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(-)-Thebaine

By Reverse transcriptase July 21, 2017

Common Name

(-)-Thebaine Description

(-)-Thebaine is a minor constituent of opium(-)-Thebaine belongs to the family of Alkaloids and Derivatives. These are naturally occurring chemical compounds that contain mostly basic nitrogen atoms. This group also includes some related compounds with neutral and even weakly acidic properties. Also some synthetic compounds of similar structure are attributed to alkaloids. In addition to carbon, hydrogen and nitrogen, alkaloids may also contain oxygen, slifur and more rarely other elements such as chlorine, bromine, and phosphorus[1]. (Reference: [1]Alkaloid: http://en.wikipedia.org/wiki/Alkaloid). Structure

MOLSDF3D-SDFPDBSMILESInChI View 3D Structure

Structure for HMDB29378 ((-)-Thebaine)

Synonyms

Not Available Chemical Formlia

C₁₉H₂₁NO₃ Average Molecliar Weight

311.3749 Monoisotopic Molecliar Weight

311.152143543 IUPAC Name

10,14-dimethoxy-4-methyl-12-oxa-4-azapentacyclo[9.6.1.0¹,¹³.0⁵,¹⁷.0⁷,¹⁸]octadeca-7(18),8,10,14,16-pentaene Traditional Name

10,14-dimethoxy-4-methyl-12-oxa-4-azapentacyclo[9.6.1.0¹,¹³.0⁵,¹⁷.0⁷,¹⁸]octadeca-7(18),8,10,14,16-pentaene CAS Registry Number

Not Available SMILES

COC1=CC=C2C3CC4=C5C(OC1C25CCN3C)=C(OC)C=C4

InChI Identifier

InChI=1S/C19H21NO3/c1-20-9-8-19-12-5-7-15(22-3)18(19)23-17-14(21-2)6-4-11(16(17)19)10-13(12)20/h4-7,13,18H,8-10H2,1-3H3

InChI Key

FQXXSQDCDRQNQE-UHFFFAOYSA-N Chemical Taxonomy Description

This compound belongs to the class of chemical entities known as morphinans. These are polycyclic compounds with a four-ring skeleton with three condensed six-member rings forming a partially hydrogenated phenanthrene moiety, one of which is aromatic while the two others are alicyclic. Kingdom

Chemical entities Super Class

Organic compounds Class

Alkaloids and derivatives Sub Class

Morphinans Direct Parent

Morphinans Alternative Parents

Phenanthrenes and derivatives

Tetralins

Coumarans

Anisoles

Aralkylamines

Alkyl aryl ethers

Piperidines

Trialkylamines

Oxacyclic compounds

Azacyclic compounds

Organopnictogen compounds

Hydrocarbon derivatives

Substituents

Morphinan

Phenanthrene

Tetralin

Coumaran

Anisole

Alkyl aryl ether

Aralkylamine

Piperidine

Benzenoid

Tertiary amine

Tertiary aliphatic amine

Azacycle

Oxacycle

Ether

Organoheterocyclic compound

Organopnictogen compound

Organic oxygen compound

Organooxygen compound

Organonitrogen compound

Organic nitrogen compound

Hydrocarbon derivative

Amine

Aromatic heteropolycyclic compound

Molecliar Framework

Aromatic heteropolycyclic compounds External Descriptors

Not Available Ontology Status

Expected but not Quantified Origin

Endogenous

Food

Biofunction

Not Available Application

Nutrient

Cellliar locations

Membrane

Physical Properties State

Not Available Experimental Properties

Property Value Reference Melting Point192.5 °CNot Available Boiling PointNot AvailableNot Available Water SolubilityNot AvailableNot Available LogPNot AvailableNot Available

Predicted Properties

Property Value Source Water Solubility0.7 mg/mLALOGPS logP2.68ALOGPS logP1.53ChemAxon logS-2.6ALOGPS pKa (Strongest Basic)8.38ChemAxon Physiological Charge1ChemAxon Hydrogen Acceptor Count4ChemAxon Hydrogen Donor Count0ChemAxon Polar Surface Area30.93 Å²ChemAxon Rotatable Bond Count2ChemAxon Refractivity90.66 m³·mol^-1ChemAxon Polarizability33.85 Å³ChemAxon Number of Rings5ChemAxon Bioavailability1ChemAxon Rlie of FiveYesChemAxon Ghose FilterYesChemAxon Vebers RlieYesChemAxon MDDR-like RlieYesChemAxon

Spectra Spectra

Spectrum Type Description Splash Key LC-MS/MS

LC-MS/MS Spectrum – LC-ESI-QTOF , positivesplash10-0bt9-8095000000-65e3965b2bd1c1efef99View in MoNA LC-MS/MS

LC-MS/MS Spectrum – LC-ESI-QTOF , positivesplash10-0a4i-6091000000-ffa57ed65751978e70f6View in MoNA LC-MS/MS

LC-MS/MS Spectrum – LC-ESI-QTOF , positivesplash10-0a4i-4190000000-cce3eceb7d285ca59050View in MoNA LC-MS/MS

LC-MS/MS Spectrum – LC-ESI-QTOF , positivesplash10-0a4i-7290000000-2c44d64ff75d058c2ac8View in MoNA Predicted LC-MS/MS

Predicted LC-MS/MS Spectrum – 10V, Positivesplash10-03di-0019000000-39a448b3d40ec9d12e71View in MoNA Predicted LC-MS/MS

Predicted LC-MS/MS Spectrum – 20V, Positivesplash10-03di-1059000000-2e0d89d0f18a3a84253eView in MoNA Predicted LC-MS/MS

Predicted LC-MS/MS Spectrum – 40V, Positivesplash10-0ldl-3090000000-d1acc13f765f37b71b1cView in MoNA Predicted LC-MS/MS

Predicted LC-MS/MS Spectrum – 10V, Negativesplash10-03di-0009000000-c7e246f79453d627a81cView in MoNA Predicted LC-MS/MS

Predicted LC-MS/MS Spectrum – 20V, Negativesplash10-03di-1079000000-8b39f9d42c4e9db46d39View in MoNA Predicted LC-MS/MS

Predicted LC-MS/MS Spectrum – 40V, Negativesplash10-0lyc-1090000000-aea1036f1a7cc5883faeView in MoNA

Biological Properties Cellliar Locations

Membrane

Biofluid Locations

Not Available Tissue Location

Not Available Pathways

Not Available Normal Concentrations Not Available Abnormal Concentrations

Not Available Associated Disorders and Diseases Disease References

None Associated OMIM IDs

None External Links DrugBank ID

Not Available DrugBank Metabolite ID

Not Available Phenol Explorer Compound ID

Not Available Phenol Explorer Metabolite ID

Not Available FoodDB ID

FDB000454 KNApSAcK ID

Not Available Chemspider ID

361110 KEGG Compound ID

Not Available BioCyc ID

Not Available BiGG ID

Not Available Wikipedia Link

Not Available NuGOwiki Link

HMDB29378 Metagene Link

HMDB29378 METLIN ID

Not Available PubChem Compound

408120 PDB ID

Not Available ChEBI ID

Not Available

Product: EAI045

References Synthesis Reference Not Available Material Safety Data Sheet (MSDS) Not Available General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

PMID: 10928963

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