ChemFOnt: Showing chemical card for (8-{1-hydroxy-2-[(3-methylbut-2-enoyl)oxy]propan-2-yl}-2-oxo-2H,8H,9H-furo[2,3-h]chromen-9-yl)oxidanesulfonic acid (CFc000109345)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:28:05 UTC

Chemfont ID

CFc000109345

Molecule Identification

Common Name

(8-{1-hydroxy-2-[(3-methylbut-2-enoyl)oxy]propan-2-yl}-2-oxo-2H,8H,9H-furo[2,3-h]chromen-9-yl)oxidanesulfonic acid

Definition

(8-{1-hydroxy-2-[(3-methylbut-2-enoyl)oxy]propan-2-yl}-2-oxo-2h,8h,9h-furo[2,3-h]chromen-9-yl)oxidanesulfonic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 1-hydroxy-2-{9-hydroxy-2-oxo-2h,8h,9h-furo[2,3-h]chromen-8-yl}propan-2-yl 3-methylbut-2-enoate. It is generated by Sulfotransferase family cytosolic 2B member 1 (O00204) and Sulfotransferase enzymes via a sulfation-of-secondary-alcohol reaction. This sulfation-of-secondary-alcohol occurs in humans.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(8-{1-hydroxy-2-[(3-methylbut-2-enoyl)oxy]propan-2-yl}-2-oxo-2H,8H,9H-furo[2,3-H]chromen-9-yl)oxidanesulfonate	Generator
(8-{1-hydroxy-2-[(3-methylbut-2-enoyl)oxy]propan-2-yl}-2-oxo-2H,8H,9H-furo[2,3-H]chromen-9-yl)oxidanesulphonate	Generator
(8-{1-hydroxy-2-[(3-methylbut-2-enoyl)oxy]propan-2-yl}-2-oxo-2H,8H,9H-furo[2,3-H]chromen-9-yl)oxidanesulphonic acid	Generator

Chemical Formula

C₁₉H₂₀O₁₀S

Average Molecular Weight

440.42

Monoisotopic Molecular Weight

440.077718018

IUPAC Name

(8-{1-hydroxy-2-[(3-methylbut-2-enoyl)oxy]propan-2-yl}-2-oxo-2H,8H,9H-furo[2,3-h]chromen-9-yl)oxidanesulfonic acid

Traditional Name

(8-{1-hydroxy-2-[(3-methylbut-2-enoyl)oxy]propan-2-yl}-2-oxo-8H,9H-furo[2,3-h]chromen-9-yl)oxidanesulfonic acid

CAS Registry Number

None

SMILES

CC(C)=CC(=O)OC(C)(CO)C1OC2=C(C1OS(O)(=O)=O)C1=C(C=C2)C=CC(=O)O1

InChI Identifier

InChI=1S/C19H20O10S/c1-10(2)8-14(22)28-19(3,9-20)18-17(29-30(23,24)25)15-12(26-18)6-4-11-5-7-13(21)27-16(11)15/h4-8,17-18,20H,9H2,1-3H3,(H,23,24,25)

InChI Key

OMQLCWZQZCHCSC-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as angular furanocoumarins. These are furanocoumarins, with a structure characterized by a furan ring angularly fused to a coumarin.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Coumarins and derivatives

Sub Class

Furanocoumarins

Direct Parent

Angular furanocoumarins

Alternative Parents

Substituents

Angular furanocoumarin
Benzopyran
1-benzopyran
Coumaran
Alkyl aryl ether
Fatty acid ester
Pyranone
Pyran
Sulfuric acid monoester
Sulfate-ester
Fatty acyl
Alkyl sulfate
Sulfuric acid ester
Benzenoid
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Organic sulfuric acid or derivatives
Heteroaromatic compound
Carboxylic acid ester
Lactone
Organoheterocyclic compound
Carboxylic acid derivative
Oxacycle
Monocarboxylic acid or derivatives
Ether
Organic oxide
Organooxygen compound
Hydrocarbon derivative
Carbonyl group
Primary alcohol
Alcohol
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0128936)

Plant

Plant (HMDB: HMDB0128936)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.76 g/L	ALOGPS
logP	0.32	ALOGPS
logP	0.0023	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	-2	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	145.66 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	102.84 m³·mol⁻¹	ChemAxon
Polarizability	40.94 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	Yes	ChemAxon

External Links

HMDB ID

HMDB0128936

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB087787

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

131835228

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for (8-{1-hydroxy-2-[(3-methylbut-2-enoyl)oxy]propan-2-yl}-2-oxo-2H,8H,9H-furo[2,3-h]chromen-9-yl)oxidanesulfonic acid (CFc000109345)

MOL for CFc000109345 ((8-{1-hydroxy-2-[(3-methylbut-2-enoyl)oxy]propan-2-yl}-2-oxo-2H,8H,9H-furo[2,3-h]chromen-9-yl)oxidanesulfonic acid)

3D MOL for CFc000109345 ((8-{1-hydroxy-2-[(3-methylbut-2-enoyl)oxy]propan-2-yl}-2-oxo-2H,8H,9H-furo[2,3-h]chromen-9-yl)oxidanesulfonic acid)

3D SDF for CFc000109345 ((8-{1-hydroxy-2-[(3-methylbut-2-enoyl)oxy]propan-2-yl}-2-oxo-2H,8H,9H-furo[2,3-h]chromen-9-yl)oxidanesulfonic acid)

3D-SDF for CFc000109345 ((8-{1-hydroxy-2-[(3-methylbut-2-enoyl)oxy]propan-2-yl}-2-oxo-2H,8H,9H-furo[2,3-h]chromen-9-yl)oxidanesulfonic acid)

PDB for CFc000109345 ((8-{1-hydroxy-2-[(3-methylbut-2-enoyl)oxy]propan-2-yl}-2-oxo-2H,8H,9H-furo[2,3-h]chromen-9-yl)oxidanesulfonic acid)

3D PDB for CFc000109345 ((8-{1-hydroxy-2-[(3-methylbut-2-enoyl)oxy]propan-2-yl}-2-oxo-2H,8H,9H-furo[2,3-h]chromen-9-yl)oxidanesulfonic acid)

SMILES for CFc000109345 ((8-{1-hydroxy-2-[(3-methylbut-2-enoyl)oxy]propan-2-yl}-2-oxo-2H,8H,9H-furo[2,3-h]chromen-9-yl)oxidanesulfonic acid)

INCHI for CFc000109345 ((8-{1-hydroxy-2-[(3-methylbut-2-enoyl)oxy]propan-2-yl}-2-oxo-2H,8H,9H-furo[2,3-h]chromen-9-yl)oxidanesulfonic acid)

Structure for CFc000109345 ((8-{1-hydroxy-2-[(3-methylbut-2-enoyl)oxy]propan-2-yl}-2-oxo-2H,8H,9H-furo[2,3-h]chromen-9-yl)oxidanesulfonic acid)

3D Structure for CFc000109345 ((8-{1-hydroxy-2-[(3-methylbut-2-enoyl)oxy]propan-2-yl}-2-oxo-2H,8H,9H-furo[2,3-h]chromen-9-yl)oxidanesulfonic acid)