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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 01:40:31 UTC
Update Date2021-09-26 22:58:37 UTC
HMDB IDHMDB0248373
Secondary Accession NumbersNone
Metabolite Identification
Common NameN-[2-[(2-Oxoazepan-3-yl)carbamoyl]phenyl]-1-benzothiophene-2-carboxamide
DescriptionANA-12, also known as ANA12 or TRKB antagonist, belongs to the class of organic compounds known as 1-benzothiophene-2-carboxanilides. These are aromatic heteropolycyclic compounds that contain a 1-benzothiophene ring system, which is substituted with an anilide at the 2-position. Based on a literature review a small amount of articles have been published on ANA-12. This compound has been identified in human blood as reported by (PMID: 31557052 ). N-[2-[(2-oxoazepan-3-yl)carbamoyl]phenyl]-1-benzothiophene-2-carboxamide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically N-[2-[(2-Oxoazepan-3-yl)carbamoyl]phenyl]-1-benzothiophene-2-carboxamide is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
Thumb
Synonyms
ValueSource
ANA12ChEBI
TRKB AntagonistChEBI
Chemical FormulaC22H21N3O3S
Average Molecular Weight407.49
Monoisotopic Molecular Weight407.130362722
IUPAC NameN-{2-[(2-oxoazepan-3-yl)carbamoyl]phenyl}-1-benzothiophene-2-carboxamide
Traditional NameN-{2-[(2-oxoazepan-3-yl)carbamoyl]phenyl}-1-benzothiophene-2-carboxamide
CAS Registry NumberNot Available
SMILES
O=C(NC1=CC=CC=C1C(=O)NC1CCCCNC1=O)C1=CC2=CC=CC=C2S1
InChI Identifier
InChI=1S/C22H21N3O3S/c26-20(25-17-10-5-6-12-23-21(17)27)15-8-2-3-9-16(15)24-22(28)19-13-14-7-1-4-11-18(14)29-19/h1-4,7-9,11,13,17H,5-6,10,12H2,(H,23,27)(H,24,28)(H,25,26)
InChI KeyTUSCYCAIGRVBMD-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 1-benzothiophene-2-carboxanilides. These are aromatic heteropolycyclic compounds that contain a 1-benzothiophene ring system, which is substituted with an anilide at the 2-position.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassBenzothiophenes
Sub Class1-benzothiophenes
Direct Parent1-benzothiophene-2-carboxanilides
Alternative Parents
Substituents
  • 1-benzothiophene-2-carboxanilide
  • Aromatic anilide
  • N-acyl-alpha amino acid or derivatives
  • Alpha-amino acid or derivatives
  • Benzamide
  • Benzoic acid or derivatives
  • 2-heteroaryl carboxamide
  • Caprolactam
  • Benzoyl
  • Thiophene carboxamide
  • Thiophene carboxylic acid or derivatives
  • 2,3,5-trisubstituted thiophene
  • Azepane
  • Monocyclic benzene moiety
  • Benzenoid
  • Vinylogous amide
  • Heteroaromatic compound
  • Thiophene
  • Secondary carboxylic acid amide
  • Carboxamide group
  • Lactam
  • Azacycle
  • Carboxylic acid derivative
  • Organic nitrogen compound
  • Carbonyl group
  • Organonitrogen compound
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen 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
logP3.03ALOGPS
logP3.75ChemAxon
logS-5.4ALOGPS
pKa (Strongest Acidic)11.7ChemAxon
pKa (Strongest Basic)-1.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area87.3 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity113.38 m³·mol⁻¹ChemAxon
Polarizability43.28 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+192.86530932474
DeepCCS[M-H]-190.16330932474
DeepCCS[M-2H]-224.92330932474
DeepCCS[M+Na]+200.98930932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
N-[2-[(2-Oxoazepan-3-yl)carbamoyl]phenyl]-1-benzothiophene-2-carboxamideO=C(NC1=CC=CC=C1C(=O)NC1CCCCNC1=O)C1=CC2=CC=CC=C2S14908.6Standard polar33892256
N-[2-[(2-Oxoazepan-3-yl)carbamoyl]phenyl]-1-benzothiophene-2-carboxamideO=C(NC1=CC=CC=C1C(=O)NC1CCCCNC1=O)C1=CC2=CC=CC=C2S13906.3Standard non polar33892256
N-[2-[(2-Oxoazepan-3-yl)carbamoyl]phenyl]-1-benzothiophene-2-carboxamideO=C(NC1=CC=CC=C1C(=O)NC1CCCCNC1=O)C1=CC2=CC=CC=C2S14204.2Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
N-[2-[(2-Oxoazepan-3-yl)carbamoyl]phenyl]-1-benzothiophene-2-carboxamide,1TMS,isomer #1C[Si](C)(C)N(C(=O)C1=CC2=CC=CC=C2S1)C1=CC=CC=C1C(=O)NC1CCCCNC1=O3714.3Semi standard non polar33892256
N-[2-[(2-Oxoazepan-3-yl)carbamoyl]phenyl]-1-benzothiophene-2-carboxamide,1TMS,isomer #1C[Si](C)(C)N(C(=O)C1=CC2=CC=CC=C2S1)C1=CC=CC=C1C(=O)NC1CCCCNC1=O3512.0Standard non polar33892256
N-[2-[(2-Oxoazepan-3-yl)carbamoyl]phenyl]-1-benzothiophene-2-carboxamide,1TMS,isomer #1C[Si](C)(C)N(C(=O)C1=CC2=CC=CC=C2S1)C1=CC=CC=C1C(=O)NC1CCCCNC1=O5303.5Standard polar33892256
N-[2-[(2-Oxoazepan-3-yl)carbamoyl]phenyl]-1-benzothiophene-2-carboxamide,1TMS,isomer #2C[Si](C)(C)N(C(=O)C1=CC=CC=C1NC(=O)C1=CC2=CC=CC=C2S1)C1CCCCNC1=O3746.7Semi standard non polar33892256
N-[2-[(2-Oxoazepan-3-yl)carbamoyl]phenyl]-1-benzothiophene-2-carboxamide,1TMS,isomer #2C[Si](C)(C)N(C(=O)C1=CC=CC=C1NC(=O)C1=CC2=CC=CC=C2S1)C1CCCCNC1=O3551.7Standard non polar33892256
N-[2-[(2-Oxoazepan-3-yl)carbamoyl]phenyl]-1-benzothiophene-2-carboxamide,1TMS,isomer #2C[Si](C)(C)N(C(=O)C1=CC=CC=C1NC(=O)C1=CC2=CC=CC=C2S1)C1CCCCNC1=O5333.6Standard polar33892256
N-[2-[(2-Oxoazepan-3-yl)carbamoyl]phenyl]-1-benzothiophene-2-carboxamide,1TMS,isomer #3C[Si](C)(C)N1CCCCC(NC(=O)C2=CC=CC=C2NC(=O)C2=CC3=CC=CC=C3S2)C1=O3793.3Semi standard non polar33892256
N-[2-[(2-Oxoazepan-3-yl)carbamoyl]phenyl]-1-benzothiophene-2-carboxamide,1TMS,isomer #3C[Si](C)(C)N1CCCCC(NC(=O)C2=CC=CC=C2NC(=O)C2=CC3=CC=CC=C3S2)C1=O3581.4Standard non polar33892256
N-[2-[(2-Oxoazepan-3-yl)carbamoyl]phenyl]-1-benzothiophene-2-carboxamide,1TMS,isomer #3C[Si](C)(C)N1CCCCC(NC(=O)C2=CC=CC=C2NC(=O)C2=CC3=CC=CC=C3S2)C1=O5141.7Standard polar33892256
N-[2-[(2-Oxoazepan-3-yl)carbamoyl]phenyl]-1-benzothiophene-2-carboxamide,2TMS,isomer #1C[Si](C)(C)N(C(=O)C1=CC2=CC=CC=C2S1)C1=CC=CC=C1C(=O)N(C1CCCCNC1=O)[Si](C)(C)C3581.5Semi standard non polar33892256
N-[2-[(2-Oxoazepan-3-yl)carbamoyl]phenyl]-1-benzothiophene-2-carboxamide,2TMS,isomer #1C[Si](C)(C)N(C(=O)C1=CC2=CC=CC=C2S1)C1=CC=CC=C1C(=O)N(C1CCCCNC1=O)[Si](C)(C)C3579.3Standard non polar33892256
N-[2-[(2-Oxoazepan-3-yl)carbamoyl]phenyl]-1-benzothiophene-2-carboxamide,2TMS,isomer #1C[Si](C)(C)N(C(=O)C1=CC2=CC=CC=C2S1)C1=CC=CC=C1C(=O)N(C1CCCCNC1=O)[Si](C)(C)C5015.7Standard polar33892256
N-[2-[(2-Oxoazepan-3-yl)carbamoyl]phenyl]-1-benzothiophene-2-carboxamide,2TMS,isomer #2C[Si](C)(C)N1CCCCC(NC(=O)C2=CC=CC=C2N(C(=O)C2=CC3=CC=CC=C3S2)[Si](C)(C)C)C1=O3595.6Semi standard non polar33892256
N-[2-[(2-Oxoazepan-3-yl)carbamoyl]phenyl]-1-benzothiophene-2-carboxamide,2TMS,isomer #2C[Si](C)(C)N1CCCCC(NC(=O)C2=CC=CC=C2N(C(=O)C2=CC3=CC=CC=C3S2)[Si](C)(C)C)C1=O3594.6Standard non polar33892256
N-[2-[(2-Oxoazepan-3-yl)carbamoyl]phenyl]-1-benzothiophene-2-carboxamide,2TMS,isomer #2C[Si](C)(C)N1CCCCC(NC(=O)C2=CC=CC=C2N(C(=O)C2=CC3=CC=CC=C3S2)[Si](C)(C)C)C1=O4824.2Standard polar33892256
N-[2-[(2-Oxoazepan-3-yl)carbamoyl]phenyl]-1-benzothiophene-2-carboxamide,2TMS,isomer #3C[Si](C)(C)N1CCCCC(N(C(=O)C2=CC=CC=C2NC(=O)C2=CC3=CC=CC=C3S2)[Si](C)(C)C)C1=O3619.0Semi standard non polar33892256
N-[2-[(2-Oxoazepan-3-yl)carbamoyl]phenyl]-1-benzothiophene-2-carboxamide,2TMS,isomer #3C[Si](C)(C)N1CCCCC(N(C(=O)C2=CC=CC=C2NC(=O)C2=CC3=CC=CC=C3S2)[Si](C)(C)C)C1=O3610.1Standard non polar33892256
N-[2-[(2-Oxoazepan-3-yl)carbamoyl]phenyl]-1-benzothiophene-2-carboxamide,2TMS,isomer #3C[Si](C)(C)N1CCCCC(N(C(=O)C2=CC=CC=C2NC(=O)C2=CC3=CC=CC=C3S2)[Si](C)(C)C)C1=O4860.0Standard polar33892256
N-[2-[(2-Oxoazepan-3-yl)carbamoyl]phenyl]-1-benzothiophene-2-carboxamide,3TMS,isomer #1C[Si](C)(C)N1CCCCC(N(C(=O)C2=CC=CC=C2N(C(=O)C2=CC3=CC=CC=C3S2)[Si](C)(C)C)[Si](C)(C)C)C1=O3491.9Semi standard non polar33892256
N-[2-[(2-Oxoazepan-3-yl)carbamoyl]phenyl]-1-benzothiophene-2-carboxamide,3TMS,isomer #1C[Si](C)(C)N1CCCCC(N(C(=O)C2=CC=CC=C2N(C(=O)C2=CC3=CC=CC=C3S2)[Si](C)(C)C)[Si](C)(C)C)C1=O3577.5Standard non polar33892256
N-[2-[(2-Oxoazepan-3-yl)carbamoyl]phenyl]-1-benzothiophene-2-carboxamide,3TMS,isomer #1C[Si](C)(C)N1CCCCC(N(C(=O)C2=CC=CC=C2N(C(=O)C2=CC3=CC=CC=C3S2)[Si](C)(C)C)[Si](C)(C)C)C1=O4505.9Standard polar33892256
N-[2-[(2-Oxoazepan-3-yl)carbamoyl]phenyl]-1-benzothiophene-2-carboxamide,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C(=O)C1=CC2=CC=CC=C2S1)C1=CC=CC=C1C(=O)NC1CCCCNC1=O3948.1Semi standard non polar33892256
N-[2-[(2-Oxoazepan-3-yl)carbamoyl]phenyl]-1-benzothiophene-2-carboxamide,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C(=O)C1=CC2=CC=CC=C2S1)C1=CC=CC=C1C(=O)NC1CCCCNC1=O3735.3Standard non polar33892256
N-[2-[(2-Oxoazepan-3-yl)carbamoyl]phenyl]-1-benzothiophene-2-carboxamide,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C(=O)C1=CC2=CC=CC=C2S1)C1=CC=CC=C1C(=O)NC1CCCCNC1=O5315.6Standard polar33892256
N-[2-[(2-Oxoazepan-3-yl)carbamoyl]phenyl]-1-benzothiophene-2-carboxamide,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(C(=O)C1=CC=CC=C1NC(=O)C1=CC2=CC=CC=C2S1)C1CCCCNC1=O3951.8Semi standard non polar33892256
N-[2-[(2-Oxoazepan-3-yl)carbamoyl]phenyl]-1-benzothiophene-2-carboxamide,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(C(=O)C1=CC=CC=C1NC(=O)C1=CC2=CC=CC=C2S1)C1CCCCNC1=O3753.8Standard non polar33892256
N-[2-[(2-Oxoazepan-3-yl)carbamoyl]phenyl]-1-benzothiophene-2-carboxamide,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(C(=O)C1=CC=CC=C1NC(=O)C1=CC2=CC=CC=C2S1)C1CCCCNC1=O5328.8Standard polar33892256
N-[2-[(2-Oxoazepan-3-yl)carbamoyl]phenyl]-1-benzothiophene-2-carboxamide,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)N1CCCCC(NC(=O)C2=CC=CC=C2NC(=O)C2=CC3=CC=CC=C3S2)C1=O4004.1Semi standard non polar33892256
N-[2-[(2-Oxoazepan-3-yl)carbamoyl]phenyl]-1-benzothiophene-2-carboxamide,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)N1CCCCC(NC(=O)C2=CC=CC=C2NC(=O)C2=CC3=CC=CC=C3S2)C1=O3776.0Standard non polar33892256
N-[2-[(2-Oxoazepan-3-yl)carbamoyl]phenyl]-1-benzothiophene-2-carboxamide,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)N1CCCCC(NC(=O)C2=CC=CC=C2NC(=O)C2=CC3=CC=CC=C3S2)C1=O5220.8Standard polar33892256
N-[2-[(2-Oxoazepan-3-yl)carbamoyl]phenyl]-1-benzothiophene-2-carboxamide,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C(=O)C1=CC2=CC=CC=C2S1)C1=CC=CC=C1C(=O)N(C1CCCCNC1=O)[Si](C)(C)C(C)(C)C4021.7Semi standard non polar33892256
N-[2-[(2-Oxoazepan-3-yl)carbamoyl]phenyl]-1-benzothiophene-2-carboxamide,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C(=O)C1=CC2=CC=CC=C2S1)C1=CC=CC=C1C(=O)N(C1CCCCNC1=O)[Si](C)(C)C(C)(C)C3991.3Standard non polar33892256
N-[2-[(2-Oxoazepan-3-yl)carbamoyl]phenyl]-1-benzothiophene-2-carboxamide,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C(=O)C1=CC2=CC=CC=C2S1)C1=CC=CC=C1C(=O)N(C1CCCCNC1=O)[Si](C)(C)C(C)(C)C5002.7Standard polar33892256
N-[2-[(2-Oxoazepan-3-yl)carbamoyl]phenyl]-1-benzothiophene-2-carboxamide,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N1CCCCC(NC(=O)C2=CC=CC=C2N(C(=O)C2=CC3=CC=CC=C3S2)[Si](C)(C)C(C)(C)C)C1=O4047.5Semi standard non polar33892256
N-[2-[(2-Oxoazepan-3-yl)carbamoyl]phenyl]-1-benzothiophene-2-carboxamide,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N1CCCCC(NC(=O)C2=CC=CC=C2N(C(=O)C2=CC3=CC=CC=C3S2)[Si](C)(C)C(C)(C)C)C1=O3994.5Standard non polar33892256
N-[2-[(2-Oxoazepan-3-yl)carbamoyl]phenyl]-1-benzothiophene-2-carboxamide,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N1CCCCC(NC(=O)C2=CC=CC=C2N(C(=O)C2=CC3=CC=CC=C3S2)[Si](C)(C)C(C)(C)C)C1=O4873.8Standard polar33892256
N-[2-[(2-Oxoazepan-3-yl)carbamoyl]phenyl]-1-benzothiophene-2-carboxamide,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)N1CCCCC(N(C(=O)C2=CC=CC=C2NC(=O)C2=CC3=CC=CC=C3S2)[Si](C)(C)C(C)(C)C)C1=O4079.2Semi standard non polar33892256
N-[2-[(2-Oxoazepan-3-yl)carbamoyl]phenyl]-1-benzothiophene-2-carboxamide,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)N1CCCCC(N(C(=O)C2=CC=CC=C2NC(=O)C2=CC3=CC=CC=C3S2)[Si](C)(C)C(C)(C)C)C1=O3978.7Standard non polar33892256
N-[2-[(2-Oxoazepan-3-yl)carbamoyl]phenyl]-1-benzothiophene-2-carboxamide,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)N1CCCCC(N(C(=O)C2=CC=CC=C2NC(=O)C2=CC3=CC=CC=C3S2)[Si](C)(C)C(C)(C)C)C1=O4906.2Standard polar33892256
N-[2-[(2-Oxoazepan-3-yl)carbamoyl]phenyl]-1-benzothiophene-2-carboxamide,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)N1CCCCC(N(C(=O)C2=CC=CC=C2N(C(=O)C2=CC3=CC=CC=C3S2)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=O4137.4Semi standard non polar33892256
N-[2-[(2-Oxoazepan-3-yl)carbamoyl]phenyl]-1-benzothiophene-2-carboxamide,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)N1CCCCC(N(C(=O)C2=CC=CC=C2N(C(=O)C2=CC3=CC=CC=C3S2)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=O4093.7Standard non polar33892256
N-[2-[(2-Oxoazepan-3-yl)carbamoyl]phenyl]-1-benzothiophene-2-carboxamide,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)N1CCCCC(N(C(=O)C2=CC=CC=C2N(C(=O)C2=CC3=CC=CC=C3S2)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=O4602.7Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - N-[2-[(2-Oxoazepan-3-yl)carbamoyl]phenyl]-1-benzothiophene-2-carboxamide GC-MS (Non-derivatized) - 70eV, Positivesplash10-03di-5953100000-3d50ab714bce9f8f3b812021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-[2-[(2-Oxoazepan-3-yl)carbamoyl]phenyl]-1-benzothiophene-2-carboxamide GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-[2-[(2-Oxoazepan-3-yl)carbamoyl]phenyl]-1-benzothiophene-2-carboxamide 10V, Positive-QTOFsplash10-0bt9-0420900000-4efffbf370f00d52100f2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-[2-[(2-Oxoazepan-3-yl)carbamoyl]phenyl]-1-benzothiophene-2-carboxamide 20V, Positive-QTOFsplash10-03di-0900000000-ff0b72d99a9bacb3de602021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-[2-[(2-Oxoazepan-3-yl)carbamoyl]phenyl]-1-benzothiophene-2-carboxamide 40V, Positive-QTOFsplash10-03di-0910000000-93091ffd68e71075f30f2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-[2-[(2-Oxoazepan-3-yl)carbamoyl]phenyl]-1-benzothiophene-2-carboxamide 10V, Negative-QTOFsplash10-0a4i-0100900000-e03c447fab0fdbe7684c2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-[2-[(2-Oxoazepan-3-yl)carbamoyl]phenyl]-1-benzothiophene-2-carboxamide 20V, Negative-QTOFsplash10-001i-1940200000-3ed39194b078941ef56f2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-[2-[(2-Oxoazepan-3-yl)carbamoyl]phenyl]-1-benzothiophene-2-carboxamide 40V, Negative-QTOFsplash10-001i-1900000000-164ad97d1cc55292e8822021-10-12Wishart 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 ID2078460
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkANA-12
METLIN IDNot Available
PubChem Compound2799722
PDB IDNot Available
ChEBI ID140465
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 ]