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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 08:07:14 UTC
Update Date2021-09-26 23:02:42 UTC
HMDB IDHMDB0250962
Secondary Accession NumbersNone
Metabolite Identification
Common Name9H-Fluorene-9-carboxamide, 9-(3-aminopropyl)-
Description9-(3-aminopropyl)-9H-fluorene-9-carboximidic acid 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 very few articles have been published on 9-(3-aminopropyl)-9H-fluorene-9-carboximidic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). 9h-fluorene-9-carboxamide, 9-(3-aminopropyl)- is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 9H-Fluorene-9-carboxamide, 9-(3-aminopropyl)- 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
9-(3-Aminopropyl)-9H-fluorene-9-carboximidateGenerator
9(3-Aminopropyl)-9H-fluorene-9-carboxamideMeSH
Desisopropyl indecainideMeSH
Chemical FormulaC17H18N2O
Average Molecular Weight266.344
Monoisotopic Molecular Weight266.141913208
IUPAC Name9-(3-aminopropyl)-9H-fluorene-9-carboxamide
Traditional Name9-(3-aminopropyl)fluorene-9-carboxamide
CAS Registry NumberNot Available
SMILES
NCCCC1(C(N)=O)C2=CC=CC=C2C2=CC=CC=C12
InChI Identifier
InChI=1S/C17H18N2O/c18-11-5-10-17(16(19)20)14-8-3-1-6-12(14)13-7-2-4-9-15(13)17/h1-4,6-9H,5,10-11,18H2,(H2,19,20)
InChI KeyNZMHPKUOEWBREH-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
  • Delta amino acid or derivatives
  • Fluorene
  • Aralkylamine
  • Fatty amide
  • Fatty acyl
  • Amino acid or derivatives
  • Carboxamide group
  • Primary carboxylic acid amide
  • Carboxylic acid derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Primary aliphatic amine
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Amine
  • Organic oxygen compound
  • Carbonyl group
  • Organic nitrogen compound
  • Primary amine
  • Aromatic homopolycyclic compound
Molecular FrameworkAromatic homopolycyclic compounds
External DescriptorsNot Available
Ontology
Not 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 Spectral PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP10(1.8) g/LALOGPS
logP10(2.06) g/LChemAxon
logS10(-4.4) g/LALOGPS
pKa (Strongest Acidic)16.41ChemAxon
pKa (Strongest Basic)9.9ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area69.11 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity80.1 m³·mol⁻¹ChemAxon
Polarizability29.48 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Spectral Properties

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
9H-Fluorene-9-carboxamide, 9-(3-aminopropyl)-NCCCC1(C(N)=O)C2=CC=CC=C2C2=CC=CC=C123705.9Standard polarLange, M. and Fedorova, M. (2020) Evaluation of lipid quantification accuracy using HILIC and RPLC MS on the example of NIST SRM 1950 metabolites in human plasma. Anal. Bioanal. Chem. 412(15), 3573-3584.
9H-Fluorene-9-carboxamide, 9-(3-aminopropyl)-NCCCC1(C(N)=O)C2=CC=CC=C2C2=CC=CC=C122714.5Standard non polarLange, M. and Fedorova, M. (2020) Evaluation of lipid quantification accuracy using HILIC and RPLC MS on the example of NIST SRM 1950 metabolites in human plasma. Anal. Bioanal. Chem. 412(15), 3573-3584.
9H-Fluorene-9-carboxamide, 9-(3-aminopropyl)-NCCCC1(C(N)=O)C2=CC=CC=C2C2=CC=CC=C122505.1Semi standard non polarLange, M. and Fedorova, M. (2020) Evaluation of lipid quantification accuracy using HILIC and RPLC MS on the example of NIST SRM 1950 metabolites in human plasma. Anal. Bioanal. Chem. 412(15), 3573-3584.
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 9H-Fluorene-9-carboxamide, 9-(3-aminopropyl)- GC-MS (Non-derivatized) - 70eV, Positivesplash10-001i-9150000000-18c2c359b65e9048463a2021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 9H-Fluorene-9-carboxamide, 9-(3-aminopropyl)- 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 - 9H-Fluorene-9-carboxamide, 9-(3-aminopropyl)- 10V, Positive-QTOFsplash10-0gb9-0090000000-6f5f4cbb8b87776476932021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 9H-Fluorene-9-carboxamide, 9-(3-aminopropyl)- 20V, Positive-QTOFsplash10-0a4i-0090000000-5bbdbd928f0838a3fcd62021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 9H-Fluorene-9-carboxamide, 9-(3-aminopropyl)- 40V, Positive-QTOFsplash10-004l-1920000000-8a4112f33b4b31d022732021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 9H-Fluorene-9-carboxamide, 9-(3-aminopropyl)- 10V, Negative-QTOFsplash10-014i-0090000000-bc0dede1563041c6d7b62021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 9H-Fluorene-9-carboxamide, 9-(3-aminopropyl)- 20V, Negative-QTOFsplash10-0ab9-0090000000-f183b29a5050491d82de2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 9H-Fluorene-9-carboxamide, 9-(3-aminopropyl)- 40V, Negative-QTOFsplash10-00mo-1900000000-566f9dd2c8fa3b2969ed2021-10-12Wishart 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 ID113215
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 ]