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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 22:05:04 UTC
Update Date2021-09-26 22:53:06 UTC
HMDB IDHMDB0244967
Secondary Accession NumbersNone
Metabolite Identification
Common Name2-Acetylaminofluorene
Description2-Acetylaminofluorene, also known as N-2-fluorenylacetamide or 2-AAF, belongs to the class of organic compounds known as fluorenes. Fluorenes are compounds containing a fluorene moiety, which consists of two benzene rings connected through either a cyclopentane, cyclopentene, or cyclopenta-1,3-diene. Based on a literature review a significant number of articles have been published on 2-Acetylaminofluorene. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-acetylaminofluorene is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-Acetylaminofluorene 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-(Acetylamino)fluoreneChEBI
2-AAFChEBI
2-AcetaminofluoreneChEBI
2-AcetoaminofluoreneChEBI
2-ACETYLAMINOFLUORENE-3-ylChEBI
2-FAAChEBI
N-2-FluorenylacetamideChEBI
N-Acetyl-2-aminofluoreneChEBI
N-Fluoren-2-ylacetamideChEBI
2 FluorenylacetamideHMDB
N Acetyl 2 aminofluoreneHMDB
2-FluorenylacetamideHMDB
AAF, aminofluoreneHMDB
Aminofluorene aafHMDB
2 AcetylaminofluoreneHMDB
Fluoren 2 ylacetamideHMDB
N 2 FluorenylacetamideHMDB
2 AcetamidofluoreneHMDB
AcetylaminofluoreneHMDB
Fluoren-2-ylacetamideHMDB
2-AcetylaminofluoreneChEBI
Chemical FormulaC15H13NO
Average Molecular Weight223.2698
Monoisotopic Molecular Weight223.099714043
IUPAC NameN-(9H-fluoren-2-yl)ethanimidic acid
Traditional Nameacetylaminofluorene
CAS Registry NumberNot Available
SMILES
CC(O)=NC1=CC=C2C(CC3=CC=CC=C23)=C1
InChI Identifier
InChI=1S/C15H13NO/c1-10(17)16-13-6-7-15-12(9-13)8-11-4-2-3-5-14(11)15/h2-7,9H,8H2,1H3,(H,16,17)
InChI KeyCZIHNRWJTSTCEX-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as fluorenes. Fluorenes are compounds containing a fluorene moiety, which consists of two benzene rings connected through either a cyclopentane, cyclopentene, or cyclopenta-1,3-diene.
KingdomOrganic compounds
Super ClassBenzenoids
ClassFluorenes
Sub ClassNot Available
Direct ParentFluorenes
Alternative Parents
Substituents
  • Fluorene
  • N-acetylarylamine
  • N-arylamide
  • Acetamide
  • Secondary carboxylic acid amide
  • Carboxamide group
  • Carboxylic acid derivative
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Organic nitrogen compound
  • Carbonyl group
  • Organic oxygen compound
  • Aromatic homopolycyclic compound
Molecular FrameworkAromatic homopolycyclic compounds
External Descriptors
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
logP3.63ALOGPS
logP3.7ChemAxon
logS-4.4ALOGPS
pKa (Strongest Acidic)7.71ChemAxon
pKa (Strongest Basic)1.14ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area32.59 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity70.49 m³·mol⁻¹ChemAxon
Polarizability25.51 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M-2H]-184.44930932474
DeepCCS[M+Na]+160.01530932474
AllCCS[M+H]+150.432859911
AllCCS[M+H-H2O]+146.432859911
AllCCS[M+NH4]+154.132859911
AllCCS[M+Na]+155.232859911
AllCCS[M-H]-156.432859911
AllCCS[M+Na-2H]-155.932859911
AllCCS[M+HCOO]-155.532859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-AcetylaminofluoreneCC(O)=NC1=CC=C2C(CC3=CC=CC=C23)=C13376.3Standard polar33892256
2-AcetylaminofluoreneCC(O)=NC1=CC=C2C(CC3=CC=CC=C23)=C12232.1Standard non polar33892256
2-AcetylaminofluoreneCC(O)=NC1=CC=C2C(CC3=CC=CC=C23)=C12260.4Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-Acetylaminofluorene GC-MS (Non-derivatized) - 70eV, Positivesplash10-003r-1900000000-69b11f4ab943eb3e6c0f2021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Acetylaminofluorene GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Acetylaminofluorene GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Acetylaminofluorene GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Acetylaminofluorene 35V, Positive-QTOFsplash10-0ce9-0920000000-7cf06df2ce8e1945052d2021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Acetylaminofluorene 10V, Positive-QTOFsplash10-00e9-0690000000-4ba7baa6dc82537dd2872016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Acetylaminofluorene 20V, Positive-QTOFsplash10-001i-0920000000-628017150c07ad09f0592016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Acetylaminofluorene 40V, Positive-QTOFsplash10-0gb9-0900000000-5ec35f7af47e1736bc502016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Acetylaminofluorene 10V, Negative-QTOFsplash10-00di-0190000000-d4ef18fc5ac2a596294a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Acetylaminofluorene 20V, Negative-QTOFsplash10-0089-2950000000-7cab991e12aa75eccac92016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Acetylaminofluorene 40V, Negative-QTOFsplash10-000x-9800000000-92b024d4fe08437a9bef2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Acetylaminofluorene 10V, Positive-QTOFsplash10-00di-0190000000-4606d83bb38f720172562021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Acetylaminofluorene 20V, Positive-QTOFsplash10-001i-0920000000-5f1ad94baaaed98b21462021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Acetylaminofluorene 40V, Positive-QTOFsplash10-00di-0690000000-05023ee733afdc1717122021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Acetylaminofluorene 10V, Negative-QTOFsplash10-001i-0930000000-44451e6d5ab17e2ac9502021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Acetylaminofluorene 20V, Negative-QTOFsplash10-00di-0390000000-8b6b08c00e00e31d5cd62021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Acetylaminofluorene 40V, Negative-QTOFsplash10-004i-0910000000-c8c7475ad6b2f714fa2a2021-10-12Wishart 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 ID5686
KEGG Compound IDC02778
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia Link2-Acetylaminofluorene
METLIN IDNot Available
PubChem Compound5897
PDB IDNot Available
ChEBI ID17356
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 ]