Showing Compound Grandisine III (FDB020482)

Record Information

Version

1.0

Creation date

2010-04-08 22:15:03 UTC

Update date

2019-11-26 03:18:59 UTC

Primary ID

FDB020482

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Grandisine III

Description

Grandisine III belongs to the class of organic compounds known as acridones. These are acridines containing a ketone group attached to the C9 carbon atom of the acridine moiety. Grandisine III has been detected, but not quantified in, citrus. This could make grandisine III a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Grandisine III.

CAS Number

Not Available

Structure

MOL SDF PDB SMILES InChI

Synonyms

Predicted Properties

Property	Value	Source
Water Solubility	0.78 g/L	ALOGPS
logP	2.25	ALOGPS
logP	2.7	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	7.94	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	90.23 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	76.36 m³·mol⁻¹	ChemAxon
Polarizability	28.26 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C15H13NO5

IUPAC name

1,3,6-trihydroxy-5-methoxy-10-methyl-9,10-dihydroacridin-9-one

InChI Identifier

InChI=1S/C15H13NO5/c1-16-9-5-7(17)6-11(19)12(9)14(20)8-3-4-10(18)15(21-2)13(8)16/h3-6,17-19H,1-2H3

InChI Key

QNXGBYOUHGRJCI-UHFFFAOYSA-N

Isomeric SMILES

COC1=C(O)C=CC2=C1N(C)C1=C(C(O)=CC(O)=C1)C2=O

Average Molecular Weight

287.2674

Monoisotopic Molecular Weight

287.079372531

Classification

Description

Belongs to the class of organic compounds known as acridones. These are acridines containing a ketone group attached to the C9 carbon atom of the acridine moiety.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Quinolines and derivatives

Sub Class

Benzoquinolines

Direct Parent

Acridones

Alternative Parents

Substituents

Acridone
Dihydroquinolone
Dihydroquinoline
Anisole
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Pyridine
Benzenoid
Vinylogous amide
Vinylogous acid
Heteroaromatic compound
Polyol
Ether
Azacycle
Organic oxygen compound
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic 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

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 62.72%; H 4.56%; N 4.88%; O 27.85%	DFC
Melting Point	Not Available
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	Grandisine III, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0abl-0290000000-267d69d039a49a9a0c66	Spectrum
Predicted GC-MS	Grandisine III, 3 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0080-1012900000-67dc2acd4c46653b8c96	Spectrum
Predicted GC-MS	Grandisine III, 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-0090000000-118145fb55879bf4c664	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-0090000000-474b7160a5a09dd07464	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-024l-0190000000-4c5ccddf07f1a90e2cdc	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0090000000-99e9e57575174ed4c56a	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-0090000000-745b178d7bb2355c3699	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-01r6-1290000000-11dbcf82e2cb6d389336	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0090000000-653c66c5e9bde424725f	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-0090000000-653c66c5e9bde424725f	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-01ox-0390000000-10aa798811d92f00f89c	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0090000000-b223092e1b230e39e4b1	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-0090000000-011c1b9c95f7b92a9e25	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-03kc-0090000000-c7fb12e1015a5ec2d954	2021-09-25	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

4592122

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

5494824

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB40683

CRC / DFC (Dictionary of Food Compounds) ID

BBN23-L:MST32-X

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

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

Showing Compound Grandisine III (FDB020482)

Structure for FDB020482 (Grandisine III)