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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:35:40 UTC
Update Date2022-03-07 02:52:28 UTC
HMDB IDHMDB0030244
Secondary Accession Numbers
  • HMDB30244
Metabolite Identification
Common NameGraveolinine
DescriptionGraveolinine belongs to the class of organic compounds known as quinolines and derivatives. Quinolines and derivatives are compounds containing a quinoline moiety, which consists of a benzene ring fused to a pyrimidine ring to form benzo[b]azabenzene. Based on a literature review a small amount of articles have been published on Graveolinine.
Structure
Data?1563861958
Synonyms
ValueSource
2-(1,3-Benzodioxol-5-yl)-4-methoxyquinoline, 9ciHMDB
Chemical FormulaC17H13NO3
Average Molecular Weight279.29
Monoisotopic Molecular Weight279.089543287
IUPAC Name2-(2H-1,3-benzodioxol-5-yl)-4-methoxyquinoline
Traditional Name2-(2H-1,3-benzodioxol-5-yl)-4-methoxyquinoline
CAS Registry Number4179-37-7
SMILES
COC1=CC(=NC2=CC=CC=C12)C1=CC2=C(OCO2)C=C1
InChI Identifier
InChI=1S/C17H13NO3/c1-19-16-9-14(18-13-5-3-2-4-12(13)16)11-6-7-15-17(8-11)21-10-20-15/h2-9H,10H2,1H3
InChI KeyQGCORDIPOBZNKC-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as quinolines and derivatives. Quinolines and derivatives are compounds containing a quinoline moiety, which consists of a benzene ring fused to a pyrimidine ring to form benzo[b]azabenzene.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassQuinolines and derivatives
Sub ClassNot Available
Direct ParentQuinolines and derivatives
Alternative Parents
Substituents
  • Quinoline
  • Benzodioxole
  • Alkyl aryl ether
  • Pyridine
  • Benzenoid
  • Heteroaromatic compound
  • Azacycle
  • Acetal
  • Ether
  • Oxacycle
  • Hydrocarbon derivative
  • Organopnictogen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point116 - 117 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.07 g/LALOGPS
logP3.75ALOGPS
logP3.63ChemAxon
logS-3.6ALOGPS
pKa (Strongest Basic)5.28ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area40.58 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity76.97 m³·mol⁻¹ChemAxon
Polarizability29.88 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
DarkChem[M+H]+166.78931661259
DarkChem[M-H]-169.65431661259
DeepCCS[M-2H]-197.35930932474
DeepCCS[M+Na]+172.92330932474
AllCCS[M+H]+164.332859911
AllCCS[M+H-H2O]+160.432859911
AllCCS[M+NH4]+168.032859911
AllCCS[M+Na]+169.032859911
AllCCS[M-H]-168.132859911
AllCCS[M+Na-2H]-167.132859911
AllCCS[M+HCOO]-166.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
GraveolinineCOC1=CC(=NC2=CC=CC=C12)C1=CC2=C(OCO2)C=C13556.8Standard polar33892256
GraveolinineCOC1=CC(=NC2=CC=CC=C12)C1=CC2=C(OCO2)C=C12445.3Standard non polar33892256
GraveolinineCOC1=CC(=NC2=CC=CC=C12)C1=CC2=C(OCO2)C=C12753.8Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Graveolinine GC-MS (Non-derivatized) - 70eV, Positivesplash10-0ufs-1290000000-b113f1b6a69ab2e7d8872017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Graveolinine 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 - Graveolinine 10V, Positive-QTOFsplash10-001i-0090000000-6c385354ad3730e242582016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Graveolinine 20V, Positive-QTOFsplash10-001i-0090000000-a0352615834c35280e0c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Graveolinine 40V, Positive-QTOFsplash10-0uk9-0290000000-2311f505f555f3de16da2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Graveolinine 10V, Negative-QTOFsplash10-004i-0090000000-6cb98055da8d195d6e662016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Graveolinine 20V, Negative-QTOFsplash10-004i-0090000000-001619f90df1f4626c402016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Graveolinine 40V, Negative-QTOFsplash10-03dr-0090000000-e3325db161eba10fde1d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Graveolinine 10V, Positive-QTOFsplash10-001i-0090000000-830673202d5e6529626e2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Graveolinine 20V, Positive-QTOFsplash10-001i-0090000000-830673202d5e6529626e2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Graveolinine 40V, Positive-QTOFsplash10-0f89-0090000000-a280935fc9823cee0d7b2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Graveolinine 10V, Negative-QTOFsplash10-004i-0090000000-8e1bf2c742825f66dfd02021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Graveolinine 20V, Negative-QTOFsplash10-004i-0090000000-30be3b29ad879879cc602021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Graveolinine 40V, Negative-QTOFsplash10-0f6t-3090000000-5704864d32f00d2be8162021-09-23Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB002067
KNApSAcK IDC00046757
Chemspider ID9219300
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound11044132
PDB IDNot Available
ChEBI ID173977
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. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .