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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 03:41:07 UTC
Update Date2021-09-26 22:59:54 UTC
HMDB IDHMDB0249192
Secondary Accession NumbersNone
Metabolite Identification
Common NameBicyclomycin benzoate
Description2,3-dihydroxy-2-methyl-3-{6,8,10-trihydroxy-5-methylidene-2-oxa-7,9-diazabicyclo[4.2.2]deca-7,9-dien-1-yl}propyl benzoate belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid. Based on a literature review very few articles have been published on 2,3-dihydroxy-2-methyl-3-{6,8,10-trihydroxy-5-methylidene-2-oxa-7,9-diazabicyclo[4.2.2]deca-7,9-dien-1-yl}propyl benzoate. This compound has been identified in human blood as reported by (PMID: 31557052 ). Bicyclomycin benzoate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Bicyclomycin benzoate 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
2,3-Dihydroxy-2-methyl-3-{6,8,10-trihydroxy-5-methylidene-2-oxa-7,9-diazabicyclo[4.2.2]deca-7,9-dien-1-yl}propyl benzoic acidGenerator
Bicyclomycin benzoic acidGenerator
Chemical FormulaC19H22N2O8
Average Molecular Weight406.391
Monoisotopic Molecular Weight406.137615676
IUPAC Name2,3-dihydroxy-3-{6-hydroxy-5-methylidene-8,10-dioxo-2-oxa-7,9-diazabicyclo[4.2.2]decan-1-yl}-2-methylpropyl benzoate
Traditional Name2,3-dihydroxy-3-{6-hydroxy-5-methylidene-8,10-dioxo-2-oxa-7,9-diazabicyclo[4.2.2]decan-1-yl}-2-methylpropyl benzoate
CAS Registry NumberNot Available
SMILES
CC(O)(COC(=O)C1=CC=CC=C1)C(O)C12NC(=O)C(O)(NC1=O)C(=C)CCO2
InChI Identifier
InChI=1S/C19H22N2O8/c1-11-8-9-29-19(16(25)20-18(11,27)15(24)21-19)14(23)17(2,26)10-28-13(22)12-6-4-3-5-7-12/h3-7,14,23,26-27H,1,8-10H2,2H3,(H,20,25)(H,21,24)
InChI KeyYYGLCPHONATYBU-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzoic acids and derivatives
Direct ParentBenzoic acid esters
Alternative Parents
Substituents
  • Benzoate ester
  • Benzoyl
  • Tertiary alcohol
  • Cyclic carboximidic acid
  • 1,2-diol
  • Carboxylic acid ester
  • Secondary alcohol
  • Alkanolamine
  • Carboxylic acid derivative
  • Monocarboxylic acid or derivatives
  • Polyol
  • Oxacycle
  • Propargyl-type 1,3-dipolar organic compound
  • Organic 1,3-dipolar compound
  • Azacycle
  • Organoheterocyclic compound
  • Organonitrogen compound
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Organopnictogen compound
  • Alcohol
  • Organic oxide
  • Organic nitrogen compound
  • 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
logP-0.39ALOGPS
logP0.11ChemAxon
logS-2.1ALOGPS
pKa (Strongest Acidic)9.3ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area154.42 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity97.32 m³·mol⁻¹ChemAxon
Polarizability39.37 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M-2H]-224.00330932474
DeepCCS[M+Na]+199.12230932474
AllCCS[M+H]+194.032859911
AllCCS[M+H-H2O]+191.632859911
AllCCS[M+NH4]+196.332859911
AllCCS[M+Na]+196.932859911
AllCCS[M-H]-189.832859911
AllCCS[M+Na-2H]-190.032859911
AllCCS[M+HCOO]-190.432859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Bicyclomycin benzoateCC(O)(COC(=O)C1=CC=CC=C1)C(O)C12NC(=O)C(O)(NC1=O)C(=C)CCO24786.8Standard polar33892256
Bicyclomycin benzoateCC(O)(COC(=O)C1=CC=CC=C1)C(O)C12NC(=O)C(O)(NC1=O)C(=C)CCO22923.4Standard non polar33892256
Bicyclomycin benzoateCC(O)(COC(=O)C1=CC=CC=C1)C(O)C12NC(=O)C(O)(NC1=O)C(=C)CCO23271.4Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Bicyclomycin benzoate,4TMS,isomer #1C=C1CCOC2(C(O[Si](C)(C)C)C(C)(COC(=O)C3=CC=CC=C3)O[Si](C)(C)C)C(=O)NC1(O[Si](C)(C)C)C(=O)N2[Si](C)(C)C3033.6Semi standard non polar33892256
Bicyclomycin benzoate,4TMS,isomer #1C=C1CCOC2(C(O[Si](C)(C)C)C(C)(COC(=O)C3=CC=CC=C3)O[Si](C)(C)C)C(=O)NC1(O[Si](C)(C)C)C(=O)N2[Si](C)(C)C3013.8Standard non polar33892256
Bicyclomycin benzoate,4TMS,isomer #1C=C1CCOC2(C(O[Si](C)(C)C)C(C)(COC(=O)C3=CC=CC=C3)O[Si](C)(C)C)C(=O)NC1(O[Si](C)(C)C)C(=O)N2[Si](C)(C)C4173.1Standard polar33892256
Bicyclomycin benzoate,4TMS,isomer #2C=C1CCOC2(C(O[Si](C)(C)C)C(C)(COC(=O)C3=CC=CC=C3)O[Si](C)(C)C)NC(=O)C1(O[Si](C)(C)C)N([Si](C)(C)C)C2=O3036.6Semi standard non polar33892256
Bicyclomycin benzoate,4TMS,isomer #2C=C1CCOC2(C(O[Si](C)(C)C)C(C)(COC(=O)C3=CC=CC=C3)O[Si](C)(C)C)NC(=O)C1(O[Si](C)(C)C)N([Si](C)(C)C)C2=O3025.9Standard non polar33892256
Bicyclomycin benzoate,4TMS,isomer #2C=C1CCOC2(C(O[Si](C)(C)C)C(C)(COC(=O)C3=CC=CC=C3)O[Si](C)(C)C)NC(=O)C1(O[Si](C)(C)C)N([Si](C)(C)C)C2=O4021.5Standard polar33892256
Bicyclomycin benzoate,4TMS,isomer #3C=C1CCOC2(C(O[Si](C)(C)C)C(C)(COC(=O)C3=CC=CC=C3)O[Si](C)(C)C)C(=O)N([Si](C)(C)C)C1(O)C(=O)N2[Si](C)(C)C3037.4Semi standard non polar33892256
Bicyclomycin benzoate,4TMS,isomer #3C=C1CCOC2(C(O[Si](C)(C)C)C(C)(COC(=O)C3=CC=CC=C3)O[Si](C)(C)C)C(=O)N([Si](C)(C)C)C1(O)C(=O)N2[Si](C)(C)C3042.4Standard non polar33892256
Bicyclomycin benzoate,4TMS,isomer #3C=C1CCOC2(C(O[Si](C)(C)C)C(C)(COC(=O)C3=CC=CC=C3)O[Si](C)(C)C)C(=O)N([Si](C)(C)C)C1(O)C(=O)N2[Si](C)(C)C3902.5Standard polar33892256
Bicyclomycin benzoate,4TMS,isomer #4C=C1CCOC2(C(O)C(C)(COC(=O)C3=CC=CC=C3)O[Si](C)(C)C)C(=O)N([Si](C)(C)C)C1(O[Si](C)(C)C)C(=O)N2[Si](C)(C)C3043.4Semi standard non polar33892256
Bicyclomycin benzoate,4TMS,isomer #4C=C1CCOC2(C(O)C(C)(COC(=O)C3=CC=CC=C3)O[Si](C)(C)C)C(=O)N([Si](C)(C)C)C1(O[Si](C)(C)C)C(=O)N2[Si](C)(C)C3052.7Standard non polar33892256
Bicyclomycin benzoate,4TMS,isomer #4C=C1CCOC2(C(O)C(C)(COC(=O)C3=CC=CC=C3)O[Si](C)(C)C)C(=O)N([Si](C)(C)C)C1(O[Si](C)(C)C)C(=O)N2[Si](C)(C)C3916.3Standard polar33892256
Bicyclomycin benzoate,4TMS,isomer #5C=C1CCOC2(C(O[Si](C)(C)C)C(C)(O)COC(=O)C3=CC=CC=C3)C(=O)N([Si](C)(C)C)C1(O[Si](C)(C)C)C(=O)N2[Si](C)(C)C3038.4Semi standard non polar33892256
Bicyclomycin benzoate,4TMS,isomer #5C=C1CCOC2(C(O[Si](C)(C)C)C(C)(O)COC(=O)C3=CC=CC=C3)C(=O)N([Si](C)(C)C)C1(O[Si](C)(C)C)C(=O)N2[Si](C)(C)C3002.7Standard non polar33892256
Bicyclomycin benzoate,4TMS,isomer #5C=C1CCOC2(C(O[Si](C)(C)C)C(C)(O)COC(=O)C3=CC=CC=C3)C(=O)N([Si](C)(C)C)C1(O[Si](C)(C)C)C(=O)N2[Si](C)(C)C3836.3Standard polar33892256
Bicyclomycin benzoate,5TMS,isomer #1C=C1CCOC2(C(O[Si](C)(C)C)C(C)(COC(=O)C3=CC=CC=C3)O[Si](C)(C)C)C(=O)N([Si](C)(C)C)C1(O[Si](C)(C)C)C(=O)N2[Si](C)(C)C3102.0Semi standard non polar33892256
Bicyclomycin benzoate,5TMS,isomer #1C=C1CCOC2(C(O[Si](C)(C)C)C(C)(COC(=O)C3=CC=CC=C3)O[Si](C)(C)C)C(=O)N([Si](C)(C)C)C1(O[Si](C)(C)C)C(=O)N2[Si](C)(C)C3068.8Standard non polar33892256
Bicyclomycin benzoate,5TMS,isomer #1C=C1CCOC2(C(O[Si](C)(C)C)C(C)(COC(=O)C3=CC=CC=C3)O[Si](C)(C)C)C(=O)N([Si](C)(C)C)C1(O[Si](C)(C)C)C(=O)N2[Si](C)(C)C3683.2Standard polar33892256
Bicyclomycin benzoate,4TBDMS,isomer #1C=C1CCOC2(C(O[Si](C)(C)C(C)(C)C)C(C)(COC(=O)C3=CC=CC=C3)O[Si](C)(C)C(C)(C)C)C(=O)NC1(O[Si](C)(C)C(C)(C)C)C(=O)N2[Si](C)(C)C(C)(C)C3809.2Semi standard non polar33892256
Bicyclomycin benzoate,4TBDMS,isomer #1C=C1CCOC2(C(O[Si](C)(C)C(C)(C)C)C(C)(COC(=O)C3=CC=CC=C3)O[Si](C)(C)C(C)(C)C)C(=O)NC1(O[Si](C)(C)C(C)(C)C)C(=O)N2[Si](C)(C)C(C)(C)C3644.4Standard non polar33892256
Bicyclomycin benzoate,4TBDMS,isomer #1C=C1CCOC2(C(O[Si](C)(C)C(C)(C)C)C(C)(COC(=O)C3=CC=CC=C3)O[Si](C)(C)C(C)(C)C)C(=O)NC1(O[Si](C)(C)C(C)(C)C)C(=O)N2[Si](C)(C)C(C)(C)C4302.0Standard polar33892256
Bicyclomycin benzoate,4TBDMS,isomer #2C=C1CCOC2(C(O[Si](C)(C)C(C)(C)C)C(C)(COC(=O)C3=CC=CC=C3)O[Si](C)(C)C(C)(C)C)NC(=O)C1(O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C2=O3816.6Semi standard non polar33892256
Bicyclomycin benzoate,4TBDMS,isomer #2C=C1CCOC2(C(O[Si](C)(C)C(C)(C)C)C(C)(COC(=O)C3=CC=CC=C3)O[Si](C)(C)C(C)(C)C)NC(=O)C1(O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C2=O3679.2Standard non polar33892256
Bicyclomycin benzoate,4TBDMS,isomer #2C=C1CCOC2(C(O[Si](C)(C)C(C)(C)C)C(C)(COC(=O)C3=CC=CC=C3)O[Si](C)(C)C(C)(C)C)NC(=O)C1(O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C2=O4180.2Standard polar33892256
Bicyclomycin benzoate,4TBDMS,isomer #3C=C1CCOC2(C(O[Si](C)(C)C(C)(C)C)C(C)(COC(=O)C3=CC=CC=C3)O[Si](C)(C)C(C)(C)C)C(=O)N([Si](C)(C)C(C)(C)C)C1(O)C(=O)N2[Si](C)(C)C(C)(C)C3852.7Semi standard non polar33892256
Bicyclomycin benzoate,4TBDMS,isomer #3C=C1CCOC2(C(O[Si](C)(C)C(C)(C)C)C(C)(COC(=O)C3=CC=CC=C3)O[Si](C)(C)C(C)(C)C)C(=O)N([Si](C)(C)C(C)(C)C)C1(O)C(=O)N2[Si](C)(C)C(C)(C)C3732.2Standard non polar33892256
Bicyclomycin benzoate,4TBDMS,isomer #3C=C1CCOC2(C(O[Si](C)(C)C(C)(C)C)C(C)(COC(=O)C3=CC=CC=C3)O[Si](C)(C)C(C)(C)C)C(=O)N([Si](C)(C)C(C)(C)C)C1(O)C(=O)N2[Si](C)(C)C(C)(C)C4068.8Standard polar33892256
Bicyclomycin benzoate,4TBDMS,isomer #4C=C1CCOC2(C(O)C(C)(COC(=O)C3=CC=CC=C3)O[Si](C)(C)C(C)(C)C)C(=O)N([Si](C)(C)C(C)(C)C)C1(O[Si](C)(C)C(C)(C)C)C(=O)N2[Si](C)(C)C(C)(C)C3874.8Semi standard non polar33892256
Bicyclomycin benzoate,4TBDMS,isomer #4C=C1CCOC2(C(O)C(C)(COC(=O)C3=CC=CC=C3)O[Si](C)(C)C(C)(C)C)C(=O)N([Si](C)(C)C(C)(C)C)C1(O[Si](C)(C)C(C)(C)C)C(=O)N2[Si](C)(C)C(C)(C)C3735.8Standard non polar33892256
Bicyclomycin benzoate,4TBDMS,isomer #4C=C1CCOC2(C(O)C(C)(COC(=O)C3=CC=CC=C3)O[Si](C)(C)C(C)(C)C)C(=O)N([Si](C)(C)C(C)(C)C)C1(O[Si](C)(C)C(C)(C)C)C(=O)N2[Si](C)(C)C(C)(C)C4076.4Standard polar33892256
Bicyclomycin benzoate,4TBDMS,isomer #5C=C1CCOC2(C(O[Si](C)(C)C(C)(C)C)C(C)(O)COC(=O)C3=CC=CC=C3)C(=O)N([Si](C)(C)C(C)(C)C)C1(O[Si](C)(C)C(C)(C)C)C(=O)N2[Si](C)(C)C(C)(C)C3827.6Semi standard non polar33892256
Bicyclomycin benzoate,4TBDMS,isomer #5C=C1CCOC2(C(O[Si](C)(C)C(C)(C)C)C(C)(O)COC(=O)C3=CC=CC=C3)C(=O)N([Si](C)(C)C(C)(C)C)C1(O[Si](C)(C)C(C)(C)C)C(=O)N2[Si](C)(C)C(C)(C)C3692.3Standard non polar33892256
Bicyclomycin benzoate,4TBDMS,isomer #5C=C1CCOC2(C(O[Si](C)(C)C(C)(C)C)C(C)(O)COC(=O)C3=CC=CC=C3)C(=O)N([Si](C)(C)C(C)(C)C)C1(O[Si](C)(C)C(C)(C)C)C(=O)N2[Si](C)(C)C(C)(C)C4017.7Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Bicyclomycin benzoate GC-MS (Non-derivatized) - 70eV, Positivesplash10-052b-3910000000-40ff424f2547942fc9232021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Bicyclomycin benzoate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Bicyclomycin benzoate GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Bicyclomycin benzoate GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Bicyclomycin benzoate GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Bicyclomycin benzoate GC-MS (TMS_1_4) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Bicyclomycin benzoate GC-MS (TMS_1_5) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Bicyclomycin benzoate GC-MS (TMS_2_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Bicyclomycin benzoate GC-MS (TMS_2_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Bicyclomycin benzoate GC-MS (TMS_2_3) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Bicyclomycin benzoate GC-MS (TMS_2_4) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Bicyclomycin benzoate GC-MS (TMS_2_5) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Bicyclomycin benzoate GC-MS (TMS_2_6) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Bicyclomycin benzoate GC-MS (TMS_2_7) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Bicyclomycin benzoate GC-MS (TMS_2_8) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Bicyclomycin benzoate GC-MS (TMS_2_9) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Bicyclomycin benzoate GC-MS (TMS_2_10) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Bicyclomycin benzoate GC-MS (TMS_3_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Bicyclomycin benzoate GC-MS (TMS_3_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Bicyclomycin benzoate GC-MS (TMS_3_3) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Bicyclomycin benzoate GC-MS (TMS_3_4) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Bicyclomycin benzoate GC-MS (TMS_3_5) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Bicyclomycin benzoate GC-MS (TMS_3_6) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Bicyclomycin benzoate GC-MS (TMS_3_7) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Bicyclomycin benzoate GC-MS (TMS_3_8) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bicyclomycin benzoate 10V, Positive-QTOFsplash10-0a4i-0000900000-f09fc08860134244f34e2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bicyclomycin benzoate 20V, Positive-QTOFsplash10-0550-7492300000-32606292decb694daf712021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bicyclomycin benzoate 40V, Positive-QTOFsplash10-0bt9-1190000000-40fe5c255907a08b6e3a2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bicyclomycin benzoate 10V, Negative-QTOFsplash10-0ab9-1253900000-05e62a29b6f3c84084882021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bicyclomycin benzoate 20V, Negative-QTOFsplash10-004j-2900000000-27806c8d405237252a982021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bicyclomycin benzoate 40V, Negative-QTOFsplash10-004j-3950000000-fe23653b9b1786dadb452021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H 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 NMR1H NMR Spectrum (1D, 200 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 NMR13C NMR Spectrum (1D, 300 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 NMR1H NMR Spectrum (1D, 400 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 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 NMR13C NMR Spectrum (1D, 700 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, 800 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 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 ID49697264
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound78122504
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 ]