Hmdb loader
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 21:02:50 UTC
Update Date2021-09-26 22:51:07 UTC
HMDB IDHMDB0243820
Secondary Accession NumbersNone
Metabolite Identification
Common Name1-Aminoanthracene
Description1-Aminoanthracene, also known as 1-anthracenamine, belongs to the class of organic compounds known as anthracenes. These are organic compounds containing a system of three linearly fused benzene rings. Based on a literature review very few articles have been published on 1-Aminoanthracene. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1-aminoanthracene is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1-Aminoanthracene 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
1-AnthracenamineChEBI
1-AnthracylamineChEBI
1-AnthramineChEBI
1-AnthrylamineChEBI
alpha-AminoanthraceneChEBI
ANTHRACEN-1-ylamineChEBI
a-AminoanthraceneGenerator
Α-aminoanthraceneGenerator
1-AminoanthraceneChEBI
Chemical FormulaC14H11N
Average Molecular Weight193.2438
Monoisotopic Molecular Weight193.089149357
IUPAC Nameanthracen-1-amine
Traditional Nameaminoanthracene
CAS Registry NumberNot Available
SMILES
NC1=CC=CC2=C1C=C1C=CC=CC1=C2
InChI Identifier
InChI=1S/C14H11N/c15-14-7-3-6-12-8-10-4-1-2-5-11(10)9-13(12)14/h1-9H,15H2
InChI KeyYUENFNPLGJCNRB-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as anthracenes. These are organic compounds containing a system of three linearly fused benzene rings.
KingdomOrganic compounds
Super ClassBenzenoids
ClassAnthracenes
Sub ClassNot Available
Direct ParentAnthracenes
Alternative Parents
Substituents
  • Anthracene
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Primary amine
  • Organonitrogen compound
  • Amine
  • 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
logP3.62ALOGPS
logP3.12ChemAxon
logS-4.6ALOGPS
pKa (Strongest Basic)4.07ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area26.02 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity63.66 m³·mol⁻¹ChemAxon
Polarizability22.01 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+H]+139.84930932474
DeepCCS[M-H]-137.31230932474
DeepCCS[M-2H]-172.80730932474
DeepCCS[M+Na]+148.05330932474
AllCCS[M+H]+142.432859911
AllCCS[M+H-H2O]+138.032859911
AllCCS[M+NH4]+146.632859911
AllCCS[M+Na]+147.832859911
AllCCS[M-H]-145.732859911
AllCCS[M+Na-2H]-145.332859911
AllCCS[M+HCOO]-144.932859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1-AminoanthraceneNC1=CC=CC2=C1C=C1C=CC=CC1=C23136.3Standard polar33892256
1-AminoanthraceneNC1=CC=CC2=C1C=C1C=CC=CC1=C22070.1Standard non polar33892256
1-AminoanthraceneNC1=CC=CC2=C1C=C1C=CC=CC1=C22217.0Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
1-Aminoanthracene,1TMS,isomer #1C[Si](C)(C)NC1=CC=CC2=CC3=CC=CC=C3C=C122229.6Semi standard non polar33892256
1-Aminoanthracene,1TMS,isomer #1C[Si](C)(C)NC1=CC=CC2=CC3=CC=CC=C3C=C122180.7Standard non polar33892256
1-Aminoanthracene,1TMS,isomer #1C[Si](C)(C)NC1=CC=CC2=CC3=CC=CC=C3C=C122669.5Standard polar33892256
1-Aminoanthracene,2TMS,isomer #1C[Si](C)(C)N(C1=CC=CC2=CC3=CC=CC=C3C=C12)[Si](C)(C)C2245.0Semi standard non polar33892256
1-Aminoanthracene,2TMS,isomer #1C[Si](C)(C)N(C1=CC=CC2=CC3=CC=CC=C3C=C12)[Si](C)(C)C2261.2Standard non polar33892256
1-Aminoanthracene,2TMS,isomer #1C[Si](C)(C)N(C1=CC=CC2=CC3=CC=CC=C3C=C12)[Si](C)(C)C2539.7Standard polar33892256
1-Aminoanthracene,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC1=CC=CC2=CC3=CC=CC=C3C=C122430.1Semi standard non polar33892256
1-Aminoanthracene,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC1=CC=CC2=CC3=CC=CC=C3C=C122385.6Standard non polar33892256
1-Aminoanthracene,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC1=CC=CC2=CC3=CC=CC=C3C=C122788.5Standard polar33892256
1-Aminoanthracene,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C1=CC=CC2=CC3=CC=CC=C3C=C12)[Si](C)(C)C(C)(C)C2634.4Semi standard non polar33892256
1-Aminoanthracene,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C1=CC=CC2=CC3=CC=CC=C3C=C12)[Si](C)(C)C(C)(C)C2673.1Standard non polar33892256
1-Aminoanthracene,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C1=CC=CC2=CC3=CC=CC=C3C=C12)[Si](C)(C)C(C)(C)C2704.5Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 1-Aminoanthracene GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-0900000000-b59cb6d5ed965591cb5b2017-08-28Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Aminoanthracene 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 - 1-Aminoanthracene 10V, Positive-QTOFsplash10-0006-0900000000-aeefc72efa8eaa1910532017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Aminoanthracene 20V, Positive-QTOFsplash10-0006-0900000000-78e52687f4746efb0e6a2017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Aminoanthracene 40V, Positive-QTOFsplash10-016u-1900000000-75c15cd561885f5a58772017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Aminoanthracene 10V, Negative-QTOFsplash10-0006-0900000000-5ea6e42df458e91cac582017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Aminoanthracene 20V, Negative-QTOFsplash10-0006-0900000000-6151c9a99d86060704352017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Aminoanthracene 40V, Negative-QTOFsplash10-0006-0900000000-2d2e46e3ff273cb992ba2017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Aminoanthracene 10V, Positive-QTOFsplash10-0006-0900000000-92ab0c946a713dcb2ef52021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Aminoanthracene 20V, Positive-QTOFsplash10-0006-0900000000-92ab0c946a713dcb2ef52021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Aminoanthracene 40V, Positive-QTOFsplash10-00kf-0900000000-f9e0f68d1050b3ba0ffb2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Aminoanthracene 10V, Negative-QTOFsplash10-0006-0900000000-915f4b01f18808556cd52021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Aminoanthracene 20V, Negative-QTOFsplash10-0006-0900000000-915f4b01f18808556cd52021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Aminoanthracene 40V, Negative-QTOFsplash10-0006-0900000000-ee43062c217a876e95c32021-10-12Wishart 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 IDDB01976
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID11392
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound11885
PDB IDNot Available
ChEBI ID40678
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 ]