Showing Compound Clitocine (FDB011837)

Record Information

Version

1.0

Creation date

2010-04-08 22:09:51 UTC

Update date

2019-11-26 03:05:32 UTC

Primary ID

FDB011837

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Clitocine

Description

Clitocine belongs to the class of organic compounds known as glycosylamines. Glycosylamines are compounds consisting of an amine with a beta-N-glycosidic bond to a carbohydrate, thus forming a cyclic hemiaminal ether bond (alpha-amino ether). Clitocine has been detected, but not quantified in, a few different foods, such as common mushrooms (Agaricus bisporus), mushrooms, and oyster mushrooms (Pleurotus ostreatus). This could make clitocine a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Clitocine.

CAS Number

105798-74-1

Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

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Synonym	Source
6-amino-5-nitro-4-(ribofuranosylamino)Pyrimidine	HMDB, MeSH
6-Amino-5-nitro-4-(ribofuranosylamino)pyrimidine	biospider
6-amino-5-nitro-4-imino-b-D-Ribofuranosylpyrimidine	HMDB
6-Amino-5-nitro-4-imino-b-D-ribofuranosylpyrimidine	db_source
Clitocine	MeSH
N-(6-amino-5-nitro-4-Pyrimidinyl)-b-D-ribofuranosylamine, 9ci	HMDB
N-(6-Amino-5-nitro-4-pyrimidinyl)-b-D-ribofuranosylamine, 9CI	db_source

Showing 1 to 7 of 7 entries

Predicted Properties

Property	Value	Source
Water Solubility	6.01 g/L	ALOGPS
logP	-1.4	ALOGPS
logP	-0.66	ChemAxon
logS	-1.7	ALOGPS
pKa (Strongest Acidic)	7.83	ChemAxon
pKa (Strongest Basic)	3.56	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	179.57 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	67.27 m³·mol⁻¹	ChemAxon
Polarizability	25.11 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

C9H13N5O6

IUPAC name

2-[(6-amino-5-nitropyrimidin-4-yl)amino]-5-(hydroxymethyl)oxolane-3,4-diol

InChI Identifier

InChI=1S/C9H13N5O6/c10-7-4(14(18)19)8(12-2-11-7)13-9-6(17)5(16)3(1-15)20-9/h2-3,5-6,9,15-17H,1H2,(H3,10,11,12,13)

InChI Key

OHEMBWZZEKCBAS-UHFFFAOYSA-N

Isomeric SMILES

NC1=C(C(NC2OC(CO)C(O)C2O)=NC=N1)N(=O)=O

Average Molecular Weight

287.2294

Monoisotopic Molecular Weight

287.086583173

Classification

Description

Belongs to the class of organic compounds known as glycosylamines. Glycosylamines are compounds consisting of an amine with a beta-N-glycosidic bond to a carbohydrate, thus forming a cyclic hemiaminal ether bond (alpha-amino ether).

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Glycosylamines

Alternative Parents

Substituents

N-glycosyl compound
Pentose monosaccharide
Nitroaromatic compound
Aminopyrimidine
Secondary aliphatic/aromatic amine
Monosaccharide
Pyrimidine
Imidolactam
Heteroaromatic compound
Tetrahydrofuran
C-nitro compound
Organic nitro compound
Secondary alcohol
Organic oxoazanium
Oxacycle
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Secondary amine
Propargyl-type 1,3-dipolar organic compound
Allyl-type 1,3-dipolar organic compound
Primary alcohol
Amine
Organonitrogen compound
Primary amine
Organic nitrogen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organic zwitterion
Alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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:

Pharmaceutical industry:

Antineoplastic agent:

Antitumor

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 37.63%; H 4.56%; N 24.38%; O 33.42%	DFC
Melting Point	Mp 228-230°	DFC
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	Clitocine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-05i3-8490000000-02459086487f33341fdb	Spectrum
Predicted GC-MS	Clitocine, 3 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0fe0-4231900000-af0d28d1386e8ebba7bd	Spectrum
Predicted GC-MS	Clitocine, 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	splash10-000i-0190000000-72750cad8359059875c8	2016-08-02	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03fr-1190000000-e214e7f9cfa155843bcf	2016-08-02	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-01ow-9400000000-ccf0a045b43e241f5426	2016-08-02	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0090000000-964ddbc3c7c9ea5eb53f	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-6690000000-7af2e14540c823037d86	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-9710000000-8109304d262725a67df1	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000j-0790000000-58ab8cc9a228f5be2022	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-01bi-1940000000-12b533772aec12a56d11	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-05fs-6900000000-e6273595c3c504da9acb	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-0900000000-4de9ca2f4e7c9a2592e0	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-0910000000-115845030f6e33c7d34b	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-05fr-1900000000-5e246039477670813ae4	2021-09-22	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

9819660

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

11644921

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB33718

CRC / DFC (Dictionary of Food Compounds) ID

GZV93-J:GZV93-J

EAFUS ID

Not Available

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

Not Available

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

Common mushroom	Expected but not quantified	Not Available	DFC CODES
Oyster mushroom	Expected but not quantified	Not Available	DFC CODES

Showing 1 to 2 of 2 entries

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

Showing Compound Clitocine (FDB011837)

Structure for FDB011837 (Clitocine)