Showing Compound Acrimarine N (FDB020607)

Record Information

Version

1.0

Creation date

2010-04-08 22:15:08 UTC

Update date

2019-11-26 03:19:11 UTC

Primary ID

FDB020607

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Acrimarine N

Description

Acrimarine N 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. Acrimarine N has been detected, but not quantified in, citrus. This could make acrimarine N a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Acrimarine N.

CAS Number

Not Available

Structure

MOL SDF PDB SMILES InChI

Synonyms

Predicted Properties

Property	Value	Source
Water Solubility	0.0019 g/L	ALOGPS
logP	4.58	ALOGPS
logP	5.8	ChemAxon
logS	-5.5	ALOGPS
pKa (Strongest Acidic)	9.79	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	103.76 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	156.17 m³·mol⁻¹	ChemAxon
Polarizability	59.53 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Chemical Formula

C32H31NO8

IUPAC name

1-hydroxy-3,5,6-trimethoxy-2-[1-(7-methoxy-2-oxo-2H-chromen-6-yl)-3-methylbut-2-en-1-yl]-10-methyl-9,10-dihydroacridin-9-one

InChI Identifier

InChI=1S/C32H31NO8/c1-16(2)12-20(19-13-17-8-11-26(34)41-23(17)15-24(19)38-5)27-25(39-6)14-21-28(31(27)36)30(35)18-9-10-22(37-4)32(40-7)29(18)33(21)3/h8-15,20,36H,1-7H3

InChI Key

DRQKNTLMXYUGTO-UHFFFAOYSA-N

Isomeric SMILES

COC1=C(OC)C2=C(C=C1)C(=O)C1=C(O)C(C(C=C(C)C)C3=C(OC)C=C4OC(=O)C=CC4=C3)=C(OC)C=C1N2C

Average Molecular Weight

557.5904

Monoisotopic Molecular Weight

557.204966973

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
Coumarin
Dihydroquinolone
Benzopyran
Dihydroquinoline
1-benzopyran
Anisole
1-hydroxy-4-unsubstituted benzenoid
Alkyl aryl ether
Pyranone
Pyran
Pyridine
Benzenoid
Heteroaromatic compound
Vinylogous amide
Vinylogous acid
Lactone
Azacycle
Oxacycle
Ether
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

Biological location:

Subcellular:

Source:

Food

Biological:

Plant

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 68.93%; H 5.60%; N 2.51%; O 22.95%	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	Acrimarine N, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-002f-1001090000-dada08bcb2e6cf1d9871	Spectrum
Predicted GC-MS	Acrimarine N, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0ir0-3020269000-a49d860763cbd4776a10	Spectrum
Predicted GC-MS	Acrimarine N, "Acrimarine N,1TMS,#1" TMS, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Acrimarine N, TBDMS_1_1, 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	splash10-0a4i-0000090000-2801bb903a690056706c	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a6u-1000090000-ffe52249678a0151ddb0	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-01tc-1011190000-6f7e00bfda1de9b51885	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0000090000-89aba0fd4a3663f2180a	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-08i0-0113090000-32c944b03112d8bac87c	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-003r-1321910000-eddedab0fdf0f3d852d2	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0014090000-f4fe0868fa48ceab89c0	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0ce9-0009070000-01e12603520e03235c96	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-01t9-0894120000-f6974a0bd1d48ded0ebb	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a6r-0601090000-8864d7f0e536749a5d66	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-069r-0213090000-bd2ea4171716a4def4c9	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00c1-0509450000-5d6770186499e2d4f293	2021-09-22	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

Not Available

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

Not Available

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB40791

CRC / DFC (Dictionary of Food Compounds) ID

LDK68-H:MVM23-H

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 Acrimarine N (FDB020607)

Structure for FDB020607 (Acrimarine N)