ChemFOnt: Showing chemical card for 6-({2-[3-(furan-3-yl)-3-oxopropyl]-2-hydroxy-6-methyl-4-oxohept-5-en-1-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid (CFc000145486)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:24:21 UTC

Chemfont ID

CFc000145486

Molecule Identification

Common Name

6-({2-[3-(furan-3-yl)-3-oxopropyl]-2-hydroxy-6-methyl-4-oxohept-5-en-1-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

Definition

6-({2-[3-(furan-3-yl)-3-oxopropyl]-2-hydroxy-6-methyl-4-oxohept-5-en-1-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid 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 very few articles have been published on 6-({2-[3-(furan-3-yl)-3-oxopropyl]-2-hydroxy-6-methyl-4-oxohept-5-en-1-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
6-({2-[3-(furan-3-yl)-3-oxopropyl]-2-hydroxy-6-methyl-4-oxohept-5-en-1-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylate	Generator

Chemical Formula

C₂₁H₂₈O₁₁

Average Molecular Weight

456.444

Monoisotopic Molecular Weight

456.163161722

IUPAC Name

6-({2-[3-(furan-3-yl)-3-oxopropyl]-2-hydroxy-6-methyl-4-oxohept-5-en-1-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

Traditional Name

6-({2-[3-(furan-3-yl)-3-oxopropyl]-2-hydroxy-6-methyl-4-oxohept-5-en-1-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

CC(C)=CC(=O)CC(O)(CCC(=O)C1=COC=C1)COC1OC(C(O)C(O)C1O)C(O)=O

InChI Identifier

InChI=1S/C21H28O11/c1-11(2)7-13(22)8-21(29,5-3-14(23)12-4-6-30-9-12)10-31-20-17(26)15(24)16(25)18(32-20)19(27)28/h4,6-7,9,15-18,20,24-26,29H,3,5,8,10H2,1-2H3,(H,27,28)

InChI Key

RJRHWCCRPYKDPS-UHFFFAOYSA-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
Fatty acyl glycoside
Fatty acyl glycoside of mono- or disaccharide
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
Alkyl glycoside
Hexose monosaccharide
O-glycosyl compound
Glycosyl compound
Monoterpenoid
Monocyclic monoterpenoid
Aromatic monoterpenoid
Aryl ketone
Aryl alkyl ketone
Beta-hydroxy acid
B'-hydroxy-alpha,beta-unsaturated-ketone
Fatty acyl
Beta-hydroxy ketone
Pyran
Hydroxy acid
Oxane
Monosaccharide
Acryloyl-group
Heteroaromatic compound
Enone
Furan
Alpha,beta-unsaturated ketone
Tertiary alcohol
Secondary alcohol
Ketone
Organoheterocyclic compound
Oxacycle
Carboxylic acid
Carboxylic acid derivative
Acetal
Polyol
Monocarboxylic acid or derivatives
Organic oxygen compound
Alcohol
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	1.58 g/L	ALOGPS
logP	-0.33	ALOGPS
logP	-0.35	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	3.4	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	183.96 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	107.2 m³·mol⁻¹	ChemAxon
Polarizability	44.92 Å³	ChemAxon
Number of Rings	2	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

HMDB0165078

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

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 6-({2-[3-(furan-3-yl)-3-oxopropyl]-2-hydroxy-6-methyl-4-oxohept-5-en-1-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid (CFc000145486)

MOL for CFc000145486 (6-({2-[3-(furan-3-yl)-3-oxopropyl]-2-hydroxy-6-methyl-4-oxohept-5-en-1-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D MOL for CFc000145486 (6-({2-[3-(furan-3-yl)-3-oxopropyl]-2-hydroxy-6-methyl-4-oxohept-5-en-1-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D SDF for CFc000145486 (6-({2-[3-(furan-3-yl)-3-oxopropyl]-2-hydroxy-6-methyl-4-oxohept-5-en-1-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D-SDF for CFc000145486 (6-({2-[3-(furan-3-yl)-3-oxopropyl]-2-hydroxy-6-methyl-4-oxohept-5-en-1-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

PDB for CFc000145486 (6-({2-[3-(furan-3-yl)-3-oxopropyl]-2-hydroxy-6-methyl-4-oxohept-5-en-1-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D PDB for CFc000145486 (6-({2-[3-(furan-3-yl)-3-oxopropyl]-2-hydroxy-6-methyl-4-oxohept-5-en-1-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

SMILES for CFc000145486 (6-({2-[3-(furan-3-yl)-3-oxopropyl]-2-hydroxy-6-methyl-4-oxohept-5-en-1-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

INCHI for CFc000145486 (6-({2-[3-(furan-3-yl)-3-oxopropyl]-2-hydroxy-6-methyl-4-oxohept-5-en-1-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

Structure for CFc000145486 (6-({2-[3-(furan-3-yl)-3-oxopropyl]-2-hydroxy-6-methyl-4-oxohept-5-en-1-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D Structure for CFc000145486 (6-({2-[3-(furan-3-yl)-3-oxopropyl]-2-hydroxy-6-methyl-4-oxohept-5-en-1-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)