Showing Compound Calystegine B2 (FDB017985)

Record Information

Version

1.0

Creation date

2010-04-08 22:13:26 UTC

Update date

2019-11-26 03:15:30 UTC

Primary ID

FDB017985

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Calystegine B2

Description

Calystegine B2 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. Calystegine B2 has been detected, but not quantified in, several different foods, such as alcoholic beverages, eggplants (Solanum melongena), fruits, potatos (Solanum tuberosum), and swamp cabbages (Ipomoea aquatica). This could make calystegine B2 a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Calystegine B2.

CAS Number

127414-85-1

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
1,2,3,4-Tetrahydroxy-nor-tropane	MeSH
Calystegin b2	HMDB
Calystegin B2	biospider
Calystegine b(2)	MeSH
Calystegine b(3)	MeSH
Calystegine b(4)	MeSH
Calystegine B2	db_source
Calystegine b3	MeSH
Calystegine b4	MeSH
Nortropanoline	HMDB

Showing 1 to 10 of 10 entries

Predicted Properties

Property	Value	Source
Water Solubility	733 g/L	ALOGPS
logP	-1.8	ALOGPS
logP	-2.1	ChemAxon
logS	0.62	ALOGPS
pKa (Strongest Acidic)	12.13	ChemAxon
pKa (Strongest Basic)	8.57	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	92.95 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	39.07 m³·mol⁻¹	ChemAxon
Polarizability	16.32 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C7H13NO4

IUPAC name

8-azabicyclo[3.2.1]octane-1,2,3,4-tetrol

InChI Identifier

InChI=1S/C7H13NO4/c9-4-3-1-2-7(12,8-3)6(11)5(4)10/h3-6,8-12H,1-2H2

InChI Key

FXFBVZOJVHCEDO-UHFFFAOYSA-N

Isomeric SMILES

OC1C2CCC(O)(N2)C(O)C1O

Average Molecular Weight

175.1824

Monoisotopic Molecular Weight

175.084457909

Classification

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
Hemiaminal
Secondary alcohol
Alkanolamine
Secondary aliphatic amine
Polyol
Azacycle
Secondary amine
Organoheterocyclic compound
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Organopnictogen compound
Alcohol
Hydrocarbon derivative
Amine
Organic nitrogen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Source:

Food

Biological:

Plant

Biological location:

Subcellular:

Cytoplasm

Cell and elements:

Extracellular

Role

Industrial application:

Drug

Biological role:

Nutrient

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Not Available
Charge	Not Available
Density	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	C 47.99%; H 7.48%; N 8.00%; O 36.53%	DFC
Melting Point	Not Available
Optical Rotation	[a]D +17.1 (c, 0.41 in H2O) (synthetic)	DFC

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	Calystegine B2, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-03ei-6900000000-6ce1d3e7222d8d705e2e	Spectrum
Predicted GC-MS	Calystegine B2, 4 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-05fu-5397400000-977a2b56366d1a7a538e	Spectrum
Predicted GC-MS	Calystegine B2, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Calystegine B2, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-0900000000-33c9063fa4edeaab5d20	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a6r-0900000000-cfdfed7275818f61736b	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-001l-9400000000-88169c1bd87bef43e370	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-2900000000-d3e6db08e34ec2172cee	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-2900000000-8f3217242e6fc30b4d2a	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-06si-9300000000-489f9184798a30b8db2b	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-0900000000-bba21658ed80bcf2c628	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-3900000000-f40ca190485e067d9127	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-002b-9400000000-b820ede64b59b16feea9	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0900000000-4d7d9dc3fc84ee1a461a	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-0900000000-2a4b977b78f8924aa6d1	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9300000000-1f9ed07446cc8f8811a7	2021-09-22	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

21537476

ChEMBL ID

Not Available

KEGG Compound ID

C10851

Pubchem Compound ID

3693124

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

DB04658

HMDB ID

HMDB38594

CRC / DFC (Dictionary of Food Compounds) ID

LDJ80-A:LDJ81-B

EAFUS ID

Not Available

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

C00002283

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

Not Available

SuperScent ID

Not Available

Wikipedia ID

Not Available

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

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Food	Content Range	Average	Reference

Processing...

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Not Available

Files

MSDS

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

— Shinbo, Y., et al. 'KNApSAcK: a comprehensive species-metabolite relationship database.' Plant Metabolomics. Springer Berlin Heidelberg, 2006. 165-181.

Showing Compound Calystegine B2 (FDB017985)

Structure for FDB017985 (Calystegine B2)