ContaminantDB: Nor-psi-tropine

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-25 23:06:19 UTC

Update Date

2016-11-09 01:18:18 UTC

Accession Number

CHEM026591

Identification

Common Name

Nor-psi-tropine

Class

Small Molecule

Description

Nor-psi-tropine is found in fruits. Nor-psi-tropine is an alkaloid from the fruit of Morus alba (white mulberry

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-alpha-H,5-alpha-H-Nortropan-3-beta-ol	HMDB
2,3-Dihydro-3-hydroxy-nortropidine	HMDB
3-beta-Nortropanol	HMDB
3-Hydroxy-nortropane	HMDB
8-Azabicyclo(3.2.1)octan-3-ol, exo- (9ci)	HMDB
8-Azabicyclo[3.2.1]octan-3-ol, 9ci	HMDB
endo-8-Azabicyclo[3.2.1]octan-3-ol	HMDB
exo-8-Azabicyclo(3.2.1)octan-3-ol	HMDB
exo-Form	HMDB
Nor-tropanol	HMDB
Nor-y-tropine	HMDB
Norpseudotropine	HMDB
Nortropin	HMDB
Nortropine	HMDB
Pseudonortropine	HMDB
Pseudotropigenine	HMDB
Tropigenin	HMDB
Tropigenine	HMDB

Chemical Formula

C₇H₁₃NO

Average Molecular Mass

127.184 g/mol

Monoisotopic Mass

127.100 g/mol

CAS Registry Number

501-33-7

IUPAC Name

8-azabicyclo[3.2.1]octan-3-ol

Traditional Name

8-azabicyclo[3.2.1]octan-3-ol

SMILES

OC1CC2CCC(C1)N2

InChI Identifier

InChI=1S/C7H13NO/c9-7-3-5-1-2-6(4-7)8-5/h5-9H,1-4H2

InChI Key

YYMCYJLIYNNOMK-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as tropane alkaloids. These are organic compounds containing the nitrogenous bicyclic alkaloid parent N-Methyl-8-azabicyclo[3.2.1]octane.

Kingdom

Organic compounds

Super Class

Alkaloids and derivatives

Class

Tropane alkaloids

Sub Class

Not Available

Direct Parent

Tropane alkaloids

Alternative Parents

Substituents

Tropane alkaloid
Piperidine
Cyclic alcohol
Pyrrolidine
Secondary alcohol
Secondary aliphatic amine
Secondary amine
Azacycle
Organoheterocyclic compound
Organopnictogen compound
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Alcohol
Hydrocarbon derivative
Amine
Organic nitrogen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	303 g/L	ALOGPS
logP	-0.06	ALOGPS
logP	-0.35	ChemAxon
logS	0.38	ALOGPS
pKa (Strongest Acidic)	15.16	ChemAxon
pKa (Strongest Basic)	10.72	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	32.26 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	35.3 m³·mol⁻¹	ChemAxon
Polarizability	14.16 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
GC-MS	GC-MS Spectrum - GC-MS (1 TMS)	splash10-001j-9400000000-2729f49fcd134c7aa5fd	Spectrum
GC-MS	GC-MS Spectrum - GC-MS (Non-derivatized)	splash10-001j-9400000000-2729f49fcd134c7aa5fd	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0159-9100000000-cc3c39e7429b64a21add	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-0089-9400000000-6e5301d34eae94b454f0	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03fr-0900000000-737db543cc351b4febe7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03fr-1900000000-4e385b616d8cacec918b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03yi-9300000000-08548012b5b1a4befbef	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0900000000-622b17d3601ede1c53d9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-0900000000-4759f5d462554080f29f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00mk-9300000000-34ce96bafe39648dab3d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-0900000000-2d0b886d38b6a8e41013	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-0900000000-4ece63ae52d4d6df914b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-01qc-9300000000-d094e3e46d7efd45590e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0900000000-5fce2f371fcc2700e0fc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-0900000000-5fce2f371fcc2700e0fc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00di-0900000000-230fc672df5e0c0982a5	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum