Showing Compound 8-Hydroxy-3-methoxy-1-methylanthraquinone-2-carboxylic acid (FDB016091)

Record Information

Version

1.0

Creation date

2010-04-08 22:12:14 UTC

Update date

2018-05-29 01:24:38 UTC

Primary ID

FDB016091

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

8-Hydroxy-3-methoxy-1-methylanthraquinone-2-carboxylic acid

Description

8-Hydroxy-3-methoxy-1-methylanthraquinone-2-carboxylic acid belongs to the class of organic compounds known as anthracenecarboxylic acids. These are organic compounds containing a carboxylic acid group attached to an anthracene ring system. Based on a literature review a significant number of articles have been published on 8-Hydroxy-3-methoxy-1-methylanthraquinone-2-carboxylic acid.

CAS Number

176327-86-9

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
8-Hydroxy-3-methoxy-1-methyl-9,10-dioxo-9,10-dihydroanthracene-2-carboxylate	HMDB
8-Hydroxy-3-methoxy-1-methylanthraquinone-2-carboxylate	Generator
8-Hydroxy-3-methoxy-1-methylanthraquinone-2-carboxylic acid	db_source

Showing 1 to 3 of 3 entries

Predicted Properties

Property	Value	Source
Water Solubility	0.061 g/L	ALOGPS
logP	2.08	ALOGPS
logP	3.28	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	3.16	ChemAxon
pKa (Strongest Basic)	-4.4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	100.9 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	81.89 m³·mol⁻¹	ChemAxon
Polarizability	30.63 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

C17H12O6

IUPAC name

8-hydroxy-3-methoxy-1-methyl-9,10-dioxo-9,10-dihydroanthracene-2-carboxylic acid

InChI Identifier

InChI=1S/C17H12O6/c1-7-12-9(6-11(23-2)13(7)17(21)22)15(19)8-4-3-5-10(18)14(8)16(12)20/h3-6,18H,1-2H3,(H,21,22)

InChI Key

QYKOMVRHNZHDBN-UHFFFAOYSA-N

Isomeric SMILES

COC1=C(C(O)=O)C(C)=C2C(=O)C3=C(C=CC=C3O)C(=O)C2=C1

Average Molecular Weight

312.2736

Monoisotopic Molecular Weight

312.063388116

Classification

Description

Belongs to the class of organic compounds known as anthracenecarboxylic acids. These are organic compounds containing a carboxylic acid group attached to an anthracene ring system.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Anthracenes

Sub Class

Anthracenecarboxylic acids and derivatives

Direct Parent

Anthracenecarboxylic acids

Alternative Parents

Substituents

Anthracene carboxylic acid
9,10-anthraquinone
Anthraquinone
2-naphthalenecarboxylic acid or derivatives
2-naphthalenecarboxylic acid
O-methoxybenzoic acid or derivatives
Anisole
Aryl ketone
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Vinylogous acid
Ketone
Ether
Carboxylic acid
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Organooxygen compound
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Disposition

Source:

Food

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 65.39%; H 3.87%; O 30.74%	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	8-Hydroxy-3-methoxy-1-methylanthraquinone-2-carboxylic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-000x-0790000000-a3fa85afe6b6deff30ce	Spectrum
Predicted GC-MS	8-Hydroxy-3-methoxy-1-methylanthraquinone-2-carboxylic acid, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-00uf-6638900000-1bace85883d1afc4aa68	Spectrum
Predicted GC-MS	8-Hydroxy-3-methoxy-1-methylanthraquinone-2-carboxylic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	8-Hydroxy-3-methoxy-1-methylanthraquinone-2-carboxylic acid, 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	splash10-03di-0049000000-89b43999eb20915114ac	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-01ot-0094000000-e12ccfb87e1e4444a5a4	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-015i-1090000000-70c0189fa3c1ddc09b83	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03xr-0079000000-da1dc15e2a25c208fef7	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-0091000000-eb19aed2e9b94ee75144	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00kr-1090000000-d2a6fee4face7211aefd	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0039000000-d9489d239af27a5ffb6a	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03xr-0089000000-67b89d64e3c3dd73e147	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-000i-0090000000-abe689e35352134946eb	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-01ot-0098000000-de5c5cf4e2790e3fb06e	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-0090000000-9c9b51175bc09ed4b607	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0401-1390000000-2fa1973cba9b7505c52c	2021-09-22	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

30777178

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

HMDB37101

CRC / DFC (Dictionary of Food Compounds) ID

CNQ23-R:KNF68-P

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

No data available in table

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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 8-Hydroxy-3-methoxy-1-methylanthraquinone-2-carboxylic acid (FDB016091)

Structure for FDB016091 (8-Hydroxy-3-methoxy-1-methylanthraquinone-2-carboxylic acid)