Showing Compound 7-Hydroxy-4-methylphthalide O-[arabinosyl-(1->6)-glucoside] (FDB021259)

Record Information

Version

1.0

Creation date

2010-04-08 22:15:34 UTC

Update date

2018-05-29 01:50:20 UTC

Primary ID

FDB021259

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

7-Hydroxy-4-methylphthalide O-[arabinosyl-(1->6)-glucoside]

Description

7-Hydroxy-4-methylphthalide O-[arabinosyl-(1->6)-glucoside] belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. Based on a literature review a significant number of articles have been published on 7-Hydroxy-4-methylphthalide O-[arabinosyl-(1->6)-glucoside].

CAS Number

170473-74-2

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
7-Hydroxy-4-methyl-1(3H)-isobenzofuranone O-[b-L-arabinopyranosyl-(1->6)-b-D-glucopyranoside]	manual
7-Hydroxy-4-methylphthalide O-[arabinosyl-(1->6)-glucoside]	manual
7-Hydroxy-4-methylphthalide O-[b-L-arabinopyranosyl-(1->6)-b-D-glucopyranoside]	manual
7-Hydroxy-4-methylphthalide O-[b-L-arabinosyl-(1->6)-b-D-glucoside]	manual

Showing 1 to 4 of 4 entries

Predicted Properties

Property	Value	Source
Water Solubility	14.7 g/L	ALOGPS
logP	-1.3	ALOGPS
logP	-1.7	ChemAxon
logS	-1.5	ALOGPS
pKa (Strongest Acidic)	11.92	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	184.6 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	102.26 m³·mol⁻¹	ChemAxon
Polarizability	44.09 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C20H26O12

IUPAC name

4-methyl-7-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-1,3-dihydro-2-benzofuran-1-one

InChI Identifier

InChI=1S/C20H26O12/c1-7-2-3-10(12-8(7)4-28-18(12)27)31-20-17(26)15(24)14(23)11(32-20)6-30-19-16(25)13(22)9(21)5-29-19/h2-3,9,11,13-17,19-26H,4-6H2,1H3

InChI Key

QSTWATBAAMDBSL-UHFFFAOYSA-N

Isomeric SMILES

CC1=C2COC(=O)C2=C(OC2OC(COC3OCC(O)C(O)C3O)C(O)C(O)C2O)C=C1

Average Molecular Weight

458.4132

Monoisotopic Molecular Weight

458.142426296

Classification

Description

Belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Phenolic glycosides

Alternative Parents

Substituents

Phenolic glycoside
Disaccharide
O-glycosyl compound
Phthalide
Isobenzofuranone
Isocoumaran
Benzenoid
Oxane
Secondary alcohol
Lactone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Polyol
Acetal
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxide
Hydrocarbon derivative
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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 52.40%; H 5.72%; O 41.88%	DFC
Melting Point	Not Available
Optical Rotation	[a]20D +88.5 (c, 0.3 in H2O)	DFC

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	7-Hydroxy-4-methylphthalide O-[arabinosyl-(1->6)-glucoside], non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-01r7-4586900000-02a3d968f90825ddf4a6	Spectrum
Predicted GC-MS	7-Hydroxy-4-methylphthalide O-[arabinosyl-(1->6)-glucoside], 3 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0bti-5260119000-ef191cb297a257e68943	Spectrum
Predicted GC-MS	7-Hydroxy-4-methylphthalide O-[arabinosyl-(1->6)-glucoside], 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	splash10-066u-0901600000-233c32f4aa3fb93e3c50	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-0900000000-52a1d8d2270d5b3bdf0f	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-066r-0900000000-c6928e542dae8f194e95	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-08fs-1911700000-08c45923b9f0b296860a	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03e9-0900100000-d793b00cbd71841390f9	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-090u-1900000000-f78424e937b31502f18b	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0bt9-0502900000-db1739208df100377c89	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-08fs-2905100000-ad7c7f5b17bd15408ccf	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-03dm-2900000000-e7309fec92bb43cc90c9	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-0900100000-48f9885447d552854245	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-066r-0914200000-380304eeabbea105a8a7	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00kb-1900000000-017d26877b0439e0af59	2021-09-23	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

20057079

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

22297293

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB41336

CRC / DFC (Dictionary of Food Compounds) ID

NNX67-H:NNX68-I

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 7-Hydroxy-4-methylphthalide O-[arabinosyl-(1->6)-glucoside] (FDB021259)

Structure for FDB021259 (7-Hydroxy-4-methylphthalide O-[arabinosyl-(1->6)-glucoside])