ChemFOnt: Showing chemical card for 2-(12-O-beta-D-glucosyl-11-hydroxy-11-methylethyl)-6,10-dimethylspiro[4.5]-dec-6-en-8-one (CFc000282476)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 03:34:52 UTC

Chemfont ID

CFc000282476

Molecule Identification

Common Name

2-(12-O-beta-D-glucosyl-11-hydroxy-11-methylethyl)-6,10-dimethylspiro[4.5]-dec-6-en-8-one

Definition

2-(12-o-beta-d-glucosyl-11-hydroxy-11-methylethyl)-6,10-dimethylspiro[4.5]-dec-6-en-8-one is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). 2-(12-o-beta-d-glucosyl-11-hydroxy-11-methylethyl)-6,10-dimethylspiro[4.5]-dec-6-en-8-one can be found in potato, which makes 2-(12-o-beta-d-glucosyl-11-hydroxy-11-methylethyl)-6,10-dimethylspiro[4.5]-dec-6-en-8-one a potential biomarker for the consumption of this food product.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-(12-O-b-D-Glucosyl-11-hydroxy-11-methylethyl)-6,10-dimethylspiro[4.5]-dec-6-en-8-one	Generator
2-(12-O-Β-D-glucosyl-11-hydroxy-11-methylethyl)-6,10-dimethylspiro[4.5]-dec-6-en-8-one	Generator

Chemical Formula

C₂₁H₃₄O₈

Average Molecular Weight

414.4899

Monoisotopic Molecular Weight

414.225368064

IUPAC Name

2-(2-hydroxy-1-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propan-2-yl)-6,10-dimethylspiro[4.5]dec-6-en-8-one

Traditional Name

2-(2-hydroxy-1-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propan-2-yl)-6,10-dimethylspiro[4.5]dec-6-en-8-one

CAS Registry Number

None

SMILES

CC1CC(=O)C=C(C)C11CCC(C1)C(C)(O)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C21H34O8/c1-11-6-14(23)7-12(2)21(11)5-4-13(8-21)20(3,27)10-28-19-18(26)17(25)16(24)15(9-22)29-19/h6,12-13,15-19,22,24-27H,4-5,7-10H2,1-3H3/t12?,13?,15-,16-,17+,18-,19-,20?,21?/m1/s1

InChI Key

FSQYQQPZIHCQMQ-PNDTZLCJSA-N

Chemical Taxonomy

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
Spirovetivane-type sesquiterpenoid
Sesquiterpenoid
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Cyclohexenone
Monosaccharide
Oxane
Tertiary alcohol
Ketone
Cyclic ketone
Secondary alcohol
Acetal
Oxacycle
Organoheterocyclic compound
Polyol
Alcohol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organooxygen compound
Primary alcohol
Carbonyl group
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0302960)

Food

Vegetable

Tuber

Potato (FooDB: FOOD00175)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	2.04 g/L	ALOGPS
logP	-0.62	ALOGPS
logP	-0.16	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	12.2	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	136.68 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	104.01 m³·mol⁻¹	ChemAxon
Polarizability	43.47 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0302960

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB007072

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2-(12-O-beta-D-glucosyl-11-hydroxy-11-methylethyl)-6,10-dimethylspiro[4.5]-dec-6-en-8-one (CFc000282476)

MOL for CFc000282476 (2-(12-O-beta-D-glucosyl-11-hydroxy-11-methylethyl)-6,10-dimethylspiro[4.5]-dec-6-en-8-one)

3D MOL for CFc000282476 (2-(12-O-beta-D-glucosyl-11-hydroxy-11-methylethyl)-6,10-dimethylspiro[4.5]-dec-6-en-8-one)

3D SDF for CFc000282476 (2-(12-O-beta-D-glucosyl-11-hydroxy-11-methylethyl)-6,10-dimethylspiro[4.5]-dec-6-en-8-one)

3D-SDF for CFc000282476 (2-(12-O-beta-D-glucosyl-11-hydroxy-11-methylethyl)-6,10-dimethylspiro[4.5]-dec-6-en-8-one)

PDB for CFc000282476 (2-(12-O-beta-D-glucosyl-11-hydroxy-11-methylethyl)-6,10-dimethylspiro[4.5]-dec-6-en-8-one)

3D PDB for CFc000282476 (2-(12-O-beta-D-glucosyl-11-hydroxy-11-methylethyl)-6,10-dimethylspiro[4.5]-dec-6-en-8-one)

SMILES for CFc000282476 (2-(12-O-beta-D-glucosyl-11-hydroxy-11-methylethyl)-6,10-dimethylspiro[4.5]-dec-6-en-8-one)

INCHI for CFc000282476 (2-(12-O-beta-D-glucosyl-11-hydroxy-11-methylethyl)-6,10-dimethylspiro[4.5]-dec-6-en-8-one)

Structure for CFc000282476 (2-(12-O-beta-D-glucosyl-11-hydroxy-11-methylethyl)-6,10-dimethylspiro[4.5]-dec-6-en-8-one)

3D Structure for CFc000282476 (2-(12-O-beta-D-glucosyl-11-hydroxy-11-methylethyl)-6,10-dimethylspiro[4.5]-dec-6-en-8-one)