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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 18:17:12 UTC
Update Date2021-09-26 23:13:39 UTC
HMDB IDHMDB0257352
Secondary Accession NumbersNone
Metabolite Identification
Common Name{4-[2-Acetylamino-2-(1-biphenyl-4-ylmethyl-2-oxo-azepan-3-ylcarbamoyl)-ethyl]-2-phosphono-phenoxy}-acetic acid
Description2-[4-(2-{[1-({[1,1'-biphenyl]-4-yl}methyl)-2-oxoazepan-3-yl]-C-hydroxycarbonimidoyl}-2-[(1-hydroxyethylidene)amino]ethyl)-2-phosphonophenoxy]acetic 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 2-[4-(2-{[1-({[1,1'-biphenyl]-4-yl}methyl)-2-oxoazepan-3-yl]-C-hydroxycarbonimidoyl}-2-[(1-hydroxyethylidene)amino]ethyl)-2-phosphonophenoxy]acetic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). {4-[2-acetylamino-2-(1-biphenyl-4-ylmethyl-2-oxo-azepan-3-ylcarbamoyl)-ethyl]-2-phosphono-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-Acetylamino-2-(1-biphenyl-4-ylmethyl-2-oxo-azepan-3-ylcarbamoyl)-ethyl]-2-phosphono-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-[4-(2-{[1-({[1,1'-biphenyl]-4-yl}methyl)-2-oxoazepan-3-yl]-C-hydroxycarbonimidoyl}-2-[(1-hydroxyethylidene)amino]ethyl)-2-phosphonophenoxy]acetateGenerator
{4-[2-acetylamino-2-(1-biphenyl-4-ylmethyl-2-oxo-azepan-3-ylcarbamoyl)-ethyl]-2-phosphono-phenoxy}-acetateGenerator
Chemical FormulaC32H36N3O9P
Average Molecular Weight637.626
Monoisotopic Molecular Weight637.218916749
IUPAC Name2-[4-(2-{[1-({[1,1'-biphenyl]-4-yl}methyl)-2-oxoazepan-3-yl]carbamoyl}-2-acetamidoethyl)-2-phosphonophenoxy]acetic acid
Traditional Name4-{2-[(1-{[1,1'-biphenyl]-4-ylmethyl}-2-oxoazepan-3-yl)carbamoyl]-2-acetamidoethyl}-2-phosphonophenoxyacetic acid
CAS Registry NumberNot Available
SMILES
CC(=O)NC(CC1=CC(=C(OCC(O)=O)C=C1)P(O)(O)=O)C(=O)NC1CCCCN(CC2=CC=C(C=C2)C2=CC=CC=C2)C1=O
InChI Identifier
InChI=1S/C32H36N3O9P/c1-21(36)33-27(17-23-12-15-28(44-20-30(37)38)29(18-23)45(41,42)43)31(39)34-26-9-5-6-16-35(32(26)40)19-22-10-13-25(14-11-22)24-7-3-2-4-8-24/h2-4,7-8,10-15,18,26-27H,5-6,9,16-17,19-20H2,1H3,(H,33,36)(H,34,39)(H,37,38)(H2,41,42,43)
InChI KeyMWEWSHNGVWABKG-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
  • Phenylalanine or derivatives
  • N-acyl-alpha amino acid or derivatives
  • Alpha-amino acid amide
  • Biphenyl
  • Phenoxyacetate
  • N-substituted-alpha-amino acid
  • Alpha-amino acid or derivatives
  • Amphetamine or derivatives
  • Phenol ether
  • Phenoxy compound
  • Caprolactam
  • Azepane
  • Alkyl aryl ether
  • Fatty amide
  • Benzenoid
  • Monocyclic benzene moiety
  • Fatty acyl
  • Acetamide
  • Tertiary carboxylic acid amide
  • Organophosphonic acid
  • Organophosphonic acid derivative
  • Secondary carboxylic acid amide
  • Lactam
  • Carboxamide group
  • Azacycle
  • Organoheterocyclic compound
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Ether
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organic nitrogen compound
  • Organic oxide
  • Carbonyl group
  • Organophosphorus compound
  • Organooxygen compound
  • Organonitrogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic 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
logP2.01ALOGPS
logP1.63ChemAxon
logS-5.7ALOGPS
pKa (Strongest Acidic)1.61ChemAxon
pKa (Strongest Basic)-1.9ChemAxon
Physiological Charge-3ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area182.57 ŲChemAxon
Rotatable Bond Count12ChemAxon
Refractivity164.35 m³·mol⁻¹ChemAxon
Polarizability65.4 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+228.07130932474
DeepCCS[M-H]-225.79430932474
DeepCCS[M-2H]-259.03430932474
DeepCCS[M+Na]+233.83730932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
{4-[2-Acetylamino-2-(1-biphenyl-4-ylmethyl-2-oxo-azepan-3-ylcarbamoyl)-ethyl]-2-phosphono-phenoxy}-acetic acidCC(=O)NC(CC1=CC(=C(OCC(O)=O)C=C1)P(O)(O)=O)C(=O)NC1CCCCN(CC2=CC=C(C=C2)C2=CC=CC=C2)C1=O6263.1Standard polar33892256
{4-[2-Acetylamino-2-(1-biphenyl-4-ylmethyl-2-oxo-azepan-3-ylcarbamoyl)-ethyl]-2-phosphono-phenoxy}-acetic acidCC(=O)NC(CC1=CC(=C(OCC(O)=O)C=C1)P(O)(O)=O)C(=O)NC1CCCCN(CC2=CC=C(C=C2)C2=CC=CC=C2)C1=O4191.2Standard non polar33892256
{4-[2-Acetylamino-2-(1-biphenyl-4-ylmethyl-2-oxo-azepan-3-ylcarbamoyl)-ethyl]-2-phosphono-phenoxy}-acetic acidCC(=O)NC(CC1=CC(=C(OCC(O)=O)C=C1)P(O)(O)=O)C(=O)NC1CCCCN(CC2=CC=C(C=C2)C2=CC=CC=C2)C1=O5831.0Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
{4-[2-Acetylamino-2-(1-biphenyl-4-ylmethyl-2-oxo-azepan-3-ylcarbamoyl)-ethyl]-2-phosphono-phenoxy}-acetic acid,2TMS,isomer #1CC(=O)NC(CC1=CC=C(OCC(=O)O[Si](C)(C)C)C(P(=O)(O)O[Si](C)(C)C)=C1)C(=O)NC1CCCCN(CC2=CC=C(C3=CC=CC=C3)C=C2)C1=O5235.9Semi standard non polar33892256
{4-[2-Acetylamino-2-(1-biphenyl-4-ylmethyl-2-oxo-azepan-3-ylcarbamoyl)-ethyl]-2-phosphono-phenoxy}-acetic acid,2TMS,isomer #1CC(=O)NC(CC1=CC=C(OCC(=O)O[Si](C)(C)C)C(P(=O)(O)O[Si](C)(C)C)=C1)C(=O)NC1CCCCN(CC2=CC=C(C3=CC=CC=C3)C=C2)C1=O4997.0Standard non polar33892256
{4-[2-Acetylamino-2-(1-biphenyl-4-ylmethyl-2-oxo-azepan-3-ylcarbamoyl)-ethyl]-2-phosphono-phenoxy}-acetic acid,2TMS,isomer #1CC(=O)NC(CC1=CC=C(OCC(=O)O[Si](C)(C)C)C(P(=O)(O)O[Si](C)(C)C)=C1)C(=O)NC1CCCCN(CC2=CC=C(C3=CC=CC=C3)C=C2)C1=O6671.7Standard polar33892256
{4-[2-Acetylamino-2-(1-biphenyl-4-ylmethyl-2-oxo-azepan-3-ylcarbamoyl)-ethyl]-2-phosphono-phenoxy}-acetic acid,2TMS,isomer #2CC(=O)N(C(CC1=CC=C(OCC(=O)O[Si](C)(C)C)C(P(=O)(O)O)=C1)C(=O)NC1CCCCN(CC2=CC=C(C3=CC=CC=C3)C=C2)C1=O)[Si](C)(C)C5168.0Semi standard non polar33892256
{4-[2-Acetylamino-2-(1-biphenyl-4-ylmethyl-2-oxo-azepan-3-ylcarbamoyl)-ethyl]-2-phosphono-phenoxy}-acetic acid,2TMS,isomer #2CC(=O)N(C(CC1=CC=C(OCC(=O)O[Si](C)(C)C)C(P(=O)(O)O)=C1)C(=O)NC1CCCCN(CC2=CC=C(C3=CC=CC=C3)C=C2)C1=O)[Si](C)(C)C5104.9Standard non polar33892256
{4-[2-Acetylamino-2-(1-biphenyl-4-ylmethyl-2-oxo-azepan-3-ylcarbamoyl)-ethyl]-2-phosphono-phenoxy}-acetic acid,2TMS,isomer #2CC(=O)N(C(CC1=CC=C(OCC(=O)O[Si](C)(C)C)C(P(=O)(O)O)=C1)C(=O)NC1CCCCN(CC2=CC=C(C3=CC=CC=C3)C=C2)C1=O)[Si](C)(C)C6910.9Standard polar33892256
{4-[2-Acetylamino-2-(1-biphenyl-4-ylmethyl-2-oxo-azepan-3-ylcarbamoyl)-ethyl]-2-phosphono-phenoxy}-acetic acid,2TMS,isomer #3CC(=O)NC(CC1=CC=C(OCC(=O)O[Si](C)(C)C)C(P(=O)(O)O)=C1)C(=O)N(C1CCCCN(CC2=CC=C(C3=CC=CC=C3)C=C2)C1=O)[Si](C)(C)C5184.5Semi standard non polar33892256
{4-[2-Acetylamino-2-(1-biphenyl-4-ylmethyl-2-oxo-azepan-3-ylcarbamoyl)-ethyl]-2-phosphono-phenoxy}-acetic acid,2TMS,isomer #3CC(=O)NC(CC1=CC=C(OCC(=O)O[Si](C)(C)C)C(P(=O)(O)O)=C1)C(=O)N(C1CCCCN(CC2=CC=C(C3=CC=CC=C3)C=C2)C1=O)[Si](C)(C)C4977.4Standard non polar33892256
{4-[2-Acetylamino-2-(1-biphenyl-4-ylmethyl-2-oxo-azepan-3-ylcarbamoyl)-ethyl]-2-phosphono-phenoxy}-acetic acid,2TMS,isomer #3CC(=O)NC(CC1=CC=C(OCC(=O)O[Si](C)(C)C)C(P(=O)(O)O)=C1)C(=O)N(C1CCCCN(CC2=CC=C(C3=CC=CC=C3)C=C2)C1=O)[Si](C)(C)C6816.9Standard polar33892256
{4-[2-Acetylamino-2-(1-biphenyl-4-ylmethyl-2-oxo-azepan-3-ylcarbamoyl)-ethyl]-2-phosphono-phenoxy}-acetic acid,2TMS,isomer #4CC(=O)NC(CC1=CC=C(OCC(=O)O)C(P(=O)(O[Si](C)(C)C)O[Si](C)(C)C)=C1)C(=O)NC1CCCCN(CC2=CC=C(C3=CC=CC=C3)C=C2)C1=O5303.8Semi standard non polar33892256
{4-[2-Acetylamino-2-(1-biphenyl-4-ylmethyl-2-oxo-azepan-3-ylcarbamoyl)-ethyl]-2-phosphono-phenoxy}-acetic acid,2TMS,isomer #4CC(=O)NC(CC1=CC=C(OCC(=O)O)C(P(=O)(O[Si](C)(C)C)O[Si](C)(C)C)=C1)C(=O)NC1CCCCN(CC2=CC=C(C3=CC=CC=C3)C=C2)C1=O4985.0Standard non polar33892256
{4-[2-Acetylamino-2-(1-biphenyl-4-ylmethyl-2-oxo-azepan-3-ylcarbamoyl)-ethyl]-2-phosphono-phenoxy}-acetic acid,2TMS,isomer #4CC(=O)NC(CC1=CC=C(OCC(=O)O)C(P(=O)(O[Si](C)(C)C)O[Si](C)(C)C)=C1)C(=O)NC1CCCCN(CC2=CC=C(C3=CC=CC=C3)C=C2)C1=O6467.0Standard polar33892256
{4-[2-Acetylamino-2-(1-biphenyl-4-ylmethyl-2-oxo-azepan-3-ylcarbamoyl)-ethyl]-2-phosphono-phenoxy}-acetic acid,2TMS,isomer #5CC(=O)N(C(CC1=CC=C(OCC(=O)O)C(P(=O)(O)O[Si](C)(C)C)=C1)C(=O)NC1CCCCN(CC2=CC=C(C3=CC=CC=C3)C=C2)C1=O)[Si](C)(C)C5212.1Semi standard non polar33892256
{4-[2-Acetylamino-2-(1-biphenyl-4-ylmethyl-2-oxo-azepan-3-ylcarbamoyl)-ethyl]-2-phosphono-phenoxy}-acetic acid,2TMS,isomer #5CC(=O)N(C(CC1=CC=C(OCC(=O)O)C(P(=O)(O)O[Si](C)(C)C)=C1)C(=O)NC1CCCCN(CC2=CC=C(C3=CC=CC=C3)C=C2)C1=O)[Si](C)(C)C5054.4Standard non polar33892256
{4-[2-Acetylamino-2-(1-biphenyl-4-ylmethyl-2-oxo-azepan-3-ylcarbamoyl)-ethyl]-2-phosphono-phenoxy}-acetic acid,2TMS,isomer #5CC(=O)N(C(CC1=CC=C(OCC(=O)O)C(P(=O)(O)O[Si](C)(C)C)=C1)C(=O)NC1CCCCN(CC2=CC=C(C3=CC=CC=C3)C=C2)C1=O)[Si](C)(C)C6694.3Standard polar33892256
{4-[2-Acetylamino-2-(1-biphenyl-4-ylmethyl-2-oxo-azepan-3-ylcarbamoyl)-ethyl]-2-phosphono-phenoxy}-acetic acid,2TMS,isomer #6CC(=O)NC(CC1=CC=C(OCC(=O)O)C(P(=O)(O)O[Si](C)(C)C)=C1)C(=O)N(C1CCCCN(CC2=CC=C(C3=CC=CC=C3)C=C2)C1=O)[Si](C)(C)C5217.4Semi standard non polar33892256
{4-[2-Acetylamino-2-(1-biphenyl-4-ylmethyl-2-oxo-azepan-3-ylcarbamoyl)-ethyl]-2-phosphono-phenoxy}-acetic acid,2TMS,isomer #6CC(=O)NC(CC1=CC=C(OCC(=O)O)C(P(=O)(O)O[Si](C)(C)C)=C1)C(=O)N(C1CCCCN(CC2=CC=C(C3=CC=CC=C3)C=C2)C1=O)[Si](C)(C)C4917.6Standard non polar33892256
{4-[2-Acetylamino-2-(1-biphenyl-4-ylmethyl-2-oxo-azepan-3-ylcarbamoyl)-ethyl]-2-phosphono-phenoxy}-acetic acid,2TMS,isomer #6CC(=O)NC(CC1=CC=C(OCC(=O)O)C(P(=O)(O)O[Si](C)(C)C)=C1)C(=O)N(C1CCCCN(CC2=CC=C(C3=CC=CC=C3)C=C2)C1=O)[Si](C)(C)C6607.1Standard polar33892256
{4-[2-Acetylamino-2-(1-biphenyl-4-ylmethyl-2-oxo-azepan-3-ylcarbamoyl)-ethyl]-2-phosphono-phenoxy}-acetic acid,2TMS,isomer #7CC(=O)N(C(CC1=CC=C(OCC(=O)O)C(P(=O)(O)O)=C1)C(=O)N(C1CCCCN(CC2=CC=C(C3=CC=CC=C3)C=C2)C1=O)[Si](C)(C)C)[Si](C)(C)C5147.5Semi standard non polar33892256
{4-[2-Acetylamino-2-(1-biphenyl-4-ylmethyl-2-oxo-azepan-3-ylcarbamoyl)-ethyl]-2-phosphono-phenoxy}-acetic acid,2TMS,isomer #7CC(=O)N(C(CC1=CC=C(OCC(=O)O)C(P(=O)(O)O)=C1)C(=O)N(C1CCCCN(CC2=CC=C(C3=CC=CC=C3)C=C2)C1=O)[Si](C)(C)C)[Si](C)(C)C5075.4Standard non polar33892256
{4-[2-Acetylamino-2-(1-biphenyl-4-ylmethyl-2-oxo-azepan-3-ylcarbamoyl)-ethyl]-2-phosphono-phenoxy}-acetic acid,2TMS,isomer #7CC(=O)N(C(CC1=CC=C(OCC(=O)O)C(P(=O)(O)O)=C1)C(=O)N(C1CCCCN(CC2=CC=C(C3=CC=CC=C3)C=C2)C1=O)[Si](C)(C)C)[Si](C)(C)C6847.4Standard polar33892256
{4-[2-Acetylamino-2-(1-biphenyl-4-ylmethyl-2-oxo-azepan-3-ylcarbamoyl)-ethyl]-2-phosphono-phenoxy}-acetic acid,3TMS,isomer #1CC(=O)NC(CC1=CC=C(OCC(=O)O[Si](C)(C)C)C(P(=O)(O[Si](C)(C)C)O[Si](C)(C)C)=C1)C(=O)NC1CCCCN(CC2=CC=C(C3=CC=CC=C3)C=C2)C1=O5140.9Semi standard non polar33892256
{4-[2-Acetylamino-2-(1-biphenyl-4-ylmethyl-2-oxo-azepan-3-ylcarbamoyl)-ethyl]-2-phosphono-phenoxy}-acetic acid,3TMS,isomer #1CC(=O)NC(CC1=CC=C(OCC(=O)O[Si](C)(C)C)C(P(=O)(O[Si](C)(C)C)O[Si](C)(C)C)=C1)C(=O)NC1CCCCN(CC2=CC=C(C3=CC=CC=C3)C=C2)C1=O4953.0Standard non polar33892256
{4-[2-Acetylamino-2-(1-biphenyl-4-ylmethyl-2-oxo-azepan-3-ylcarbamoyl)-ethyl]-2-phosphono-phenoxy}-acetic acid,3TMS,isomer #1CC(=O)NC(CC1=CC=C(OCC(=O)O[Si](C)(C)C)C(P(=O)(O[Si](C)(C)C)O[Si](C)(C)C)=C1)C(=O)NC1CCCCN(CC2=CC=C(C3=CC=CC=C3)C=C2)C1=O6188.4Standard polar33892256
{4-[2-Acetylamino-2-(1-biphenyl-4-ylmethyl-2-oxo-azepan-3-ylcarbamoyl)-ethyl]-2-phosphono-phenoxy}-acetic acid,3TMS,isomer #2CC(=O)N(C(CC1=CC=C(OCC(=O)O[Si](C)(C)C)C(P(=O)(O)O[Si](C)(C)C)=C1)C(=O)NC1CCCCN(CC2=CC=C(C3=CC=CC=C3)C=C2)C1=O)[Si](C)(C)C5081.6Semi standard non polar33892256
{4-[2-Acetylamino-2-(1-biphenyl-4-ylmethyl-2-oxo-azepan-3-ylcarbamoyl)-ethyl]-2-phosphono-phenoxy}-acetic acid,3TMS,isomer #2CC(=O)N(C(CC1=CC=C(OCC(=O)O[Si](C)(C)C)C(P(=O)(O)O[Si](C)(C)C)=C1)C(=O)NC1CCCCN(CC2=CC=C(C3=CC=CC=C3)C=C2)C1=O)[Si](C)(C)C5026.8Standard non polar33892256
{4-[2-Acetylamino-2-(1-biphenyl-4-ylmethyl-2-oxo-azepan-3-ylcarbamoyl)-ethyl]-2-phosphono-phenoxy}-acetic acid,3TMS,isomer #2CC(=O)N(C(CC1=CC=C(OCC(=O)O[Si](C)(C)C)C(P(=O)(O)O[Si](C)(C)C)=C1)C(=O)NC1CCCCN(CC2=CC=C(C3=CC=CC=C3)C=C2)C1=O)[Si](C)(C)C6392.3Standard polar33892256
{4-[2-Acetylamino-2-(1-biphenyl-4-ylmethyl-2-oxo-azepan-3-ylcarbamoyl)-ethyl]-2-phosphono-phenoxy}-acetic acid,3TMS,isomer #3CC(=O)NC(CC1=CC=C(OCC(=O)O[Si](C)(C)C)C(P(=O)(O)O[Si](C)(C)C)=C1)C(=O)N(C1CCCCN(CC2=CC=C(C3=CC=CC=C3)C=C2)C1=O)[Si](C)(C)C5086.8Semi standard non polar33892256
{4-[2-Acetylamino-2-(1-biphenyl-4-ylmethyl-2-oxo-azepan-3-ylcarbamoyl)-ethyl]-2-phosphono-phenoxy}-acetic acid,3TMS,isomer #3CC(=O)NC(CC1=CC=C(OCC(=O)O[Si](C)(C)C)C(P(=O)(O)O[Si](C)(C)C)=C1)C(=O)N(C1CCCCN(CC2=CC=C(C3=CC=CC=C3)C=C2)C1=O)[Si](C)(C)C4889.8Standard non polar33892256
{4-[2-Acetylamino-2-(1-biphenyl-4-ylmethyl-2-oxo-azepan-3-ylcarbamoyl)-ethyl]-2-phosphono-phenoxy}-acetic acid,3TMS,isomer #3CC(=O)NC(CC1=CC=C(OCC(=O)O[Si](C)(C)C)C(P(=O)(O)O[Si](C)(C)C)=C1)C(=O)N(C1CCCCN(CC2=CC=C(C3=CC=CC=C3)C=C2)C1=O)[Si](C)(C)C6302.9Standard polar33892256
{4-[2-Acetylamino-2-(1-biphenyl-4-ylmethyl-2-oxo-azepan-3-ylcarbamoyl)-ethyl]-2-phosphono-phenoxy}-acetic acid,3TMS,isomer #4CC(=O)N(C(CC1=CC=C(OCC(=O)O[Si](C)(C)C)C(P(=O)(O)O)=C1)C(=O)N(C1CCCCN(CC2=CC=C(C3=CC=CC=C3)C=C2)C1=O)[Si](C)(C)C)[Si](C)(C)C5037.3Semi standard non polar33892256
{4-[2-Acetylamino-2-(1-biphenyl-4-ylmethyl-2-oxo-azepan-3-ylcarbamoyl)-ethyl]-2-phosphono-phenoxy}-acetic acid,3TMS,isomer #4CC(=O)N(C(CC1=CC=C(OCC(=O)O[Si](C)(C)C)C(P(=O)(O)O)=C1)C(=O)N(C1CCCCN(CC2=CC=C(C3=CC=CC=C3)C=C2)C1=O)[Si](C)(C)C)[Si](C)(C)C5039.9Standard non polar33892256
{4-[2-Acetylamino-2-(1-biphenyl-4-ylmethyl-2-oxo-azepan-3-ylcarbamoyl)-ethyl]-2-phosphono-phenoxy}-acetic acid,3TMS,isomer #4CC(=O)N(C(CC1=CC=C(OCC(=O)O[Si](C)(C)C)C(P(=O)(O)O)=C1)C(=O)N(C1CCCCN(CC2=CC=C(C3=CC=CC=C3)C=C2)C1=O)[Si](C)(C)C)[Si](C)(C)C6498.0Standard polar33892256
{4-[2-Acetylamino-2-(1-biphenyl-4-ylmethyl-2-oxo-azepan-3-ylcarbamoyl)-ethyl]-2-phosphono-phenoxy}-acetic acid,3TMS,isomer #5CC(=O)N(C(CC1=CC=C(OCC(=O)O)C(P(=O)(O[Si](C)(C)C)O[Si](C)(C)C)=C1)C(=O)NC1CCCCN(CC2=CC=C(C3=CC=CC=C3)C=C2)C1=O)[Si](C)(C)C5117.0Semi standard non polar33892256
{4-[2-Acetylamino-2-(1-biphenyl-4-ylmethyl-2-oxo-azepan-3-ylcarbamoyl)-ethyl]-2-phosphono-phenoxy}-acetic acid,3TMS,isomer #5CC(=O)N(C(CC1=CC=C(OCC(=O)O)C(P(=O)(O[Si](C)(C)C)O[Si](C)(C)C)=C1)C(=O)NC1CCCCN(CC2=CC=C(C3=CC=CC=C3)C=C2)C1=O)[Si](C)(C)C5009.7Standard non polar33892256
{4-[2-Acetylamino-2-(1-biphenyl-4-ylmethyl-2-oxo-azepan-3-ylcarbamoyl)-ethyl]-2-phosphono-phenoxy}-acetic acid,3TMS,isomer #5CC(=O)N(C(CC1=CC=C(OCC(=O)O)C(P(=O)(O[Si](C)(C)C)O[Si](C)(C)C)=C1)C(=O)NC1CCCCN(CC2=CC=C(C3=CC=CC=C3)C=C2)C1=O)[Si](C)(C)C6216.5Standard polar33892256
{4-[2-Acetylamino-2-(1-biphenyl-4-ylmethyl-2-oxo-azepan-3-ylcarbamoyl)-ethyl]-2-phosphono-phenoxy}-acetic acid,3TMS,isomer #6CC(=O)NC(CC1=CC=C(OCC(=O)O)C(P(=O)(O[Si](C)(C)C)O[Si](C)(C)C)=C1)C(=O)N(C1CCCCN(CC2=CC=C(C3=CC=CC=C3)C=C2)C1=O)[Si](C)(C)C5127.6Semi standard non polar33892256
{4-[2-Acetylamino-2-(1-biphenyl-4-ylmethyl-2-oxo-azepan-3-ylcarbamoyl)-ethyl]-2-phosphono-phenoxy}-acetic acid,3TMS,isomer #6CC(=O)NC(CC1=CC=C(OCC(=O)O)C(P(=O)(O[Si](C)(C)C)O[Si](C)(C)C)=C1)C(=O)N(C1CCCCN(CC2=CC=C(C3=CC=CC=C3)C=C2)C1=O)[Si](C)(C)C4861.4Standard non polar33892256
{4-[2-Acetylamino-2-(1-biphenyl-4-ylmethyl-2-oxo-azepan-3-ylcarbamoyl)-ethyl]-2-phosphono-phenoxy}-acetic acid,3TMS,isomer #6CC(=O)NC(CC1=CC=C(OCC(=O)O)C(P(=O)(O[Si](C)(C)C)O[Si](C)(C)C)=C1)C(=O)N(C1CCCCN(CC2=CC=C(C3=CC=CC=C3)C=C2)C1=O)[Si](C)(C)C6132.0Standard polar33892256
{4-[2-Acetylamino-2-(1-biphenyl-4-ylmethyl-2-oxo-azepan-3-ylcarbamoyl)-ethyl]-2-phosphono-phenoxy}-acetic acid,3TMS,isomer #7CC(=O)N(C(CC1=CC=C(OCC(=O)O)C(P(=O)(O)O[Si](C)(C)C)=C1)C(=O)N(C1CCCCN(CC2=CC=C(C3=CC=CC=C3)C=C2)C1=O)[Si](C)(C)C)[Si](C)(C)C5069.6Semi standard non polar33892256
{4-[2-Acetylamino-2-(1-biphenyl-4-ylmethyl-2-oxo-azepan-3-ylcarbamoyl)-ethyl]-2-phosphono-phenoxy}-acetic acid,3TMS,isomer #7CC(=O)N(C(CC1=CC=C(OCC(=O)O)C(P(=O)(O)O[Si](C)(C)C)=C1)C(=O)N(C1CCCCN(CC2=CC=C(C3=CC=CC=C3)C=C2)C1=O)[Si](C)(C)C)[Si](C)(C)C4976.8Standard non polar33892256
{4-[2-Acetylamino-2-(1-biphenyl-4-ylmethyl-2-oxo-azepan-3-ylcarbamoyl)-ethyl]-2-phosphono-phenoxy}-acetic acid,3TMS,isomer #7CC(=O)N(C(CC1=CC=C(OCC(=O)O)C(P(=O)(O)O[Si](C)(C)C)=C1)C(=O)N(C1CCCCN(CC2=CC=C(C3=CC=CC=C3)C=C2)C1=O)[Si](C)(C)C)[Si](C)(C)C6339.3Standard polar33892256
{4-[2-Acetylamino-2-(1-biphenyl-4-ylmethyl-2-oxo-azepan-3-ylcarbamoyl)-ethyl]-2-phosphono-phenoxy}-acetic acid,2TBDMS,isomer #1CC(=O)NC(CC1=CC=C(OCC(=O)O[Si](C)(C)C(C)(C)C)C(P(=O)(O)O[Si](C)(C)C(C)(C)C)=C1)C(=O)NC1CCCCN(CC2=CC=C(C3=CC=CC=C3)C=C2)C1=O5656.9Semi standard non polar33892256
{4-[2-Acetylamino-2-(1-biphenyl-4-ylmethyl-2-oxo-azepan-3-ylcarbamoyl)-ethyl]-2-phosphono-phenoxy}-acetic acid,2TBDMS,isomer #1CC(=O)NC(CC1=CC=C(OCC(=O)O[Si](C)(C)C(C)(C)C)C(P(=O)(O)O[Si](C)(C)C(C)(C)C)=C1)C(=O)NC1CCCCN(CC2=CC=C(C3=CC=CC=C3)C=C2)C1=O5373.5Standard non polar33892256
{4-[2-Acetylamino-2-(1-biphenyl-4-ylmethyl-2-oxo-azepan-3-ylcarbamoyl)-ethyl]-2-phosphono-phenoxy}-acetic acid,2TBDMS,isomer #1CC(=O)NC(CC1=CC=C(OCC(=O)O[Si](C)(C)C(C)(C)C)C(P(=O)(O)O[Si](C)(C)C(C)(C)C)=C1)C(=O)NC1CCCCN(CC2=CC=C(C3=CC=CC=C3)C=C2)C1=O6730.8Standard polar33892256
{4-[2-Acetylamino-2-(1-biphenyl-4-ylmethyl-2-oxo-azepan-3-ylcarbamoyl)-ethyl]-2-phosphono-phenoxy}-acetic acid,2TBDMS,isomer #2CC(=O)N(C(CC1=CC=C(OCC(=O)O[Si](C)(C)C(C)(C)C)C(P(=O)(O)O)=C1)C(=O)NC1CCCCN(CC2=CC=C(C3=CC=CC=C3)C=C2)C1=O)[Si](C)(C)C(C)(C)C5633.1Semi standard non polar33892256
{4-[2-Acetylamino-2-(1-biphenyl-4-ylmethyl-2-oxo-azepan-3-ylcarbamoyl)-ethyl]-2-phosphono-phenoxy}-acetic acid,2TBDMS,isomer #2CC(=O)N(C(CC1=CC=C(OCC(=O)O[Si](C)(C)C(C)(C)C)C(P(=O)(O)O)=C1)C(=O)NC1CCCCN(CC2=CC=C(C3=CC=CC=C3)C=C2)C1=O)[Si](C)(C)C(C)(C)C5489.4Standard non polar33892256
{4-[2-Acetylamino-2-(1-biphenyl-4-ylmethyl-2-oxo-azepan-3-ylcarbamoyl)-ethyl]-2-phosphono-phenoxy}-acetic acid,2TBDMS,isomer #2CC(=O)N(C(CC1=CC=C(OCC(=O)O[Si](C)(C)C(C)(C)C)C(P(=O)(O)O)=C1)C(=O)NC1CCCCN(CC2=CC=C(C3=CC=CC=C3)C=C2)C1=O)[Si](C)(C)C(C)(C)C6815.1Standard polar33892256
{4-[2-Acetylamino-2-(1-biphenyl-4-ylmethyl-2-oxo-azepan-3-ylcarbamoyl)-ethyl]-2-phosphono-phenoxy}-acetic acid,2TBDMS,isomer #3CC(=O)NC(CC1=CC=C(OCC(=O)O[Si](C)(C)C(C)(C)C)C(P(=O)(O)O)=C1)C(=O)N(C1CCCCN(CC2=CC=C(C3=CC=CC=C3)C=C2)C1=O)[Si](C)(C)C(C)(C)C5632.8Semi standard non polar33892256
{4-[2-Acetylamino-2-(1-biphenyl-4-ylmethyl-2-oxo-azepan-3-ylcarbamoyl)-ethyl]-2-phosphono-phenoxy}-acetic acid,2TBDMS,isomer #3CC(=O)NC(CC1=CC=C(OCC(=O)O[Si](C)(C)C(C)(C)C)C(P(=O)(O)O)=C1)C(=O)N(C1CCCCN(CC2=CC=C(C3=CC=CC=C3)C=C2)C1=O)[Si](C)(C)C(C)(C)C5363.3Standard non polar33892256
{4-[2-Acetylamino-2-(1-biphenyl-4-ylmethyl-2-oxo-azepan-3-ylcarbamoyl)-ethyl]-2-phosphono-phenoxy}-acetic acid,2TBDMS,isomer #3CC(=O)NC(CC1=CC=C(OCC(=O)O[Si](C)(C)C(C)(C)C)C(P(=O)(O)O)=C1)C(=O)N(C1CCCCN(CC2=CC=C(C3=CC=CC=C3)C=C2)C1=O)[Si](C)(C)C(C)(C)C6725.9Standard polar33892256
{4-[2-Acetylamino-2-(1-biphenyl-4-ylmethyl-2-oxo-azepan-3-ylcarbamoyl)-ethyl]-2-phosphono-phenoxy}-acetic acid,2TBDMS,isomer #4CC(=O)NC(CC1=CC=C(OCC(=O)O)C(P(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=C1)C(=O)NC1CCCCN(CC2=CC=C(C3=CC=CC=C3)C=C2)C1=O5707.1Semi standard non polar33892256
{4-[2-Acetylamino-2-(1-biphenyl-4-ylmethyl-2-oxo-azepan-3-ylcarbamoyl)-ethyl]-2-phosphono-phenoxy}-acetic acid,2TBDMS,isomer #4CC(=O)NC(CC1=CC=C(OCC(=O)O)C(P(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=C1)C(=O)NC1CCCCN(CC2=CC=C(C3=CC=CC=C3)C=C2)C1=O5320.0Standard non polar33892256
{4-[2-Acetylamino-2-(1-biphenyl-4-ylmethyl-2-oxo-azepan-3-ylcarbamoyl)-ethyl]-2-phosphono-phenoxy}-acetic acid,2TBDMS,isomer #4CC(=O)NC(CC1=CC=C(OCC(=O)O)C(P(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=C1)C(=O)NC1CCCCN(CC2=CC=C(C3=CC=CC=C3)C=C2)C1=O6623.9Standard polar33892256
{4-[2-Acetylamino-2-(1-biphenyl-4-ylmethyl-2-oxo-azepan-3-ylcarbamoyl)-ethyl]-2-phosphono-phenoxy}-acetic acid,2TBDMS,isomer #5CC(=O)N(C(CC1=CC=C(OCC(=O)O)C(P(=O)(O)O[Si](C)(C)C(C)(C)C)=C1)C(=O)NC1CCCCN(CC2=CC=C(C3=CC=CC=C3)C=C2)C1=O)[Si](C)(C)C(C)(C)C5667.2Semi standard non polar33892256
{4-[2-Acetylamino-2-(1-biphenyl-4-ylmethyl-2-oxo-azepan-3-ylcarbamoyl)-ethyl]-2-phosphono-phenoxy}-acetic acid,2TBDMS,isomer #5CC(=O)N(C(CC1=CC=C(OCC(=O)O)C(P(=O)(O)O[Si](C)(C)C(C)(C)C)=C1)C(=O)NC1CCCCN(CC2=CC=C(C3=CC=CC=C3)C=C2)C1=O)[Si](C)(C)C(C)(C)C5409.6Standard non polar33892256
{4-[2-Acetylamino-2-(1-biphenyl-4-ylmethyl-2-oxo-azepan-3-ylcarbamoyl)-ethyl]-2-phosphono-phenoxy}-acetic acid,2TBDMS,isomer #5CC(=O)N(C(CC1=CC=C(OCC(=O)O)C(P(=O)(O)O[Si](C)(C)C(C)(C)C)=C1)C(=O)NC1CCCCN(CC2=CC=C(C3=CC=CC=C3)C=C2)C1=O)[Si](C)(C)C(C)(C)C6741.5Standard polar33892256
{4-[2-Acetylamino-2-(1-biphenyl-4-ylmethyl-2-oxo-azepan-3-ylcarbamoyl)-ethyl]-2-phosphono-phenoxy}-acetic acid,2TBDMS,isomer #6CC(=O)NC(CC1=CC=C(OCC(=O)O)C(P(=O)(O)O[Si](C)(C)C(C)(C)C)=C1)C(=O)N(C1CCCCN(CC2=CC=C(C3=CC=CC=C3)C=C2)C1=O)[Si](C)(C)C(C)(C)C5657.6Semi standard non polar33892256
{4-[2-Acetylamino-2-(1-biphenyl-4-ylmethyl-2-oxo-azepan-3-ylcarbamoyl)-ethyl]-2-phosphono-phenoxy}-acetic acid,2TBDMS,isomer #6CC(=O)NC(CC1=CC=C(OCC(=O)O)C(P(=O)(O)O[Si](C)(C)C(C)(C)C)=C1)C(=O)N(C1CCCCN(CC2=CC=C(C3=CC=CC=C3)C=C2)C1=O)[Si](C)(C)C(C)(C)C5275.4Standard non polar33892256
{4-[2-Acetylamino-2-(1-biphenyl-4-ylmethyl-2-oxo-azepan-3-ylcarbamoyl)-ethyl]-2-phosphono-phenoxy}-acetic acid,2TBDMS,isomer #6CC(=O)NC(CC1=CC=C(OCC(=O)O)C(P(=O)(O)O[Si](C)(C)C(C)(C)C)=C1)C(=O)N(C1CCCCN(CC2=CC=C(C3=CC=CC=C3)C=C2)C1=O)[Si](C)(C)C(C)(C)C6656.4Standard polar33892256
{4-[2-Acetylamino-2-(1-biphenyl-4-ylmethyl-2-oxo-azepan-3-ylcarbamoyl)-ethyl]-2-phosphono-phenoxy}-acetic acid,2TBDMS,isomer #7CC(=O)N(C(CC1=CC=C(OCC(=O)O)C(P(=O)(O)O)=C1)C(=O)N(C1CCCCN(CC2=CC=C(C3=CC=CC=C3)C=C2)C1=O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C5623.2Semi standard non polar33892256
{4-[2-Acetylamino-2-(1-biphenyl-4-ylmethyl-2-oxo-azepan-3-ylcarbamoyl)-ethyl]-2-phosphono-phenoxy}-acetic acid,2TBDMS,isomer #7CC(=O)N(C(CC1=CC=C(OCC(=O)O)C(P(=O)(O)O)=C1)C(=O)N(C1CCCCN(CC2=CC=C(C3=CC=CC=C3)C=C2)C1=O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C5430.8Standard non polar33892256
{4-[2-Acetylamino-2-(1-biphenyl-4-ylmethyl-2-oxo-azepan-3-ylcarbamoyl)-ethyl]-2-phosphono-phenoxy}-acetic acid,2TBDMS,isomer #7CC(=O)N(C(CC1=CC=C(OCC(=O)O)C(P(=O)(O)O)=C1)C(=O)N(C1CCCCN(CC2=CC=C(C3=CC=CC=C3)C=C2)C1=O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C6759.6Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - {4-[2-Acetylamino-2-(1-biphenyl-4-ylmethyl-2-oxo-azepan-3-ylcarbamoyl)-ethyl]-2-phosphono-phenoxy}-acetic acid GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - {4-[2-Acetylamino-2-(1-biphenyl-4-ylmethyl-2-oxo-azepan-3-ylcarbamoyl)-ethyl]-2-phosphono-phenoxy}-acetic acid GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - {4-[2-Acetylamino-2-(1-biphenyl-4-ylmethyl-2-oxo-azepan-3-ylcarbamoyl)-ethyl]-2-phosphono-phenoxy}-acetic acid GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - {4-[2-Acetylamino-2-(1-biphenyl-4-ylmethyl-2-oxo-azepan-3-ylcarbamoyl)-ethyl]-2-phosphono-phenoxy}-acetic acid GC-MS (TMS_1_4) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - {4-[2-Acetylamino-2-(1-biphenyl-4-ylmethyl-2-oxo-azepan-3-ylcarbamoyl)-ethyl]-2-phosphono-phenoxy}-acetic acid GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - {4-[2-Acetylamino-2-(1-biphenyl-4-ylmethyl-2-oxo-azepan-3-ylcarbamoyl)-ethyl]-2-phosphono-phenoxy}-acetic acid GC-MS (TBDMS_1_2) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - {4-[2-Acetylamino-2-(1-biphenyl-4-ylmethyl-2-oxo-azepan-3-ylcarbamoyl)-ethyl]-2-phosphono-phenoxy}-acetic acid GC-MS (TBDMS_1_3) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - {4-[2-Acetylamino-2-(1-biphenyl-4-ylmethyl-2-oxo-azepan-3-ylcarbamoyl)-ethyl]-2-phosphono-phenoxy}-acetic acid GC-MS (TBDMS_1_4) - 70eV, PositiveNot Available2021-11-05Wishart 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 ID71360678
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
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 ]