Showing Compound (1R,2S,4S)-1,8-Epoxy-p-menthan-2-ol glucoside (FDB011108)

Record Information

Version

1.0

Creation date

2010-04-08 22:09:28 UTC

Update date

2019-11-26 03:04:34 UTC

Primary ID

FDB011108

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

(1R,2S,4S)-1,8-Epoxy-p-menthan-2-ol glucoside

Description

(1S,2S,4R)-1,8-Epoxy-p-menthan-2-ol glucoside 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 (1S,2S,4R)-1,8-Epoxy-p-menthan-2-ol glucoside has been detected, but not quantified in, citrus and herbs and spices. This could make (1S,2S,4R)-1,8-epoxy-p-menthan-2-ol glucoside a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on (1S,2S,4R)-1,8-Epoxy-p-menthan-2-ol glucoside.

CAS Number

219583-06-9

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Showing 1 to 2 of 2 entries

Predicted Properties

Property	Value	Source
Water Solubility	26.9 g/L	ALOGPS
logP	-0.03	ALOGPS
logP	-0.5	ChemAxon
logS	-1.1	ALOGPS
pKa (Strongest Acidic)	12.21	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	108.61 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	79.64 m³·mol⁻¹	ChemAxon
Polarizability	34.79 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C16H28O7

IUPAC name

2-(hydroxymethyl)-6-({1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-6-yl}oxy)oxane-3,4,5-triol

InChI Identifier

InChI=1S/C16H28O7/c1-15(2)8-4-5-16(3,23-15)10(6-8)22-14-13(20)12(19)11(18)9(7-17)21-14/h8-14,17-20H,4-7H2,1-3H3

InChI Key

NWZYTZHMCGWGOF-UHFFFAOYSA-N

Isomeric SMILES

CC1(C)OC2(C)CCC1CC2OC1OC(CO)C(O)C(O)C1O

Average Molecular Weight

332.3893

Monoisotopic Molecular Weight

332.18350325

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

Hexose monosaccharide
O-glycosyl compound
Oxane
Monosaccharide
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Polyol
Ether
Dialkyl ether
Acetal
Hydrocarbon derivative
Primary alcohol
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

No ontology term

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 57.82%; H 8.49%; O 33.69%	DFC
Melting Point	Mp 94-95°	DFC
Optical Rotation	[a]21D -7.2 (c, 1 in MeOH)	DFC

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	(1R,2R,4S)-1,8-Epoxy-p-menthan-2-ol glucoside, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-084i-9334000000-672d9da91f6837e0b1b2	Spectrum
Predicted GC-MS	(1R,2R,4S)-1,8-Epoxy-p-menthan-2-ol glucoside, 4 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0a4i-1111139000-8ec6fdf0dc7f74a68304	Spectrum
Predicted GC-MS	(1R,2R,4S)-1,8-Epoxy-p-menthan-2-ol glucoside, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	(1R,2R,4S)-1,8-Epoxy-p-menthan-2-ol glucoside, TBDMS_2_4, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	(1R,2R,4S)-1,8-Epoxy-p-menthan-2-ol glucoside, TBDMS_3_1, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	(1R,2R,4S)-1,8-Epoxy-p-menthan-2-ol glucoside, TBDMS_3_4, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	(1R,2R,4S)-1,8-Epoxy-p-menthan-2-ol glucoside, TBDMS_4_1, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	(1R,2R,4S)-1,8-Epoxy-p-menthan-2-ol glucoside, "(1S,2S,4R)-1,8-Epoxy-p-menthan-2-ol glucoside,2TBDMS,#4" TMS, 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, Negative	splash10-00lr-2918000000-64361f5bea9195293075	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-1901000000-eec885ab62e981d41027	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0uxr-3900000000-c4634071bcb4229d7b5f	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-0009000000-f4dfcd848b7c9cd0e4da	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-3219000000-ce24a009d3014742c5c9	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4l-9221000000-602a19ce057b453de52f	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00e9-0905000000-96db44753536945a499a	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-0900000000-57e13f5f6a7653027f17	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0uk9-1900000000-872b5e4ca5d07442611f	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-0309000000-fbc5557d3e29ea3c0c44	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0ff0-0915000000-73725417c22c877653de	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-08n9-5920000000-02a8df22ad4e889cd4b1	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

Not Available

CRC / DFC (Dictionary of Food Compounds) ID

FYR25-E:FYY77-E

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 (1R,2S,4S)-1,8-Epoxy-p-menthan-2-ol glucoside (FDB011108)

Structure for FDB011108 ((1R,2S,4S)-1,8-Epoxy-p-menthan-2-ol glucoside)