC=C(Cl)C=C4Cl)C=C3)C(=O)N21)[Si](C)(C)C4591.3Standard non polar33892256
(2R,4'R,8a'R)-1-(2-(4-(2-(2,4-Dichlorophenoxy)acetamido)phenyl)acetyl)-6'-oxotetrahydro-2'H,6'H-spiro[pyrrolidine-2,7'-pyrrolo[2,1-b][1,3]thiazine]-4'-carboxamide,2TMS,isomer #1C[Si](C)(C)N(C(=O)C1CCSC2CC3(CCCN3C(=O)CC3=CC=C(NC(=O)COC4=CC=C(Cl)C=C4Cl)C=C3)C(=O)N21)[Si](C)(C)C6261.5Standard polar33892256
(2R,4'R,8a'R)-1-(2-(4-(2-(2,4-Dichlorophenoxy)acetamido)phenyl)acetyl)-6'-oxotetrahydro-2'H,6'H-spiro[pyrrolidine-2,7'-pyrrolo[2,1-b][1,3]thiazine]-4'-carboxamide,2TMS,isomer #2C[Si](C)(C)NC(=O)C1CCSC2CC3(CCCN3C(=O)CC3=CC=C(N(C(=O)COC4=CC=C(Cl)C=C4Cl)[Si](C)(C)C)C=C3)C(=O)N214846.0Semi standard non polar33892256
(2R,4'R,8a'R)-1-(2-(4-(2-(2,4-Dichlorophenoxy)acetamido)phenyl)acetyl)-6'-oxotetrahydro-2'H,6'H-spiro[pyrrolidine-2,7'-pyrrolo[2,1-b][1,3]thiazine]-4'-carboxamide,2TMS,isomer #2C[Si](C)(C)NC(=O)C1CCSC2CC3(CCCN3C(=O)CC3=CC=C(N(C(=O)COC4=CC=C(Cl)C=C4Cl)[Si](C)(C)C)C=C3)C(=O)N214429.4Standard non polar33892256
(2R,4'R,8a'R)-1-(2-(4-(2-(2,4-Dichlorophenoxy)acetamido)phenyl)acetyl)-6'-oxotetrahydro-2'H,6'H-spiro[pyrrolidine-2,7'-pyrrolo[2,1-b][1,3]thiazine]-4'-carboxamide,2TMS,isomer #2C[Si](C)(C)NC(=O)C1CCSC2CC3(CCCN3C(=O)CC3=CC=C(N(C(=O)COC4=CC=C(Cl)C=C4Cl)[Si](C)(C)C)C=C3)C(=O)N216122.2Standard polar33892256
(2R,4'R,8a'R)-1-(2-(4-(2-(2,4-Dichlorophenoxy)acetamido)phenyl)acetyl)-6'-oxotetrahydro-2'H,6'H-spiro[pyrrolidine-2,7'-pyrrolo[2,1-b][1,3]thiazine]-4'-carboxamide,3TMS,isomer #1C[Si](C)(C)N(C(=O)COC1=CC=C(Cl)C=C1Cl)C1=CC=C(CC(=O)N2CCCC23CC2SCCC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)N2C3=O)C=C14898.5Semi standard non polar33892256
(2R,4'R,8a'R)-1-(2-(4-(2-(2,4-Dichlorophenoxy)acetamido)phenyl)acetyl)-6'-oxotetrahydro-2'H,6'H-spiro[pyrrolidine-2,7'-pyrrolo[2,1-b][1,3]thiazine]-4'-carboxamide,3TMS,isomer #1C[Si](C)(C)N(C(=O)COC1=CC=C(Cl)C=C1Cl)C1=CC=C(CC(=O)N2CCCC23CC2SCCC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)N2C3=O)C=C14498.6Standard non polar33892256
(2R,4'R,8a'R)-1-(2-(4-(2-(2,4-Dichlorophenoxy)acetamido)phenyl)acetyl)-6'-oxotetrahydro-2'H,6'H-spiro[pyrrolidine-2,7'-pyrrolo[2,1-b][1,3]thiazine]-4'-carboxamide,3TMS,isomer #1C[Si](C)(C)N(C(=O)COC1=CC=C(Cl)C=C1Cl)C1=CC=C(CC(=O)N2CCCC23CC2SCCC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)N2C3=O)C=C15841.4Standard polar33892256
(2R,4'R,8a'R)-1-(2-(4-(2-(2,4-Dichlorophenoxy)acetamido)phenyl)acetyl)-6'-oxotetrahydro-2'H,6'H-spiro[pyrrolidine-2,7'-pyrrolo[2,1-b][1,3]thiazine]-4'-carboxamide,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(=O)C1CCSC2CC3(CCCN3C(=O)CC3=CC=C(NC(=O)COC4=CC=C(Cl)C=C4Cl)C=C3)C(=O)N215310.1Semi standard non polar33892256
(2R,4'R,8a'R)-1-(2-(4-(2-(2,4-Dichlorophenoxy)acetamido)phenyl)acetyl)-6'-oxotetrahydro-2'H,6'H-spiro[pyrrolidine-2,7'-pyrrolo[2,1-b][1,3]thiazine]-4'-carboxamide,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(=O)C1CCSC2CC3(CCCN3C(=O)CC3=CC=C(NC(=O)COC4=CC=C(Cl)C=C4Cl)C=C3)C(=O)N214750.4Standard non polar33892256
(2R,4'R,8a'R)-1-(2-(4-(2-(2,4-Dichlorophenoxy)acetamido)phenyl)acetyl)-6'-oxotetrahydro-2'H,6'H-spiro[pyrrolidine-2,7'-pyrrolo[2,1-b][1,3]thiazine]-4'-carboxamide,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(=O)C1CCSC2CC3(CCCN3C(=O)CC3=CC=C(NC(=O)COC4=CC=C(Cl)C=C4Cl)C=C3)C(=O)N216493.0Standard polar33892256
(2R,4'R,8a'R)-1-(2-(4-(2-(2,4-Dichlorophenoxy)acetamido)phenyl)acetyl)-6'-oxotetrahydro-2'H,6'H-spiro[pyrrolidine-2,7'-pyrrolo[2,1-b][1,3]thiazine]-4'-carboxamide,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(C(=O)COC1=CC=C(Cl)C=C1Cl)C1=CC=C(CC(=O)N2CCCC23CC2SCCC(C(N)=O)N2C3=O)C=C15210.1Semi standard non polar33892256
(2R,4'R,8a'R)-1-(2-(4-(2-(2,4-Dichlorophenoxy)acetamido)phenyl)acetyl)-6'-oxotetrahydro-2'H,6'H-spiro[pyrrolidine-2,7'-pyrrolo[2,1-b][1,3]thiazine]-4'-carboxamide,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(C(=O)COC1=CC=C(Cl)C=C1Cl)C1=CC=C(CC(=O)N2CCCC23CC2SCCC(C(N)=O)N2C3=O)C=C14639.6Standard non polar33892256
(2R,4'R,8a'R)-1-(2-(4-(2-(2,4-Dichlorophenoxy)acetamido)phenyl)acetyl)-6'-oxotetrahydro-2'H,6'H-spiro[pyrrolidine-2,7'-pyrrolo[2,1-b][1,3]thiazine]-4'-carboxamide,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(C(=O)COC1=CC=C(Cl)C=C1Cl)C1=CC=C(CC(=O)N2CCCC23CC2SCCC(C(N)=O)N2C3=O)C=C16739.7Standard polar33892256
(2R,4'R,8a'R)-1-(2-(4-(2-(2,4-Dichlorophenoxy)acetamido)phenyl)acetyl)-6'-oxotetrahydro-2'H,6'H-spiro[pyrrolidine-2,7'-pyrrolo[2,1-b][1,3]thiazine]-4'-carboxamide,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C(=O)C1CCSC2CC3(CCCN3C(=O)CC3=CC=C(NC(=O)COC4=CC=C(Cl)C=C4Cl)C=C3)C(=O)N21)[Si](C)(C)C(C)(C)C5448.3Semi standard non polar33892256
(2R,4'R,8a'R)-1-(2-(4-(2-(2,4-Dichlorophenoxy)acetamido)phenyl)acetyl)-6'-oxotetrahydro-2'H,6'H-spiro[pyrrolidine-2,7'-pyrrolo[2,1-b][1,3]thiazine]-4'-carboxamide,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C(=O)C1CCSC2CC3(CCCN3C(=O)CC3=CC=C(NC(=O)COC4=CC=C(Cl)C=C4Cl)C=C3)C(=O)N21)[Si](C)(C)C(C)(C)C4966.6Standard non polar33892256
(2R,4'R,8a'R)-1-(2-(4-(2-(2,4-Dichlorophenoxy)acetamido)phenyl)acetyl)-6'-oxotetrahydro-2'H,6'H-spiro[pyrrolidine-2,7'-pyrrolo[2,1-b][1,3]thiazine]-4'-carboxamide,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C(=O)C1CCSC2CC3(CCCN3C(=O)CC3=CC=C(NC(=O)COC4=CC=C(Cl)C=C4Cl)C=C3)C(=O)N21)[Si](C)(C)C(C)(C)C6212.9Standard polar33892256
(2R,4'R,8a'R)-1-(2-(4-(2-(2,4-Dichlorophenoxy)acetamido)phenyl)acetyl)-6'-oxotetrahydro-2'H,6'H-spiro[pyrrolidine-2,7'-pyrrolo[2,1-b][1,3]thiazine]-4'-carboxamide,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(=O)C1CCSC2CC3(CCCN3C(=O)CC3=CC=C(N(C(=O)COC4=CC=C(Cl)C=C4Cl)[Si](C)(C)C(C)(C)C)C=C3)C(=O)N215282.7Semi standard non polar33892256
(2R,4'R,8a'R)-1-(2-(4-(2-(2,4-Dichlorophenoxy)acetamido)phenyl)acetyl)-6'-oxotetrahydro-2'H,6'H-spiro[pyrrolidine-2,7'-pyrrolo[2,1-b][1,3]thiazine]-4'-carboxamide,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(=O)C1CCSC2CC3(CCCN3C(=O)CC3=CC=C(N(C(=O)COC4=CC=C(Cl)C=C4Cl)[Si](C)(C)C(C)(C)C)C=C3)C(=O)N214825.2Standard non polar33892256
(2R,4'R,8a'R)-1-(2-(4-(2-(2,4-Dichlorophenoxy)acetamido)phenyl)acetyl)-6'-oxotetrahydro-2'H,6'H-spiro[pyrrolidine-2,7'-pyrrolo[2,1-b][1,3]thiazine]-4'-carboxamide,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(=O)C1CCSC2CC3(CCCN3C(=O)CC3=CC=C(N(C(=O)COC4=CC=C(Cl)C=C4Cl)[Si](C)(C)C(C)(C)C)C=C3)C(=O)N216112.1Standard polar33892256
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
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 ID30922933
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound73049151
PDB IDNot Available
ChEBI IDNot Available
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. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]