Hmdb loader
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 00:53:09 UTC
Update Date2021-09-26 22:57:38 UTC
HMDB IDHMDB0247759
Secondary Accession NumbersNone
Metabolite Identification
Common Name(R)-1-(5-Tert-Butyl-2,3-dihydro-1H-inden-1-yl)-3-(1H-indazol-4-yl)urea
Description(R)-1-(5-Tert-Butyl-2,3-dihydro-1H-inden-1-yl)-3-(1H-indazol-4-yl)urea, also known as ABT 102, belongs to the class of organic compounds known as indazoles. Indazoles are compounds containing an indazole, which is structurally characterized by a pyrazole fused to a benzene. Based on a literature review very few articles have been published on (R)-1-(5-Tert-Butyl-2,3-dihydro-1H-inden-1-yl)-3-(1H-indazol-4-yl)urea. This compound has been identified in human blood as reported by (PMID: 31557052 ). (r)-1-(5-tert-butyl-2,3-dihydro-1h-inden-1-yl)-3-(1h-indazol-4-yl)urea is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (R)-1-(5-Tert-Butyl-2,3-dihydro-1H-inden-1-yl)-3-(1H-indazol-4-yl)urea 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
ABT 102HMDB
Chemical FormulaC21H24N4O
Average Molecular Weight348.45
Monoisotopic Molecular Weight348.195011409
IUPAC Name3-(5-tert-butyl-2,3-dihydro-1H-inden-1-yl)-1-(1H-indazol-4-yl)urea
Traditional Name3-(5-tert-butyl-2,3-dihydro-1H-inden-1-yl)-1-(1H-indazol-4-yl)urea
CAS Registry NumberNot Available
SMILES
CC(C)(C)C1=CC2=C(C=C1)C(CC2)NC(=O)NC1=CC=CC2=C1C=NN2
InChI Identifier
InChI=1S/C21H24N4O/c1-21(2,3)14-8-9-15-13(11-14)7-10-18(15)24-20(26)23-17-5-4-6-19-16(17)12-22-25-19/h4-6,8-9,11-12,18H,7,10H2,1-3H3,(H,22,25)(H2,23,24,26)
InChI KeyTYOYXJNGINZFET-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as indazoles. Indazoles are compounds containing an indazole, which is structurally characterized by a pyrazole fused to a benzene.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassBenzopyrazoles
Sub ClassIndazoles
Direct ParentIndazoles
Alternative Parents
Substituents
  • Benzopyrazole
  • Indane
  • Indazole
  • Benzenoid
  • Azole
  • Pyrazole
  • Heteroaromatic compound
  • Urea
  • Azacycle
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxide
  • Organic oxygen compound
  • Carbonyl group
  • Hydrocarbon derivative
  • 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
logP4.36ALOGPS
logP4.24ChemAxon
logS-4.8ALOGPS
pKa (Strongest Acidic)11.88ChemAxon
pKa (Strongest Basic)1.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area69.81 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity105.37 m³·mol⁻¹ChemAxon
Polarizability39.23 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]+183.71330932474
DeepCCS[M-H]-181.32630932474
DeepCCS[M-2H]-215.64730932474
DeepCCS[M+Na]+191.08630932474
AllCCS[M+H]+187.332859911
AllCCS[M+H-H2O]+184.432859911
AllCCS[M+NH4]+190.032859911
AllCCS[M+Na]+190.732859911
AllCCS[M-H]-190.732859911
AllCCS[M+Na-2H]-190.332859911
AllCCS[M+HCOO]-190.032859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
(R)-1-(5-Tert-Butyl-2,3-dihydro-1H-inden-1-yl)-3-(1H-indazol-4-yl)ureaCC(C)(C)C1=CC2=C(C=C1)C(CC2)NC(=O)NC1=CC=CC2=C1C=NN24403.9Standard polar33892256
(R)-1-(5-Tert-Butyl-2,3-dihydro-1H-inden-1-yl)-3-(1H-indazol-4-yl)ureaCC(C)(C)C1=CC2=C(C=C1)C(CC2)NC(=O)NC1=CC=CC2=C1C=NN22984.2Standard non polar33892256
(R)-1-(5-Tert-Butyl-2,3-dihydro-1H-inden-1-yl)-3-(1H-indazol-4-yl)ureaCC(C)(C)C1=CC2=C(C=C1)C(CC2)NC(=O)NC1=CC=CC2=C1C=NN23468.3Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
(R)-1-(5-Tert-Butyl-2,3-dihydro-1H-inden-1-yl)-3-(1H-indazol-4-yl)urea,1TMS,isomer #1CC(C)(C)C1=CC=C2C(=C1)CCC2N(C(=O)NC1=CC=CC2=C1C=N[NH]2)[Si](C)(C)C3341.2Semi standard non polar33892256
(R)-1-(5-Tert-Butyl-2,3-dihydro-1H-inden-1-yl)-3-(1H-indazol-4-yl)urea,1TMS,isomer #1CC(C)(C)C1=CC=C2C(=C1)CCC2N(C(=O)NC1=CC=CC2=C1C=N[NH]2)[Si](C)(C)C3076.0Standard non polar33892256
(R)-1-(5-Tert-Butyl-2,3-dihydro-1H-inden-1-yl)-3-(1H-indazol-4-yl)urea,1TMS,isomer #1CC(C)(C)C1=CC=C2C(=C1)CCC2N(C(=O)NC1=CC=CC2=C1C=N[NH]2)[Si](C)(C)C4085.5Standard polar33892256
(R)-1-(5-Tert-Butyl-2,3-dihydro-1H-inden-1-yl)-3-(1H-indazol-4-yl)urea,1TMS,isomer #2CC(C)(C)C1=CC=C2C(=C1)CCC2NC(=O)N(C1=CC=CC2=C1C=N[NH]2)[Si](C)(C)C3265.1Semi standard non polar33892256
(R)-1-(5-Tert-Butyl-2,3-dihydro-1H-inden-1-yl)-3-(1H-indazol-4-yl)urea,1TMS,isomer #2CC(C)(C)C1=CC=C2C(=C1)CCC2NC(=O)N(C1=CC=CC2=C1C=N[NH]2)[Si](C)(C)C3067.4Standard non polar33892256
(R)-1-(5-Tert-Butyl-2,3-dihydro-1H-inden-1-yl)-3-(1H-indazol-4-yl)urea,1TMS,isomer #2CC(C)(C)C1=CC=C2C(=C1)CCC2NC(=O)N(C1=CC=CC2=C1C=N[NH]2)[Si](C)(C)C3906.7Standard polar33892256
(R)-1-(5-Tert-Butyl-2,3-dihydro-1H-inden-1-yl)-3-(1H-indazol-4-yl)urea,1TMS,isomer #3CC(C)(C)C1=CC=C2C(=C1)CCC2NC(=O)NC1=CC=CC2=C1C=NN2[Si](C)(C)C3425.6Semi standard non polar33892256
(R)-1-(5-Tert-Butyl-2,3-dihydro-1H-inden-1-yl)-3-(1H-indazol-4-yl)urea,1TMS,isomer #3CC(C)(C)C1=CC=C2C(=C1)CCC2NC(=O)NC1=CC=CC2=C1C=NN2[Si](C)(C)C3063.4Standard non polar33892256
(R)-1-(5-Tert-Butyl-2,3-dihydro-1H-inden-1-yl)-3-(1H-indazol-4-yl)urea,1TMS,isomer #3CC(C)(C)C1=CC=C2C(=C1)CCC2NC(=O)NC1=CC=CC2=C1C=NN2[Si](C)(C)C3995.7Standard polar33892256
(R)-1-(5-Tert-Butyl-2,3-dihydro-1H-inden-1-yl)-3-(1H-indazol-4-yl)urea,2TMS,isomer #1CC(C)(C)C1=CC=C2C(=C1)CCC2N(C(=O)N(C1=CC=CC2=C1C=N[NH]2)[Si](C)(C)C)[Si](C)(C)C3240.7Semi standard non polar33892256
(R)-1-(5-Tert-Butyl-2,3-dihydro-1H-inden-1-yl)-3-(1H-indazol-4-yl)urea,2TMS,isomer #1CC(C)(C)C1=CC=C2C(=C1)CCC2N(C(=O)N(C1=CC=CC2=C1C=N[NH]2)[Si](C)(C)C)[Si](C)(C)C3109.3Standard non polar33892256
(R)-1-(5-Tert-Butyl-2,3-dihydro-1H-inden-1-yl)-3-(1H-indazol-4-yl)urea,2TMS,isomer #1CC(C)(C)C1=CC=C2C(=C1)CCC2N(C(=O)N(C1=CC=CC2=C1C=N[NH]2)[Si](C)(C)C)[Si](C)(C)C3692.1Standard polar33892256
(R)-1-(5-Tert-Butyl-2,3-dihydro-1H-inden-1-yl)-3-(1H-indazol-4-yl)urea,2TMS,isomer #2CC(C)(C)C1=CC=C2C(=C1)CCC2N(C(=O)NC1=CC=CC2=C1C=NN2[Si](C)(C)C)[Si](C)(C)C3284.0Semi standard non polar33892256
(R)-1-(5-Tert-Butyl-2,3-dihydro-1H-inden-1-yl)-3-(1H-indazol-4-yl)urea,2TMS,isomer #2CC(C)(C)C1=CC=C2C(=C1)CCC2N(C(=O)NC1=CC=CC2=C1C=NN2[Si](C)(C)C)[Si](C)(C)C3080.0Standard non polar33892256
(R)-1-(5-Tert-Butyl-2,3-dihydro-1H-inden-1-yl)-3-(1H-indazol-4-yl)urea,2TMS,isomer #2CC(C)(C)C1=CC=C2C(=C1)CCC2N(C(=O)NC1=CC=CC2=C1C=NN2[Si](C)(C)C)[Si](C)(C)C3879.5Standard polar33892256
(R)-1-(5-Tert-Butyl-2,3-dihydro-1H-inden-1-yl)-3-(1H-indazol-4-yl)urea,2TMS,isomer #3CC(C)(C)C1=CC=C2C(=C1)CCC2NC(=O)N(C1=CC=CC2=C1C=NN2[Si](C)(C)C)[Si](C)(C)C3210.6Semi standard non polar33892256
(R)-1-(5-Tert-Butyl-2,3-dihydro-1H-inden-1-yl)-3-(1H-indazol-4-yl)urea,2TMS,isomer #3CC(C)(C)C1=CC=C2C(=C1)CCC2NC(=O)N(C1=CC=CC2=C1C=NN2[Si](C)(C)C)[Si](C)(C)C3050.5Standard non polar33892256
(R)-1-(5-Tert-Butyl-2,3-dihydro-1H-inden-1-yl)-3-(1H-indazol-4-yl)urea,2TMS,isomer #3CC(C)(C)C1=CC=C2C(=C1)CCC2NC(=O)N(C1=CC=CC2=C1C=NN2[Si](C)(C)C)[Si](C)(C)C3735.9Standard polar33892256
(R)-1-(5-Tert-Butyl-2,3-dihydro-1H-inden-1-yl)-3-(1H-indazol-4-yl)urea,3TMS,isomer #1CC(C)(C)C1=CC=C2C(=C1)CCC2N(C(=O)N(C1=CC=CC2=C1C=NN2[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C3200.4Semi standard non polar33892256
(R)-1-(5-Tert-Butyl-2,3-dihydro-1H-inden-1-yl)-3-(1H-indazol-4-yl)urea,3TMS,isomer #1CC(C)(C)C1=CC=C2C(=C1)CCC2N(C(=O)N(C1=CC=CC2=C1C=NN2[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C3109.5Standard non polar33892256
(R)-1-(5-Tert-Butyl-2,3-dihydro-1H-inden-1-yl)-3-(1H-indazol-4-yl)urea,3TMS,isomer #1CC(C)(C)C1=CC=C2C(=C1)CCC2N(C(=O)N(C1=CC=CC2=C1C=NN2[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C3555.1Standard polar33892256
(R)-1-(5-Tert-Butyl-2,3-dihydro-1H-inden-1-yl)-3-(1H-indazol-4-yl)urea,1TBDMS,isomer #1CC(C)(C)C1=CC=C2C(=C1)CCC2N(C(=O)NC1=CC=CC2=C1C=N[NH]2)[Si](C)(C)C(C)(C)C3558.9Semi standard non polar33892256
(R)-1-(5-Tert-Butyl-2,3-dihydro-1H-inden-1-yl)-3-(1H-indazol-4-yl)urea,1TBDMS,isomer #1CC(C)(C)C1=CC=C2C(=C1)CCC2N(C(=O)NC1=CC=CC2=C1C=N[NH]2)[Si](C)(C)C(C)(C)C3331.6Standard non polar33892256
(R)-1-(5-Tert-Butyl-2,3-dihydro-1H-inden-1-yl)-3-(1H-indazol-4-yl)urea,1TBDMS,isomer #1CC(C)(C)C1=CC=C2C(=C1)CCC2N(C(=O)NC1=CC=CC2=C1C=N[NH]2)[Si](C)(C)C(C)(C)C4099.6Standard polar33892256
(R)-1-(5-Tert-Butyl-2,3-dihydro-1H-inden-1-yl)-3-(1H-indazol-4-yl)urea,1TBDMS,isomer #2CC(C)(C)C1=CC=C2C(=C1)CCC2NC(=O)N(C1=CC=CC2=C1C=N[NH]2)[Si](C)(C)C(C)(C)C3485.9Semi standard non polar33892256
(R)-1-(5-Tert-Butyl-2,3-dihydro-1H-inden-1-yl)-3-(1H-indazol-4-yl)urea,1TBDMS,isomer #2CC(C)(C)C1=CC=C2C(=C1)CCC2NC(=O)N(C1=CC=CC2=C1C=N[NH]2)[Si](C)(C)C(C)(C)C3320.1Standard non polar33892256
(R)-1-(5-Tert-Butyl-2,3-dihydro-1H-inden-1-yl)-3-(1H-indazol-4-yl)urea,1TBDMS,isomer #2CC(C)(C)C1=CC=C2C(=C1)CCC2NC(=O)N(C1=CC=CC2=C1C=N[NH]2)[Si](C)(C)C(C)(C)C3955.8Standard polar33892256
(R)-1-(5-Tert-Butyl-2,3-dihydro-1H-inden-1-yl)-3-(1H-indazol-4-yl)urea,1TBDMS,isomer #3CC(C)(C)C1=CC=C2C(=C1)CCC2NC(=O)NC1=CC=CC2=C1C=NN2[Si](C)(C)C(C)(C)C3601.3Semi standard non polar33892256
(R)-1-(5-Tert-Butyl-2,3-dihydro-1H-inden-1-yl)-3-(1H-indazol-4-yl)urea,1TBDMS,isomer #3CC(C)(C)C1=CC=C2C(=C1)CCC2NC(=O)NC1=CC=CC2=C1C=NN2[Si](C)(C)C(C)(C)C3310.6Standard non polar33892256
(R)-1-(5-Tert-Butyl-2,3-dihydro-1H-inden-1-yl)-3-(1H-indazol-4-yl)urea,1TBDMS,isomer #3CC(C)(C)C1=CC=C2C(=C1)CCC2NC(=O)NC1=CC=CC2=C1C=NN2[Si](C)(C)C(C)(C)C4010.1Standard polar33892256
(R)-1-(5-Tert-Butyl-2,3-dihydro-1H-inden-1-yl)-3-(1H-indazol-4-yl)urea,2TBDMS,isomer #1CC(C)(C)C1=CC=C2C(=C1)CCC2N(C(=O)N(C1=CC=CC2=C1C=N[NH]2)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3712.4Semi standard non polar33892256
(R)-1-(5-Tert-Butyl-2,3-dihydro-1H-inden-1-yl)-3-(1H-indazol-4-yl)urea,2TBDMS,isomer #1CC(C)(C)C1=CC=C2C(=C1)CCC2N(C(=O)N(C1=CC=CC2=C1C=N[NH]2)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3599.7Standard non polar33892256
(R)-1-(5-Tert-Butyl-2,3-dihydro-1H-inden-1-yl)-3-(1H-indazol-4-yl)urea,2TBDMS,isomer #1CC(C)(C)C1=CC=C2C(=C1)CCC2N(C(=O)N(C1=CC=CC2=C1C=N[NH]2)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3831.0Standard polar33892256
(R)-1-(5-Tert-Butyl-2,3-dihydro-1H-inden-1-yl)-3-(1H-indazol-4-yl)urea,2TBDMS,isomer #2CC(C)(C)C1=CC=C2C(=C1)CCC2N(C(=O)NC1=CC=CC2=C1C=NN2[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3641.8Semi standard non polar33892256
(R)-1-(5-Tert-Butyl-2,3-dihydro-1H-inden-1-yl)-3-(1H-indazol-4-yl)urea,2TBDMS,isomer #2CC(C)(C)C1=CC=C2C(=C1)CCC2N(C(=O)NC1=CC=CC2=C1C=NN2[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3552.1Standard non polar33892256
(R)-1-(5-Tert-Butyl-2,3-dihydro-1H-inden-1-yl)-3-(1H-indazol-4-yl)urea,2TBDMS,isomer #2CC(C)(C)C1=CC=C2C(=C1)CCC2N(C(=O)NC1=CC=CC2=C1C=NN2[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3936.0Standard polar33892256
(R)-1-(5-Tert-Butyl-2,3-dihydro-1H-inden-1-yl)-3-(1H-indazol-4-yl)urea,2TBDMS,isomer #3CC(C)(C)C1=CC=C2C(=C1)CCC2NC(=O)N(C1=CC=CC2=C1C=NN2[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3577.7Semi standard non polar33892256
(R)-1-(5-Tert-Butyl-2,3-dihydro-1H-inden-1-yl)-3-(1H-indazol-4-yl)urea,2TBDMS,isomer #3CC(C)(C)C1=CC=C2C(=C1)CCC2NC(=O)N(C1=CC=CC2=C1C=NN2[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3503.4Standard non polar33892256
(R)-1-(5-Tert-Butyl-2,3-dihydro-1H-inden-1-yl)-3-(1H-indazol-4-yl)urea,2TBDMS,isomer #3CC(C)(C)C1=CC=C2C(=C1)CCC2NC(=O)N(C1=CC=CC2=C1C=NN2[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3823.5Standard polar33892256
(R)-1-(5-Tert-Butyl-2,3-dihydro-1H-inden-1-yl)-3-(1H-indazol-4-yl)urea,3TBDMS,isomer #1CC(C)(C)C1=CC=C2C(=C1)CCC2N(C(=O)N(C1=CC=CC2=C1C=NN2[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3797.8Semi standard non polar33892256
(R)-1-(5-Tert-Butyl-2,3-dihydro-1H-inden-1-yl)-3-(1H-indazol-4-yl)urea,3TBDMS,isomer #1CC(C)(C)C1=CC=C2C(=C1)CCC2N(C(=O)N(C1=CC=CC2=C1C=NN2[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3744.8Standard non polar33892256
(R)-1-(5-Tert-Butyl-2,3-dihydro-1H-inden-1-yl)-3-(1H-indazol-4-yl)urea,3TBDMS,isomer #1CC(C)(C)C1=CC=C2C(=C1)CCC2N(C(=O)N(C1=CC=CC2=C1C=NN2[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3747.4Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - (R)-1-(5-Tert-Butyl-2,3-dihydro-1H-inden-1-yl)-3-(1H-indazol-4-yl)urea GC-MS (Non-derivatized) - 70eV, Positivesplash10-001i-0912000000-a703a5cb29c8a8110a282021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (R)-1-(5-Tert-Butyl-2,3-dihydro-1H-inden-1-yl)-3-(1H-indazol-4-yl)urea 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 - (R)-1-(5-Tert-Butyl-2,3-dihydro-1H-inden-1-yl)-3-(1H-indazol-4-yl)urea 10V, Positive-QTOFsplash10-0002-0519000000-547cf05bb076a1b9c9cb2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (R)-1-(5-Tert-Butyl-2,3-dihydro-1H-inden-1-yl)-3-(1H-indazol-4-yl)urea 20V, Positive-QTOFsplash10-01qa-0904000000-5d5cde419da7c21ac2052021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (R)-1-(5-Tert-Butyl-2,3-dihydro-1H-inden-1-yl)-3-(1H-indazol-4-yl)urea 40V, Positive-QTOFsplash10-001i-0910000000-f9f9425a31ac348e42802021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (R)-1-(5-Tert-Butyl-2,3-dihydro-1H-inden-1-yl)-3-(1H-indazol-4-yl)urea 10V, Negative-QTOFsplash10-0002-0309000000-3f9237d74cadf635b1232021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (R)-1-(5-Tert-Butyl-2,3-dihydro-1H-inden-1-yl)-3-(1H-indazol-4-yl)urea 20V, Negative-QTOFsplash10-001j-0905000000-864f8757d7533fbd2f3d2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (R)-1-(5-Tert-Butyl-2,3-dihydro-1H-inden-1-yl)-3-(1H-indazol-4-yl)urea 40V, Negative-QTOFsplash10-001l-1901000000-45d202e34d4082488dd52021-10-12Wishart 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 ID9420019
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound11244984
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 ]