Showing Compound Benzyl beta-primeveroside (FDB021087)

Record Information

Version

1.0

Creation date

2010-04-08 22:15:27 UTC

Update date

2019-11-26 03:19:52 UTC

Primary ID

FDB021087

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Benzyl beta-primeveroside

Description

Benzyl beta-primeveroside belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond. Benzyl beta-primeveroside has been detected, but not quantified in, several different foods, such as black tea, green tea, herbal tea, red tea, and teas (Camellia sinensis). This could make benzyl beta-primeveroside a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Benzyl beta-primeveroside.

CAS Number

130622-31-0

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
Baxgp	HMDB
Benzyl 6-O-(beta-D-xylopyranosyl)-beta-D-glucopyranoside	HMDB
Benzyl alcohol beta-D-xylopyranosyl (1->6)-beta-D-glucopyranoside	HMDB
Benzyl alcohol xylopyranosyl-(1-6)-glucopyranoside	HMDB
Benzyl b-primeveroside	Generator
Benzyl beta-primeveroside	biospider
Benzyl β-primeveroside	Generator

Showing 1 to 7 of 7 entries

Predicted Properties

Property	Value	Source
Water Solubility	23.2 g/L	ALOGPS
logP	-1.3	ALOGPS
logP	-1.7	ChemAxon
logS	-1.2	ALOGPS
pKa (Strongest Acidic)	11.93	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	158.3 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	91.74 m³·mol⁻¹	ChemAxon
Polarizability	40.58 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Chemical Formula

C18H26O10

IUPAC name

2-(benzyloxy)-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxane-3,4,5-triol

InChI Identifier

InChI=1S/C18H26O10/c19-10-7-26-17(15(23)12(10)20)27-8-11-13(21)14(22)16(24)18(28-11)25-6-9-4-2-1-3-5-9/h1-5,10-24H,6-8H2

InChI Key

WOGBNISMMIOPAZ-UHFFFAOYSA-N

Isomeric SMILES

OC1COC(OCC2OC(OCC3=CC=CC=C3)C(O)C(O)C2O)C(O)C1O

Average Molecular Weight

402.393

Monoisotopic Molecular Weight

402.152597052

Classification

Description

Belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

O-glycosyl compounds

Alternative Parents

Substituents

O-glycosyl compound
Disaccharide
Benzenoid
Oxane
Monocyclic benzene moiety
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Polyol
Acetal
Hydrocarbon derivative
Alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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 53.73%; H 6.51%; O 39.76%	DFC
Melting Point	Mp 188-189°	DFC
Optical Rotation	[a]20D -71.2 (c, 1 in H2O)	DFC

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	Benzyl beta-primeveroside, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-000x-5589000000-4b369b35a069a7a0b549	Spectrum
Predicted GC-MS	Benzyl beta-primeveroside, 4 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-004i-4410129000-972c2ab46f11f47d55bc	Spectrum
Predicted GC-MS	Benzyl beta-primeveroside, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Benzyl beta-primeveroside, 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	splash10-0f76-9336500000-cdbdc490e41ac4bf8976	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-9630000000-b4e75441015f6a6619b1	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9400000000-fe9f8a366788677da92a	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0ue9-2953700000-6094e8fdda372742078a	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-2921000000-e407ab14d8ca3c5fca7e	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-052f-9510000000-2804d7f3a2c7f6d50a5d	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0f6x-9554600000-262e4d5b801b6d44cdcc	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-9221000000-550314fc9a22bbf3c8ef	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9300000000-4df2cb2a08b1b4551d75	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0w29-2129600000-af671a00b972fc680a0b	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0cfu-7359000000-9465823d533ed5b84a87	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9501000000-bba24ac2ddb83e41148a	2021-09-22	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

22369990

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

14730864

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB41190

CRC / DFC (Dictionary of Food Compounds) ID

DVN84-K:NKV10-G

EAFUS ID

Not Available

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

C00032760

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 Benzyl beta-primeveroside (FDB021087)

Structure for FDB021087 (Benzyl beta-primeveroside)