Showing Compound Mangiferin (FDB012803)

Record Information

Version

1.0

Creation date

2010-04-08 22:10:22 UTC

Update date

2019-11-26 03:07:38 UTC

Primary ID

FDB012803

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Mangiferin

Description

Mangiferin belongs to the class of organic compounds known as xanthones. These are polycyclic aromatic compounds containing a xanthene moiety conjugated to a ketone group at carbon 9. Xanthene is a tricyclic compound made up of two benzene rings linearly fused to each other through a pyran ring. Mangiferin has been detected, but not quantified in, fruits and mangos (Mangifera indica). This could make mangiferin a potential biomarker for the consumption of these foods. Based on a literature review a small amount of articles have been published on Mangiferin.

CAS Number

4773-96-0

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Search:

Synonym	Source
1,3,6,7-Tetrahydroxyxanthone C2-beta-D-glucoside	HMDB
1,3,6,7-tetrahydroxyxanthone C2-beta-D-glucoside	biospider
2-b-D-Glucopyranosyl-1,3,6,7-tetrahydroxy-9H-xanthen-9-one, 9ci	HMDB
2-b-D-Glucopyranosyl-1,3,6,7-tetrahydroxy-9H-xanthen-9-one, 9CI	db_source
Alpizarin	HMDB
Alpizarine	HMDB
Aphloiol	HMDB
Chedisaride	HMDB
Chinoinin	HMDB
Chinomin	HMDB

Showing 1 to 10 of 16 entries

Predicted Properties

Property	Value	Source
Water Solubility	5.02 g/L	ALOGPS
logP	-0.09	ALOGPS
logP	-0.36	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	7.02	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	197.37 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	97.86 m³·mol⁻¹	ChemAxon
Polarizability	40 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C19H18O11

IUPAC name

1,3,6,7-tetrahydroxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-9H-xanthen-9-one

InChI Identifier

InChI=1S/C19H18O11/c20-4-11-15(25)17(27)18(28)19(30-11)12-8(23)3-10-13(16(12)26)14(24)5-1-6(21)7(22)2-9(5)29-10/h1-3,11,15,17-23,25-28H,4H2

InChI Key

AEDDIBAIWPIIBD-UHFFFAOYSA-N

Isomeric SMILES

OCC1OC(C(O)C(O)C1O)C1=C(O)C2=C(OC3=C(C=C(O)C(O)=C3)C2=O)C=C1O

Average Molecular Weight

422.3396

Monoisotopic Molecular Weight

422.084911418

Classification

Description

Belongs to the class of organic compounds known as xanthones. These are polycyclic aromatic compounds containing a xanthene moiety conjugated to a ketone group at carbon 9. Xanthene is a tricyclic compound made up of two benzene rings linearly fused to each other through a pyran ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

1-benzopyrans

Direct Parent

Xanthones

Alternative Parents

Substituents

Phenolic glycoside
Xanthone
Hexose monosaccharide
C-glycosyl compound
Chromone
Glycosyl compound
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Pyranone
Benzenoid
Pyran
Oxane
Monosaccharide
Heteroaromatic compound
Vinylogous acid
Secondary alcohol
Oxacycle
Polyol
Dialkyl ether
Ether
Hydrocarbon derivative
Organic oxygen compound
Organic oxide
Organooxygen compound
Primary alcohol
Alcohol
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

Industrial application:

Pharmaceutical industry:

Cardiovascular drug:

Cardioprotective

Biological role:

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 54.03%; H 4.30%; O 41.67%	DFC
Melting Point	Mp 278-280° (270-272° dec.)	DFC
Optical Rotation	[a]32D +32 (EtOH aq.)	DFC

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	Mangiferin, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-00di-4369200000-758a8c37611a4a7f8cbb	Spectrum
Predicted GC-MS	Mangiferin, 3 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-00di-2500559000-5d3358daf4e39fc9144e	Spectrum
Predicted GC-MS	Mangiferin, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Mangiferin, TMS_4_44, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Mangiferin, TMS_5_43, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Mangiferin, TMS_5_45, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Mangiferin, TMS_6_26, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Mangiferin, TBDMS_4_44, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Mangiferin, TBDMS_4_49, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Mangiferin, "Mangiferin,4TMS,#44" TMS, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
MS/MS	LC-MS/MS Spectrum - LC-ESI-qTof , Positive	splash10-00di-0293000000-2addce902839fbc00317	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - , positive	splash10-00di-0293000000-2addce902839fbc00317	2017-09-14	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-05fr-0001900000-7e039093fc42c12265a7	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-05fr-5434900000-c6fdaad6c039bb9da77b	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-05tr-2091000000-17854a2e630e3479b4af	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0012900000-6f9ea5579c6507c5227c	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0fk9-9467600000-db194aa8dbd21e8b7e23	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-052f-9361000000-8b32c733e44c1b73dbab	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-0010900000-d25c0a3b3a1a7dd3f955	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-0192400000-77f0d8f1633f0093a85a	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00di-3292000000-763751747c4de0e22fc8	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0013900000-92c719952c2fc11a9eb4	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0pi3-0059300000-49f10ed9e69fe7ca8825	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0ab9-4194000000-36db5d0560a3e108b190	2021-09-25	View Spectrum