Hmdb loader
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 00:44:17 UTC
Update Date2021-09-26 22:57:31 UTC
HMDB IDHMDB0247681
Secondary Accession NumbersNone
Metabolite Identification
Common Name(5R,6S)-3-(2-Carbamoyloxyethylsulfanyl)-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
Description3-{[2-(C-hydroxycarbonimidoyloxy)ethyl]sulfanyl}-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. Based on a literature review very few articles have been published on 3-{[2-(C-hydroxycarbonimidoyloxy)ethyl]sulfanyl}-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). (5r,6s)-3-(2-carbamoyloxyethylsulfanyl)-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (5R,6S)-3-(2-Carbamoyloxyethylsulfanyl)-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid 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
3-{[2-(C-hydroxycarbonimidoyloxy)ethyl]sulfanyl}-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylateGenerator
3-{[2-(C-hydroxycarbonimidoyloxy)ethyl]sulphanyl}-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylateGenerator
3-{[2-(C-hydroxycarbonimidoyloxy)ethyl]sulphanyl}-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acidGenerator
(5R,6S)-3-(2-Carbamoyloxyethylsulfanyl)-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylateGenerator
(5R,6S)-3-(2-Carbamoyloxyethylsulphanyl)-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylateGenerator
(5R,6S)-3-(2-Carbamoyloxyethylsulphanyl)-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acidGenerator
Chemical FormulaC11H14N2O6S2
Average Molecular Weight334.36
Monoisotopic Molecular Weight334.029328527
IUPAC Name3-{[2-(carbamoyloxy)ethyl]sulfanyl}-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
Traditional Name3-{[2-(carbamoyloxy)ethyl]sulfanyl}-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CAS Registry NumberNot Available
SMILES
CC(O)C1C2SC(SCCOC(N)=O)=C(N2C1=O)C(O)=O
InChI Identifier
InChI=1S/C11H14N2O6S2/c1-4(14)5-7(15)13-6(9(16)17)10(21-8(5)13)20-3-2-19-11(12)18/h4-5,8,14H,2-3H2,1H3,(H2,12,18)(H,16,17)
InChI KeyLVCPLOQIOKEULU-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentAlpha amino acids and derivatives
Alternative Parents
Substituents
  • Alpha-amino acid or derivatives
  • Penem
  • Thiazolecarboxylic acid or derivatives
  • Vinylogous thioester
  • Beta-lactam
  • Carbamic acid ester
  • Tertiary carboxylic acid amide
  • Meta-thiazoline
  • Thiazole
  • Azetidine
  • Carboxamide group
  • Lactam
  • Secondary alcohol
  • Carboxylic acid
  • Azacycle
  • Monocarboxylic acid or derivatives
  • Organoheterocyclic compound
  • Sulfenyl compound
  • Hemithioaminal
  • Organic nitrogen compound
  • Alcohol
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Organooxygen compound
  • Organosulfur compound
  • Organic oxygen compound
  • Organic oxide
  • Carbonyl group
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic 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
logP-0.13ALOGPS
logP-0.55ChemAxon
logS-1.8ALOGPS
pKa (Strongest Acidic)3.95ChemAxon
pKa (Strongest Basic)-2.8ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area130.16 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity86.31 m³·mol⁻¹ChemAxon
Polarizability32.17 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+169.41230932474
DeepCCS[M-H]-167.05430932474
DeepCCS[M-2H]-199.9430932474
DeepCCS[M+Na]+175.50530932474
AllCCS[M+H]+166.532859911
AllCCS[M+H-H2O]+163.832859911
AllCCS[M+NH4]+169.032859911
AllCCS[M+Na]+169.732859911
AllCCS[M-H]-167.832859911
AllCCS[M+Na-2H]-167.932859911
AllCCS[M+HCOO]-168.132859911

Predicted Kovats Retention Indices

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
(5R,6S)-3-(2-Carbamoyloxyethylsulfanyl)-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid,1TMS,isomer #1CC(O[Si](C)(C)C)C1C(=O)N2C(C(=O)O)=C(SCCOC(N)=O)SC122921.5Semi standard non polar33892256
(5R,6S)-3-(2-Carbamoyloxyethylsulfanyl)-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid,1TMS,isomer #1CC(O[Si](C)(C)C)C1C(=O)N2C(C(=O)O)=C(SCCOC(N)=O)SC122741.4Standard non polar33892256
(5R,6S)-3-(2-Carbamoyloxyethylsulfanyl)-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid,1TMS,isomer #1CC(O[Si](C)(C)C)C1C(=O)N2C(C(=O)O)=C(SCCOC(N)=O)SC125056.7Standard polar33892256
(5R,6S)-3-(2-Carbamoyloxyethylsulfanyl)-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid,1TMS,isomer #2CC(O)C1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(SCCOC(N)=O)SC122900.1Semi standard non polar33892256
(5R,6S)-3-(2-Carbamoyloxyethylsulfanyl)-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid,1TMS,isomer #2CC(O)C1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(SCCOC(N)=O)SC122752.3Standard non polar33892256
(5R,6S)-3-(2-Carbamoyloxyethylsulfanyl)-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid,1TMS,isomer #2CC(O)C1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(SCCOC(N)=O)SC125160.7Standard polar33892256
(5R,6S)-3-(2-Carbamoyloxyethylsulfanyl)-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid,1TMS,isomer #3CC(O)C1C(=O)N2C(C(=O)O)=C(SCCOC(=O)N[Si](C)(C)C)SC122914.9Semi standard non polar33892256
(5R,6S)-3-(2-Carbamoyloxyethylsulfanyl)-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid,1TMS,isomer #3CC(O)C1C(=O)N2C(C(=O)O)=C(SCCOC(=O)N[Si](C)(C)C)SC122783.9Standard non polar33892256
(5R,6S)-3-(2-Carbamoyloxyethylsulfanyl)-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid,1TMS,isomer #3CC(O)C1C(=O)N2C(C(=O)O)=C(SCCOC(=O)N[Si](C)(C)C)SC125204.1Standard polar33892256
(5R,6S)-3-(2-Carbamoyloxyethylsulfanyl)-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid,2TMS,isomer #2CC(O[Si](C)(C)C)C1C(=O)N2C(C(=O)O)=C(SCCOC(=O)N[Si](C)(C)C)SC122918.6Semi standard non polar33892256
(5R,6S)-3-(2-Carbamoyloxyethylsulfanyl)-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid,2TMS,isomer #2CC(O[Si](C)(C)C)C1C(=O)N2C(C(=O)O)=C(SCCOC(=O)N[Si](C)(C)C)SC122880.2Standard non polar33892256
(5R,6S)-3-(2-Carbamoyloxyethylsulfanyl)-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid,2TMS,isomer #2CC(O[Si](C)(C)C)C1C(=O)N2C(C(=O)O)=C(SCCOC(=O)N[Si](C)(C)C)SC124389.2Standard polar33892256
(5R,6S)-3-(2-Carbamoyloxyethylsulfanyl)-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid,2TMS,isomer #4CC(O)C1C(=O)N2C(C(=O)O)=C(SCCOC(=O)N([Si](C)(C)C)[Si](C)(C)C)SC122939.8Semi standard non polar33892256
(5R,6S)-3-(2-Carbamoyloxyethylsulfanyl)-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid,2TMS,isomer #4CC(O)C1C(=O)N2C(C(=O)O)=C(SCCOC(=O)N([Si](C)(C)C)[Si](C)(C)C)SC122967.8Standard non polar33892256
(5R,6S)-3-(2-Carbamoyloxyethylsulfanyl)-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid,2TMS,isomer #4CC(O)C1C(=O)N2C(C(=O)O)=C(SCCOC(=O)N([Si](C)(C)C)[Si](C)(C)C)SC124637.4Standard polar33892256
(5R,6S)-3-(2-Carbamoyloxyethylsulfanyl)-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid,3TMS,isomer #1CC(O[Si](C)(C)C)C1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(SCCOC(=O)N[Si](C)(C)C)SC122962.5Semi standard non polar33892256
(5R,6S)-3-(2-Carbamoyloxyethylsulfanyl)-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid,3TMS,isomer #1CC(O[Si](C)(C)C)C1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(SCCOC(=O)N[Si](C)(C)C)SC122950.7Standard non polar33892256
(5R,6S)-3-(2-Carbamoyloxyethylsulfanyl)-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid,3TMS,isomer #1CC(O[Si](C)(C)C)C1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(SCCOC(=O)N[Si](C)(C)C)SC123985.8Standard polar33892256
(5R,6S)-3-(2-Carbamoyloxyethylsulfanyl)-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid,3TMS,isomer #2CC(O[Si](C)(C)C)C1C(=O)N2C(C(=O)O)=C(SCCOC(=O)N([Si](C)(C)C)[Si](C)(C)C)SC122923.5Semi standard non polar33892256
(5R,6S)-3-(2-Carbamoyloxyethylsulfanyl)-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid,3TMS,isomer #2CC(O[Si](C)(C)C)C1C(=O)N2C(C(=O)O)=C(SCCOC(=O)N([Si](C)(C)C)[Si](C)(C)C)SC123052.6Standard non polar33892256
(5R,6S)-3-(2-Carbamoyloxyethylsulfanyl)-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid,3TMS,isomer #2CC(O[Si](C)(C)C)C1C(=O)N2C(C(=O)O)=C(SCCOC(=O)N([Si](C)(C)C)[Si](C)(C)C)SC123943.6Standard polar33892256
(5R,6S)-3-(2-Carbamoyloxyethylsulfanyl)-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid,3TMS,isomer #3CC(O)C1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(SCCOC(=O)N([Si](C)(C)C)[Si](C)(C)C)SC122927.7Semi standard non polar33892256
(5R,6S)-3-(2-Carbamoyloxyethylsulfanyl)-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid,3TMS,isomer #3CC(O)C1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(SCCOC(=O)N([Si](C)(C)C)[Si](C)(C)C)SC123063.6Standard non polar33892256
(5R,6S)-3-(2-Carbamoyloxyethylsulfanyl)-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid,3TMS,isomer #3CC(O)C1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(SCCOC(=O)N([Si](C)(C)C)[Si](C)(C)C)SC124149.0Standard polar33892256
(5R,6S)-3-(2-Carbamoyloxyethylsulfanyl)-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid,4TMS,isomer #1CC(O[Si](C)(C)C)C1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(SCCOC(=O)N([Si](C)(C)C)[Si](C)(C)C)SC122963.4Semi standard non polar33892256
(5R,6S)-3-(2-Carbamoyloxyethylsulfanyl)-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid,4TMS,isomer #1CC(O[Si](C)(C)C)C1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(SCCOC(=O)N([Si](C)(C)C)[Si](C)(C)C)SC123125.1Standard non polar33892256
(5R,6S)-3-(2-Carbamoyloxyethylsulfanyl)-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid,4TMS,isomer #1CC(O[Si](C)(C)C)C1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(SCCOC(=O)N([Si](C)(C)C)[Si](C)(C)C)SC123660.6Standard polar33892256
(5R,6S)-3-(2-Carbamoyloxyethylsulfanyl)-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid,2TBDMS,isomer #2CC(O[Si](C)(C)C(C)(C)C)C1C(=O)N2C(C(=O)O)=C(SCCOC(=O)N[Si](C)(C)C(C)(C)C)SC123336.3Semi standard non polar33892256
(5R,6S)-3-(2-Carbamoyloxyethylsulfanyl)-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid,2TBDMS,isomer #2CC(O[Si](C)(C)C(C)(C)C)C1C(=O)N2C(C(=O)O)=C(SCCOC(=O)N[Si](C)(C)C(C)(C)C)SC123398.4Standard non polar33892256
(5R,6S)-3-(2-Carbamoyloxyethylsulfanyl)-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid,2TBDMS,isomer #2CC(O[Si](C)(C)C(C)(C)C)C1C(=O)N2C(C(=O)O)=C(SCCOC(=O)N[Si](C)(C)C(C)(C)C)SC124239.2Standard polar33892256
(5R,6S)-3-(2-Carbamoyloxyethylsulfanyl)-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid,3TBDMS,isomer #1CC(O[Si](C)(C)C(C)(C)C)C1C(=O)N2C(C(=O)O[Si](C)(C)C(C)(C)C)=C(SCCOC(=O)N[Si](C)(C)C(C)(C)C)SC123486.6Semi standard non polar33892256
(5R,6S)-3-(2-Carbamoyloxyethylsulfanyl)-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid,3TBDMS,isomer #1CC(O[Si](C)(C)C(C)(C)C)C1C(=O)N2C(C(=O)O[Si](C)(C)C(C)(C)C)=C(SCCOC(=O)N[Si](C)(C)C(C)(C)C)SC123691.5Standard non polar33892256
(5R,6S)-3-(2-Carbamoyloxyethylsulfanyl)-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid,3TBDMS,isomer #1CC(O[Si](C)(C)C(C)(C)C)C1C(=O)N2C(C(=O)O[Si](C)(C)C(C)(C)C)=C(SCCOC(=O)N[Si](C)(C)C(C)(C)C)SC124012.4Standard polar33892256
(5R,6S)-3-(2-Carbamoyloxyethylsulfanyl)-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid,3TBDMS,isomer #2CC(O[Si](C)(C)C(C)(C)C)C1C(=O)N2C(C(=O)O)=C(SCCOC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)SC123541.2Semi standard non polar33892256
(5R,6S)-3-(2-Carbamoyloxyethylsulfanyl)-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid,3TBDMS,isomer #2CC(O[Si](C)(C)C(C)(C)C)C1C(=O)N2C(C(=O)O)=C(SCCOC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)SC123740.0Standard non polar33892256
(5R,6S)-3-(2-Carbamoyloxyethylsulfanyl)-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid,3TBDMS,isomer #2CC(O[Si](C)(C)C(C)(C)C)C1C(=O)N2C(C(=O)O)=C(SCCOC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)SC123955.4Standard polar33892256
(5R,6S)-3-(2-Carbamoyloxyethylsulfanyl)-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid,3TBDMS,isomer #3CC(O)C1C(=O)N2C(C(=O)O[Si](C)(C)C(C)(C)C)=C(SCCOC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)SC123510.7Semi standard non polar33892256
(5R,6S)-3-(2-Carbamoyloxyethylsulfanyl)-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid,3TBDMS,isomer #3CC(O)C1C(=O)N2C(C(=O)O[Si](C)(C)C(C)(C)C)=C(SCCOC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)SC123745.7Standard non polar33892256
(5R,6S)-3-(2-Carbamoyloxyethylsulfanyl)-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid,3TBDMS,isomer #3CC(O)C1C(=O)N2C(C(=O)O[Si](C)(C)C(C)(C)C)=C(SCCOC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)SC124087.2Standard polar33892256
(5R,6S)-3-(2-Carbamoyloxyethylsulfanyl)-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid,4TBDMS,isomer #1CC(O[Si](C)(C)C(C)(C)C)C1C(=O)N2C(C(=O)O[Si](C)(C)C(C)(C)C)=C(SCCOC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)SC123694.9Semi standard non polar33892256
(5R,6S)-3-(2-Carbamoyloxyethylsulfanyl)-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid,4TBDMS,isomer #1CC(O[Si](C)(C)C(C)(C)C)C1C(=O)N2C(C(=O)O[Si](C)(C)C(C)(C)C)=C(SCCOC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)SC124012.9Standard non polar33892256
(5R,6S)-3-(2-Carbamoyloxyethylsulfanyl)-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid,4TBDMS,isomer #1CC(O[Si](C)(C)C(C)(C)C)C1C(=O)N2C(C(=O)O[Si](C)(C)C(C)(C)C)=C(SCCOC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)SC123834.3Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - (5R,6S)-3-(2-Carbamoyloxyethylsulfanyl)-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-000f-9011000000-12028b02e06af8aedd3a2021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (5R,6S)-3-(2-Carbamoyloxyethylsulfanyl)-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (5R,6S)-3-(2-Carbamoyloxyethylsulfanyl)-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (5R,6S)-3-(2-Carbamoyloxyethylsulfanyl)-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid GC-MS (TMS_2_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (5R,6S)-3-(2-Carbamoyloxyethylsulfanyl)-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid GC-MS (TMS_2_3) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (5R,6S)-3-(2-Carbamoyloxyethylsulfanyl)-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (5R,6S)-3-(2-Carbamoyloxyethylsulfanyl)-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid GC-MS (TBDMS_1_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (5R,6S)-3-(2-Carbamoyloxyethylsulfanyl)-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid GC-MS (TBDMS_1_3) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (5R,6S)-3-(2-Carbamoyloxyethylsulfanyl)-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid GC-MS (TBDMS_2_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (5R,6S)-3-(2-Carbamoyloxyethylsulfanyl)-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid GC-MS (TBDMS_2_3) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (5R,6S)-3-(2-Carbamoyloxyethylsulfanyl)-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid GC-MS (TBDMS_2_4) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (5R,6S)-3-(2-Carbamoyloxyethylsulfanyl)-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid 10V, Positive-QTOFsplash10-000i-0019000000-296b2bf51245408cb14d2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (5R,6S)-3-(2-Carbamoyloxyethylsulfanyl)-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid 20V, Positive-QTOFsplash10-007c-3095000000-3e7306857106dc6aaffb2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (5R,6S)-3-(2-Carbamoyloxyethylsulfanyl)-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid 40V, Positive-QTOFsplash10-01vp-9830000000-f60670272116b2cc4ca72021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (5R,6S)-3-(2-Carbamoyloxyethylsulfanyl)-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid 10V, Negative-QTOFsplash10-001i-1559000000-46f514c2cbf79ebcad9c2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (5R,6S)-3-(2-Carbamoyloxyethylsulfanyl)-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid 20V, Negative-QTOFsplash10-03yl-0792000000-93d1d2942c5fd0ab7a962021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (5R,6S)-3-(2-Carbamoyloxyethylsulfanyl)-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid 40V, Negative-QTOFsplash10-0006-6930000000-c9fa50a1904d7a45f8a82021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
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 ID8149713
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound9974121
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 ]