Showing Compound 6-Hydroxy-2-bornanone glucoside (FDB013070)

Record Information

Version

1.0

Creation date

2010-04-08 22:10:31 UTC

Update date

2019-11-26 03:07:56 UTC

Primary ID

FDB013070

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

6-Hydroxy-2-bornanone glucoside

Description

6-Hydroxy-2-bornanone glucoside belongs to the class of organic compounds known as terpene glycosides. These are prenol lipids containing a carbohydrate moiety glycosidically bound to a terpene backbone. Based on a literature review a small amount of articles have been published on 6-Hydroxy-2-bornanone glucoside.

CAS Number

155551-16-9

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
(1R,4R,6S)-6-Hydroxy-2-bornanone glucoside	manual
(1R,4R,6S)-6-Hydroxy-2-bornanone O-b-D-glucopyranoside	manual
(1R,4R,6S)-6-Hydroxy-2-bornanone O-b-D-glucoside	manual
6-Hydroxy-2-bornanone glucoside	manual

Showing 1 to 4 of 4 entries

Predicted Properties

Property	Value	Source
Water Solubility	21.3 g/L	ALOGPS
logP	0.08	ALOGPS
logP	-0.45	ChemAxon
logS	-1.2	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	116.45 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	78.42 m³·mol⁻¹	ChemAxon
Polarizability	34.19 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

C16H26O7

IUPAC name

1,7,7-trimethyl-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}bicyclo[2.2.1]heptan-2-one

InChI Identifier

InChI=1S/C16H26O7/c1-15(2)7-4-9(18)16(15,3)10(5-7)23-14-13(21)12(20)11(19)8(6-17)22-14/h7-8,10-14,17,19-21H,4-6H2,1-3H3

InChI Key

XBXUOFIJMNLOGI-UHFFFAOYSA-N

Isomeric SMILES

CC1(C)C2CC(OC3OC(CO)C(O)C(O)C3O)C1(C)C(=O)C2

Average Molecular Weight

330.3734

Monoisotopic Molecular Weight

330.167853186

Classification

Description

Belongs to the class of organic compounds known as terpene glycosides. These are prenol lipids containing a carbohydrate moiety glycosidically bound to a terpene backbone.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Terpene glycosides

Alternative Parents

Substituents

Terpene glycoside
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Bornane monoterpenoid
Bicyclic monoterpenoid
Norbornane monoterpenoid
Monoterpenoid
Monosaccharide
Oxane
Ketone
Secondary alcohol
Acetal
Oxacycle
Organoheterocyclic compound
Polyol
Alcohol
Hydrocarbon derivative
Carbonyl group
Organic oxide
Primary alcohol
Organic oxygen compound
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Biological location:

Cell and elements:

Extracellular

Naturally occurring process:

Biological process:

Biochemical process:

Chemical reaction:

Lipid peroxidation

Biochemical pathway:

Lipid metabolism pathway

Cellular process:

Cell signaling

Role

Industrial application:

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 58.17%; H 7.93%; O 33.90%	DFC
Melting Point	Not Available
Optical Rotation	[a]23D -8 (c, 0.2 in MeOH)	DFC

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	6-Hydroxy-2-bornanone glucoside, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-08mr-9464000000-f5bc44e0904d13a598f4	Spectrum
Predicted GC-MS	6-Hydroxy-2-bornanone glucoside, 4 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0udi-1311149000-45c73bfd20d930205cd4	Spectrum
Predicted GC-MS	6-Hydroxy-2-bornanone glucoside, TBDMS_2_8, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	6-Hydroxy-2-bornanone glucoside, TBDMS_3_4, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	6-Hydroxy-2-bornanone glucoside, TBDMS_3_7, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	6-Hydroxy-2-bornanone glucoside, TBDMS_3_10, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	6-Hydroxy-2-bornanone glucoside, TBDMS_4_1, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	6-Hydroxy-2-bornanone glucoside, TBDMS_4_4, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	6-Hydroxy-2-bornanone glucoside, TBDMS_4_5, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	6-Hydroxy-2-bornanone glucoside, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	6-Hydroxy-2-bornanone glucoside, "6-Hydroxy-2-bornanone glucoside,2TBDMS,#8" 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, Positive	splash10-0159-0905000000-eb0db81b235d5aa15f34	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-0900000000-bd233365fcfe97f4e825	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0uxr-1900000000-d4668a05645f07a59a96	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00or-1917000000-d1ea350695f60f0a2368	2016-08-04	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-1901000000-edc6ecec0377f264dffc	2016-08-04	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00kf-7900000000-382de4a684750c8147f3	2016-08-04	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03e9-0409000000-351fabb45e7e9eabc845	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0kai-1913000000-767792785aaec4481e02	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-2910000000-b4ccf51550ff8bd058e5	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0009000000-1dbc4fa6bd9d0eda0450	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-2419000000-91f1cdd2eb8b4166feae	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-9010000000-02c42d5de338777b9259	2021-09-23	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

HMDB34558

CRC / DFC (Dictionary of Food Compounds) ID

Not Available

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

GYV49-T:HOD44-V

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 6-Hydroxy-2-bornanone glucoside (FDB013070)

Structure for FDB013070 (6-Hydroxy-2-bornanone glucoside)