Hmdb loader
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 18:10:52 UTC
Update Date2021-09-26 23:13:32 UTC
HMDB IDHMDB0257276
Secondary Accession NumbersNone
Metabolite Identification
Common Name(4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid
Description2-(5-{2-[1-(4-carbamimidoylphenyl)-N-methylformamido]acetyl}-2-(carboxymethoxy)phenoxy)acetic acid belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group. Based on a literature review very few articles have been published on 2-(5-{2-[1-(4-carbamimidoylphenyl)-N-methylformamido]acetyl}-2-(carboxymethoxy)phenoxy)acetic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). (4-{2-[(4-carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic 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
2-(5-{2-[1-(4-carbamimidoylphenyl)-N-methylformamido]acetyl}-2-(carboxymethoxy)phenoxy)acetateGenerator
(4-{2-[(4-carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetateGenerator
(((4-(4-Amidino-N-methylbenzamido)acetyl)-1,2-phenylene)dioxy)diacetic acidMeSH
Chemical FormulaC21H21N3O8
Average Molecular Weight443.412
Monoisotopic Molecular Weight443.132864648
IUPAC Name2-(5-{2-[1-(4-carbamimidoylphenyl)-N-methylformamido]acetyl}-2-(carboxymethoxy)phenoxy)acetic acid
Traditional Name5-{2-[1-(4-carbamimidoylphenyl)-N-methylformamido]acetyl}-2-(carboxymethoxy)phenoxyacetic acid
CAS Registry NumberNot Available
SMILES
CN(CC(=O)C1=CC(OCC(O)=O)=C(OCC(O)=O)C=C1)C(=O)C1=CC=C(C=C1)C(N)=N
InChI Identifier
InChI=1S/C21H21N3O8/c1-24(21(30)13-4-2-12(3-5-13)20(22)23)9-15(25)14-6-7-16(31-10-18(26)27)17(8-14)32-11-19(28)29/h2-8H,9-11H2,1H3,(H3,22,23)(H,26,27)(H,28,29)
InChI KeyZCCMELPMDDSRHL-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentAlkyl-phenylketones
Alternative Parents
Substituents
  • Alkyl-phenylketone
  • Phenoxyacetate
  • Benzamide
  • Benzoic acid or derivatives
  • Phenoxy compound
  • Aryl alkyl ketone
  • Benzoyl
  • Phenol ether
  • Alkyl aryl ether
  • Monocyclic benzene moiety
  • Benzenoid
  • Dicarboxylic acid or derivatives
  • Tertiary carboxylic acid amide
  • Carboxamide group
  • Ether
  • Carboxylic acid
  • Carboxylic acid derivative
  • Carboxylic acid amidine
  • Amidine
  • Carboximidamide
  • Hydrocarbon derivative
  • Organic nitrogen compound
  • Organic oxide
  • Organonitrogen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic 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
logP0.5ALOGPS
logP-1.9ChemAxon
logS-4ALOGPS
pKa (Strongest Acidic)2.38ChemAxon
pKa (Strongest Basic)10.93ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area180.31 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity121.6 m³·mol⁻¹ChemAxon
Polarizability44.1 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]+193.42330932474
DeepCCS[M-H]-191.02730932474
DeepCCS[M-2H]-224.2330932474
DeepCCS[M+Na]+199.40330932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
(4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acidCN(CC(=O)C1=CC(OCC(O)=O)=C(OCC(O)=O)C=C1)C(=O)C1=CC=C(C=C1)C(N)=N5395.1Standard polar33892256
(4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acidCN(CC(=O)C1=CC(OCC(O)=O)=C(OCC(O)=O)C=C1)C(=O)C1=CC=C(C=C1)C(N)=N3694.8Standard non polar33892256
(4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acidCN(CC(=O)C1=CC(OCC(O)=O)=C(OCC(O)=O)C=C1)C(=O)C1=CC=C(C=C1)C(N)=N4504.2Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
(4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid,3TMS,isomer #1CN(CC(=O)C1=CC=C(OCC(=O)O[Si](C)(C)C)C(OCC(=O)O[Si](C)(C)C)=C1)C(=O)C1=CC=C(C(=N)N[Si](C)(C)C)C=C14297.4Semi standard non polar33892256
(4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid,3TMS,isomer #1CN(CC(=O)C1=CC=C(OCC(=O)O[Si](C)(C)C)C(OCC(=O)O[Si](C)(C)C)=C1)C(=O)C1=CC=C(C(=N)N[Si](C)(C)C)C=C13680.0Standard non polar33892256
(4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid,3TMS,isomer #1CN(CC(=O)C1=CC=C(OCC(=O)O[Si](C)(C)C)C(OCC(=O)O[Si](C)(C)C)=C1)C(=O)C1=CC=C(C(=N)N[Si](C)(C)C)C=C15222.6Standard polar33892256
(4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid,3TMS,isomer #2CN(CC(=O)C1=CC=C(OCC(=O)O[Si](C)(C)C)C(OCC(=O)O[Si](C)(C)C)=C1)C(=O)C1=CC=C(C(N)=N[Si](C)(C)C)C=C14143.1Semi standard non polar33892256
(4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid,3TMS,isomer #2CN(CC(=O)C1=CC=C(OCC(=O)O[Si](C)(C)C)C(OCC(=O)O[Si](C)(C)C)=C1)C(=O)C1=CC=C(C(N)=N[Si](C)(C)C)C=C13676.7Standard non polar33892256
(4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid,3TMS,isomer #2CN(CC(=O)C1=CC=C(OCC(=O)O[Si](C)(C)C)C(OCC(=O)O[Si](C)(C)C)=C1)C(=O)C1=CC=C(C(N)=N[Si](C)(C)C)C=C15739.7Standard polar33892256
(4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid,3TMS,isomer #3CN(CC(=O)C1=CC=C(OCC(=O)O)C(OCC(=O)O[Si](C)(C)C)=C1)C(=O)C1=CC=C(C(=N[Si](C)(C)C)N[Si](C)(C)C)C=C14220.0Semi standard non polar33892256
(4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid,3TMS,isomer #3CN(CC(=O)C1=CC=C(OCC(=O)O)C(OCC(=O)O[Si](C)(C)C)=C1)C(=O)C1=CC=C(C(=N[Si](C)(C)C)N[Si](C)(C)C)C=C13806.4Standard non polar33892256
(4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid,3TMS,isomer #3CN(CC(=O)C1=CC=C(OCC(=O)O)C(OCC(=O)O[Si](C)(C)C)=C1)C(=O)C1=CC=C(C(=N[Si](C)(C)C)N[Si](C)(C)C)C=C15304.4Standard polar33892256
(4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid,3TMS,isomer #4CN(CC(=O)C1=CC=C(OCC(=O)O)C(OCC(=O)O[Si](C)(C)C)=C1)C(=O)C1=CC=C(C(=N)N([Si](C)(C)C)[Si](C)(C)C)C=C14276.2Semi standard non polar33892256
(4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid,3TMS,isomer #4CN(CC(=O)C1=CC=C(OCC(=O)O)C(OCC(=O)O[Si](C)(C)C)=C1)C(=O)C1=CC=C(C(=N)N([Si](C)(C)C)[Si](C)(C)C)C=C13769.7Standard non polar33892256
(4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid,3TMS,isomer #4CN(CC(=O)C1=CC=C(OCC(=O)O)C(OCC(=O)O[Si](C)(C)C)=C1)C(=O)C1=CC=C(C(=N)N([Si](C)(C)C)[Si](C)(C)C)C=C15386.8Standard polar33892256
(4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid,3TMS,isomer #5CN(CC(=O)C1=CC=C(OCC(=O)O[Si](C)(C)C)C(OCC(=O)O)=C1)C(=O)C1=CC=C(C(=N[Si](C)(C)C)N[Si](C)(C)C)C=C14219.1Semi standard non polar33892256
(4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid,3TMS,isomer #5CN(CC(=O)C1=CC=C(OCC(=O)O[Si](C)(C)C)C(OCC(=O)O)=C1)C(=O)C1=CC=C(C(=N[Si](C)(C)C)N[Si](C)(C)C)C=C13807.9Standard non polar33892256
(4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid,3TMS,isomer #5CN(CC(=O)C1=CC=C(OCC(=O)O[Si](C)(C)C)C(OCC(=O)O)=C1)C(=O)C1=CC=C(C(=N[Si](C)(C)C)N[Si](C)(C)C)C=C15305.2Standard polar33892256
(4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid,3TMS,isomer #6CN(CC(=O)C1=CC=C(OCC(=O)O[Si](C)(C)C)C(OCC(=O)O)=C1)C(=O)C1=CC=C(C(=N)N([Si](C)(C)C)[Si](C)(C)C)C=C14274.7Semi standard non polar33892256
(4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid,3TMS,isomer #6CN(CC(=O)C1=CC=C(OCC(=O)O[Si](C)(C)C)C(OCC(=O)O)=C1)C(=O)C1=CC=C(C(=N)N([Si](C)(C)C)[Si](C)(C)C)C=C13770.4Standard non polar33892256
(4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid,3TMS,isomer #6CN(CC(=O)C1=CC=C(OCC(=O)O[Si](C)(C)C)C(OCC(=O)O)=C1)C(=O)C1=CC=C(C(=N)N([Si](C)(C)C)[Si](C)(C)C)C=C15387.7Standard polar33892256
(4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid,3TMS,isomer #7CN(CC(=O)C1=CC=C(OCC(=O)O)C(OCC(=O)O)=C1)C(=O)C1=CC=C(C(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C14220.9Semi standard non polar33892256
(4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid,3TMS,isomer #7CN(CC(=O)C1=CC=C(OCC(=O)O)C(OCC(=O)O)=C1)C(=O)C1=CC=C(C(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C13902.7Standard non polar33892256
(4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid,3TMS,isomer #7CN(CC(=O)C1=CC=C(OCC(=O)O)C(OCC(=O)O)=C1)C(=O)C1=CC=C(C(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C15241.2Standard polar33892256
(4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid,4TMS,isomer #1CN(CC(=O)C1=CC=C(OCC(=O)O[Si](C)(C)C)C(OCC(=O)O[Si](C)(C)C)=C1)C(=O)C1=CC=C(C(=N[Si](C)(C)C)N[Si](C)(C)C)C=C14174.8Semi standard non polar33892256
(4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid,4TMS,isomer #1CN(CC(=O)C1=CC=C(OCC(=O)O[Si](C)(C)C)C(OCC(=O)O[Si](C)(C)C)=C1)C(=O)C1=CC=C(C(=N[Si](C)(C)C)N[Si](C)(C)C)C=C13749.6Standard non polar33892256
(4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid,4TMS,isomer #1CN(CC(=O)C1=CC=C(OCC(=O)O[Si](C)(C)C)C(OCC(=O)O[Si](C)(C)C)=C1)C(=O)C1=CC=C(C(=N[Si](C)(C)C)N[Si](C)(C)C)C=C14946.9Standard polar33892256
(4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid,4TMS,isomer #2CN(CC(=O)C1=CC=C(OCC(=O)O[Si](C)(C)C)C(OCC(=O)O[Si](C)(C)C)=C1)C(=O)C1=CC=C(C(=N)N([Si](C)(C)C)[Si](C)(C)C)C=C14192.8Semi standard non polar33892256
(4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid,4TMS,isomer #2CN(CC(=O)C1=CC=C(OCC(=O)O[Si](C)(C)C)C(OCC(=O)O[Si](C)(C)C)=C1)C(=O)C1=CC=C(C(=N)N([Si](C)(C)C)[Si](C)(C)C)C=C13741.1Standard non polar33892256
(4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid,4TMS,isomer #2CN(CC(=O)C1=CC=C(OCC(=O)O[Si](C)(C)C)C(OCC(=O)O[Si](C)(C)C)=C1)C(=O)C1=CC=C(C(=N)N([Si](C)(C)C)[Si](C)(C)C)C=C14990.6Standard polar33892256
(4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid,4TMS,isomer #3CN(CC(=O)C1=CC=C(OCC(=O)O)C(OCC(=O)O[Si](C)(C)C)=C1)C(=O)C1=CC=C(C(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C14165.7Semi standard non polar33892256
(4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid,4TMS,isomer #3CN(CC(=O)C1=CC=C(OCC(=O)O)C(OCC(=O)O[Si](C)(C)C)=C1)C(=O)C1=CC=C(C(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C13864.5Standard non polar33892256
(4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid,4TMS,isomer #3CN(CC(=O)C1=CC=C(OCC(=O)O)C(OCC(=O)O[Si](C)(C)C)=C1)C(=O)C1=CC=C(C(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C14880.5Standard polar33892256
(4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid,4TMS,isomer #4CN(CC(=O)C1=CC=C(OCC(=O)O[Si](C)(C)C)C(OCC(=O)O)=C1)C(=O)C1=CC=C(C(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C14164.6Semi standard non polar33892256
(4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid,4TMS,isomer #4CN(CC(=O)C1=CC=C(OCC(=O)O[Si](C)(C)C)C(OCC(=O)O)=C1)C(=O)C1=CC=C(C(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C13865.2Standard non polar33892256
(4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid,4TMS,isomer #4CN(CC(=O)C1=CC=C(OCC(=O)O[Si](C)(C)C)C(OCC(=O)O)=C1)C(=O)C1=CC=C(C(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C14881.0Standard polar33892256
(4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid,5TMS,isomer #1CN(CC(=O)C1=CC=C(OCC(=O)O[Si](C)(C)C)C(OCC(=O)O[Si](C)(C)C)=C1)C(=O)C1=CC=C(C(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C14130.7Semi standard non polar33892256
(4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid,5TMS,isomer #1CN(CC(=O)C1=CC=C(OCC(=O)O[Si](C)(C)C)C(OCC(=O)O[Si](C)(C)C)=C1)C(=O)C1=CC=C(C(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C13822.7Standard non polar33892256
(4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid,5TMS,isomer #1CN(CC(=O)C1=CC=C(OCC(=O)O[Si](C)(C)C)C(OCC(=O)O[Si](C)(C)C)=C1)C(=O)C1=CC=C(C(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C14546.2Standard polar33892256
(4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid,3TBDMS,isomer #1CN(CC(=O)C1=CC=C(OCC(=O)O[Si](C)(C)C(C)(C)C)C(OCC(=O)O[Si](C)(C)C(C)(C)C)=C1)C(=O)C1=CC=C(C(=N)N[Si](C)(C)C(C)(C)C)C=C15044.2Semi standard non polar33892256
(4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid,3TBDMS,isomer #1CN(CC(=O)C1=CC=C(OCC(=O)O[Si](C)(C)C(C)(C)C)C(OCC(=O)O[Si](C)(C)C(C)(C)C)=C1)C(=O)C1=CC=C(C(=N)N[Si](C)(C)C(C)(C)C)C=C14221.8Standard non polar33892256
(4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid,3TBDMS,isomer #1CN(CC(=O)C1=CC=C(OCC(=O)O[Si](C)(C)C(C)(C)C)C(OCC(=O)O[Si](C)(C)C(C)(C)C)=C1)C(=O)C1=CC=C(C(=N)N[Si](C)(C)C(C)(C)C)C=C15147.4Standard polar33892256
(4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid,3TBDMS,isomer #2CN(CC(=O)C1=CC=C(OCC(=O)O[Si](C)(C)C(C)(C)C)C(OCC(=O)O[Si](C)(C)C(C)(C)C)=C1)C(=O)C1=CC=C(C(N)=N[Si](C)(C)C(C)(C)C)C=C14845.0Semi standard non polar33892256
(4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid,3TBDMS,isomer #2CN(CC(=O)C1=CC=C(OCC(=O)O[Si](C)(C)C(C)(C)C)C(OCC(=O)O[Si](C)(C)C(C)(C)C)=C1)C(=O)C1=CC=C(C(N)=N[Si](C)(C)C(C)(C)C)C=C14221.0Standard non polar33892256
(4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid,3TBDMS,isomer #2CN(CC(=O)C1=CC=C(OCC(=O)O[Si](C)(C)C(C)(C)C)C(OCC(=O)O[Si](C)(C)C(C)(C)C)=C1)C(=O)C1=CC=C(C(N)=N[Si](C)(C)C(C)(C)C)C=C15618.6Standard polar33892256
(4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid,3TBDMS,isomer #3CN(CC(=O)C1=CC=C(OCC(=O)O)C(OCC(=O)O[Si](C)(C)C(C)(C)C)=C1)C(=O)C1=CC=C(C(=N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C=C14869.4Semi standard non polar33892256
(4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid,3TBDMS,isomer #3CN(CC(=O)C1=CC=C(OCC(=O)O)C(OCC(=O)O[Si](C)(C)C(C)(C)C)=C1)C(=O)C1=CC=C(C(=N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C=C14301.2Standard non polar33892256
(4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid,3TBDMS,isomer #3CN(CC(=O)C1=CC=C(OCC(=O)O)C(OCC(=O)O[Si](C)(C)C(C)(C)C)=C1)C(=O)C1=CC=C(C(=N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C=C15207.5Standard polar33892256
(4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid,3TBDMS,isomer #4CN(CC(=O)C1=CC=C(OCC(=O)O)C(OCC(=O)O[Si](C)(C)C(C)(C)C)=C1)C(=O)C1=CC=C(C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C14968.1Semi standard non polar33892256
(4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid,3TBDMS,isomer #4CN(CC(=O)C1=CC=C(OCC(=O)O)C(OCC(=O)O[Si](C)(C)C(C)(C)C)=C1)C(=O)C1=CC=C(C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C14234.0Standard non polar33892256
(4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid,3TBDMS,isomer #4CN(CC(=O)C1=CC=C(OCC(=O)O)C(OCC(=O)O[Si](C)(C)C(C)(C)C)=C1)C(=O)C1=CC=C(C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C15216.4Standard polar33892256
(4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid,3TBDMS,isomer #5CN(CC(=O)C1=CC=C(OCC(=O)O[Si](C)(C)C(C)(C)C)C(OCC(=O)O)=C1)C(=O)C1=CC=C(C(=N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C=C14869.5Semi standard non polar33892256
(4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid,3TBDMS,isomer #5CN(CC(=O)C1=CC=C(OCC(=O)O[Si](C)(C)C(C)(C)C)C(OCC(=O)O)=C1)C(=O)C1=CC=C(C(=N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C=C14302.9Standard non polar33892256
(4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid,3TBDMS,isomer #5CN(CC(=O)C1=CC=C(OCC(=O)O[Si](C)(C)C(C)(C)C)C(OCC(=O)O)=C1)C(=O)C1=CC=C(C(=N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C=C15208.0Standard polar33892256
(4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid,3TBDMS,isomer #6CN(CC(=O)C1=CC=C(OCC(=O)O[Si](C)(C)C(C)(C)C)C(OCC(=O)O)=C1)C(=O)C1=CC=C(C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C14965.7Semi standard non polar33892256
(4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid,3TBDMS,isomer #6CN(CC(=O)C1=CC=C(OCC(=O)O[Si](C)(C)C(C)(C)C)C(OCC(=O)O)=C1)C(=O)C1=CC=C(C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C14234.2Standard non polar33892256
(4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid,3TBDMS,isomer #6CN(CC(=O)C1=CC=C(OCC(=O)O[Si](C)(C)C(C)(C)C)C(OCC(=O)O)=C1)C(=O)C1=CC=C(C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C15217.0Standard polar33892256
(4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid,3TBDMS,isomer #7CN(CC(=O)C1=CC=C(OCC(=O)O)C(OCC(=O)O)=C1)C(=O)C1=CC=C(C(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C14873.8Semi standard non polar33892256
(4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid,3TBDMS,isomer #7CN(CC(=O)C1=CC=C(OCC(=O)O)C(OCC(=O)O)=C1)C(=O)C1=CC=C(C(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C14353.0Standard non polar33892256
(4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid,3TBDMS,isomer #7CN(CC(=O)C1=CC=C(OCC(=O)O)C(OCC(=O)O)=C1)C(=O)C1=CC=C(C(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C15134.9Standard polar33892256
(4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid,4TBDMS,isomer #1CN(CC(=O)C1=CC=C(OCC(=O)O[Si](C)(C)C(C)(C)C)C(OCC(=O)O[Si](C)(C)C(C)(C)C)=C1)C(=O)C1=CC=C(C(=N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C=C14945.6Semi standard non polar33892256
(4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid,4TBDMS,isomer #1CN(CC(=O)C1=CC=C(OCC(=O)O[Si](C)(C)C(C)(C)C)C(OCC(=O)O[Si](C)(C)C(C)(C)C)=C1)C(=O)C1=CC=C(C(=N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C=C14401.6Standard non polar33892256
(4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid,4TBDMS,isomer #1CN(CC(=O)C1=CC=C(OCC(=O)O[Si](C)(C)C(C)(C)C)C(OCC(=O)O[Si](C)(C)C(C)(C)C)=C1)C(=O)C1=CC=C(C(=N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C=C14958.8Standard polar33892256
(4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid,4TBDMS,isomer #2CN(CC(=O)C1=CC=C(OCC(=O)O[Si](C)(C)C(C)(C)C)C(OCC(=O)O[Si](C)(C)C(C)(C)C)=C1)C(=O)C1=CC=C(C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C15005.3Semi standard non polar33892256
(4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid,4TBDMS,isomer #2CN(CC(=O)C1=CC=C(OCC(=O)O[Si](C)(C)C(C)(C)C)C(OCC(=O)O[Si](C)(C)C(C)(C)C)=C1)C(=O)C1=CC=C(C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C14340.4Standard non polar33892256
(4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid,4TBDMS,isomer #2CN(CC(=O)C1=CC=C(OCC(=O)O[Si](C)(C)C(C)(C)C)C(OCC(=O)O[Si](C)(C)C(C)(C)C)=C1)C(=O)C1=CC=C(C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C14909.6Standard polar33892256
(4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid,4TBDMS,isomer #3CN(CC(=O)C1=CC=C(OCC(=O)O)C(OCC(=O)O[Si](C)(C)C(C)(C)C)=C1)C(=O)C1=CC=C(C(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C14963.8Semi standard non polar33892256
(4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid,4TBDMS,isomer #3CN(CC(=O)C1=CC=C(OCC(=O)O)C(OCC(=O)O[Si](C)(C)C(C)(C)C)=C1)C(=O)C1=CC=C(C(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C14434.3Standard non polar33892256
(4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid,4TBDMS,isomer #3CN(CC(=O)C1=CC=C(OCC(=O)O)C(OCC(=O)O[Si](C)(C)C(C)(C)C)=C1)C(=O)C1=CC=C(C(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C14875.4Standard polar33892256
(4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid,4TBDMS,isomer #4CN(CC(=O)C1=CC=C(OCC(=O)O[Si](C)(C)C(C)(C)C)C(OCC(=O)O)=C1)C(=O)C1=CC=C(C(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C14963.2Semi standard non polar33892256
(4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid,4TBDMS,isomer #4CN(CC(=O)C1=CC=C(OCC(=O)O[Si](C)(C)C(C)(C)C)C(OCC(=O)O)=C1)C(=O)C1=CC=C(C(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C14435.3Standard non polar33892256
(4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid,4TBDMS,isomer #4CN(CC(=O)C1=CC=C(OCC(=O)O[Si](C)(C)C(C)(C)C)C(OCC(=O)O)=C1)C(=O)C1=CC=C(C(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C14876.7Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - (4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-0002-2911100000-bdea89afc0d8c50243102021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid GC-MS (TMS_1_4) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid GC-MS (TMS_2_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid GC-MS (TMS_2_2) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid GC-MS (TMS_2_3) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid GC-MS (TMS_2_4) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid GC-MS (TMS_2_5) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid GC-MS (TMS_2_6) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid GC-MS (TMS_2_7) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid GC-MS (TBDMS_1_2) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid GC-MS (TBDMS_1_3) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid GC-MS (TBDMS_1_4) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid GC-MS (TBDMS_2_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid GC-MS (TBDMS_2_2) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid GC-MS (TBDMS_2_3) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid GC-MS (TBDMS_2_4) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid GC-MS (TBDMS_2_5) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid GC-MS (TBDMS_2_6) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-acetyl}-2-carboxymethoxy-phenoxy)-acetic acid GC-MS (TBDMS_2_7) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-27Wishart 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 ID8108705
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound9933077
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 ]