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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:35:49 UTC
Update Date2022-03-07 02:52:29 UTC
HMDB IDHMDB0030270
Secondary Accession Numbers
  • HMDB30270
Metabolite Identification
Common NameAnomurine
DescriptionAnomurine belongs to the class of organic compounds known as benzylisoquinolines. These are organic compounds containing an isoquinoline to which a benzyl group is attached. Based on a literature review very few articles have been published on Anomurine.
Structure
Data?1563861962
Synonyms
ValueSource
1,2,3,4-Tetrahydro-5,6,7-trimethoxy-1-[(4-methoxyphenyl)methyl]isoquinoline, 9ciHMDB
Chemical FormulaC20H25NO4
Average Molecular Weight343.4168
Monoisotopic Molecular Weight343.178358293
IUPAC Name5,6,7-trimethoxy-1-[(4-methoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline
Traditional Name5,6,7-trimethoxy-1-[(4-methoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline
CAS Registry Number78478-27-0
SMILES
COC1=CC=C(CC2NCCC3=C(OC)C(OC)=C(OC)C=C23)C=C1
InChI Identifier
InChI=1S/C20H25NO4/c1-22-14-7-5-13(6-8-14)11-17-16-12-18(23-2)20(25-4)19(24-3)15(16)9-10-21-17/h5-8,12,17,21H,9-11H2,1-4H3
InChI KeyCMQSBRRTRZPLHE-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzylisoquinolines. These are organic compounds containing an isoquinoline to which a benzyl group is attached.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassIsoquinolines and derivatives
Sub ClassBenzylisoquinolines
Direct ParentBenzylisoquinolines
Alternative Parents
Substituents
  • Benzylisoquinoline
  • Tetrahydroisoquinoline
  • Phenoxy compound
  • Anisole
  • Phenol ether
  • Methoxybenzene
  • Alkyl aryl ether
  • Aralkylamine
  • Monocyclic benzene moiety
  • Benzenoid
  • Secondary aliphatic amine
  • Ether
  • Azacycle
  • Secondary amine
  • Amine
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organopnictogen compound
  • Organonitrogen compound
  • Organooxygen compound
  • Organic oxygen 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 Solubility75.99 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.019 g/LALOGPS
logP2.99ALOGPS
logP3.01ChemAxon
logS-4.3ALOGPS
pKa (Strongest Basic)9.16ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area48.95 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity97.51 m³·mol⁻¹ChemAxon
Polarizability38.2 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+181.67431661259
DarkChem[M-H]-183.54131661259
DeepCCS[M-2H]-214.32630932474
DeepCCS[M+Na]+190.50530932474
AllCCS[M+H]+184.732859911
AllCCS[M+H-H2O]+181.632859911
AllCCS[M+NH4]+187.732859911
AllCCS[M+Na]+188.532859911
AllCCS[M-H]-189.732859911
AllCCS[M+Na-2H]-189.832859911
AllCCS[M+HCOO]-190.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
AnomurineCOC1=CC=C(CC2NCCC3=C(OC)C(OC)=C(OC)C=C23)C=C13714.6Standard polar33892256
AnomurineCOC1=CC=C(CC2NCCC3=C(OC)C(OC)=C(OC)C=C23)C=C12747.0Standard non polar33892256
AnomurineCOC1=CC=C(CC2NCCC3=C(OC)C(OC)=C(OC)C=C23)C=C12759.1Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Anomurine,1TMS,isomer #1COC1=CC=C(CC2C3=CC(OC)=C(OC)C(OC)=C3CCN2[Si](C)(C)C)C=C12784.5Semi standard non polar33892256
Anomurine,1TMS,isomer #1COC1=CC=C(CC2C3=CC(OC)=C(OC)C(OC)=C3CCN2[Si](C)(C)C)C=C12819.1Standard non polar33892256
Anomurine,1TBDMS,isomer #1COC1=CC=C(CC2C3=CC(OC)=C(OC)C(OC)=C3CCN2[Si](C)(C)C(C)(C)C)C=C13033.4Semi standard non polar33892256
Anomurine,1TBDMS,isomer #1COC1=CC=C(CC2C3=CC(OC)=C(OC)C(OC)=C3CCN2[Si](C)(C)C(C)(C)C)C=C12987.9Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Anomurine GC-MS (Non-derivatized) - 70eV, Positivesplash10-00di-0895000000-136e2644ca82a98942382017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Anomurine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Anomurine 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 - Anomurine 10V, Positive-QTOFsplash10-0006-0009000000-9bae7ea3e4375132926e2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Anomurine 20V, Positive-QTOFsplash10-01vo-0669000000-6db2ed0b82fd74e85eb42015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Anomurine 40V, Positive-QTOFsplash10-0a5l-0950000000-feca7fe187cabe3561242015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Anomurine 10V, Negative-QTOFsplash10-0006-0009000000-15d00f4264564f5bf3592015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Anomurine 20V, Negative-QTOFsplash10-002f-0019000000-d8ddef0135e27882c0332015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Anomurine 40V, Negative-QTOFsplash10-0uld-1190000000-2a0bef587c83f83ff7aa2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Anomurine 10V, Negative-QTOFsplash10-0006-0009000000-5a516184c230fa2e7a582021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Anomurine 20V, Negative-QTOFsplash10-0006-0049000000-6c1dec2f50f28c7605502021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Anomurine 40V, Negative-QTOFsplash10-0006-0196000000-d43ad39675720536faa52021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Anomurine 10V, Positive-QTOFsplash10-0006-0009000000-d805c0618b333d81d5102021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Anomurine 20V, Positive-QTOFsplash10-0006-0019000000-4498cc26f5293b4aa5352021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Anomurine 40V, Positive-QTOFsplash10-01vk-0391000000-14e4c8e126e2284ee5912021-09-24Wishart 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 IDFDB002101
KNApSAcK IDC00052470
Chemspider ID138367
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound157218
PDB IDNot Available
ChEBI ID219219
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1818561
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.. .