ChemFOnt: Showing chemical card for (5E)-2,2,5-trimethyl-7-({7-oxo-7H-furo[3,2-g]chromen-4-yl}oxy)-4-(sulfooxy)hept-5-enoic acid (CFc000111517)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:31:16 UTC

Chemfont ID

CFc000111517

Molecule Identification

Common Name

(5E)-2,2,5-trimethyl-7-({7-oxo-7H-furo[3,2-g]chromen-4-yl}oxy)-4-(sulfooxy)hept-5-enoic acid

Definition

(5e)-2,2,5-trimethyl-7-({7-oxo-7h-furo[3,2-g]chromen-4-yl}oxy)-4-(sulfooxy)hept-5-enoic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of (5e)-4-hydroxy-2,2,5-trimethyl-7-({7-oxo-7h-furo[3,2-g]chromen-4-yl}oxy)hept-5-enoic acid. 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
(5E)-2,2,5-Trimethyl-7-({7-oxo-7H-furo[3,2-g]chromen-4-yl}oxy)-4-(sulfooxy)hept-5-enoate	Generator
(5E)-2,2,5-Trimethyl-7-({7-oxo-7H-furo[3,2-g]chromen-4-yl}oxy)-4-(sulphooxy)hept-5-enoate	Generator
(5E)-2,2,5-Trimethyl-7-({7-oxo-7H-furo[3,2-g]chromen-4-yl}oxy)-4-(sulphooxy)hept-5-enoic acid	Generator

Chemical Formula

C₂₁H₂₂O₁₀S

Average Molecular Weight

466.46

Monoisotopic Molecular Weight

466.093368082

IUPAC Name

(5E)-2,2,5-trimethyl-7-({7-oxo-7H-furo[3,2-g]chromen-4-yl}oxy)-4-(sulfooxy)hept-5-enoic acid

Traditional Name

(5E)-2,2,5-trimethyl-7-({7-oxofuro[3,2-g]chromen-4-yl}oxy)-4-(sulfooxy)hept-5-enoic acid

CAS Registry Number

Not Available

SMILES

[H]\C(COC1=C2C=COC2=CC2=C1C=CC(=O)O2)=C(\C)C(CC(C)(C)C(O)=O)OS(O)(=O)=O

InChI Identifier

InChI=1S/C21H22O10S/c1-12(17(31-32(25,26)27)11-21(2,3)20(23)24)6-8-29-19-13-4-5-18(22)30-16(13)10-15-14(19)7-9-28-15/h4-7,9-10,17H,8,11H2,1-3H3,(H,23,24)(H,25,26,27)/b12-6+

InChI Key

QQUYQJNXFJKKFB-WUXMJOGZSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as psoralens. These are organic compounds containing a psoralen moiety, which consists of a furan fused to a chromenone to for 7H-furo[3,2-g]chromen-7-one.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Coumarins and derivatives

Sub Class

Furanocoumarins

Direct Parent

Psoralens

Alternative Parents

Substituents

Psoralen
Sulfated fatty acid
Benzopyran
1-benzopyran
Benzofuran
Medium-chain fatty acid
Alkyl aryl ether
Branched fatty acid
Heterocyclic fatty acid
Pyranone
Methyl-branched fatty acid
Fatty acyl
Fatty acid
Pyran
Sulfuric acid monoester
Sulfate-ester
Unsaturated fatty acid
Benzenoid
Sulfuric acid ester
Alkyl sulfate
Organic sulfuric acid or derivatives
Furan
Heteroaromatic compound
Lactone
Monocarboxylic acid or derivatives
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Carboxylic acid
Ether
Organic oxygen compound
Organooxygen compound
Organic oxide
Hydrocarbon derivative
Carbonyl group
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0131108)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.029 g/L	ALOGPS
logP	0.64	ALOGPS
logP	1.43	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	-1.7	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	149.57 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	112.02 m³·mol⁻¹	ChemAxon
Polarizability	44.94 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

HMDB0131108

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 (5E)-2,2,5-trimethyl-7-({7-oxo-7H-furo[3,2-g]chromen-4-yl}oxy)-4-(sulfooxy)hept-5-enoic acid (CFc000111517)

MOL for CFc000111517 ((5E)-2,2,5-trimethyl-7-({7-oxo-7H-furo[3,2-g]chromen-4-yl}oxy)-4-(sulfooxy)hept-5-enoic acid)

3D MOL for CFc000111517 ((5E)-2,2,5-trimethyl-7-({7-oxo-7H-furo[3,2-g]chromen-4-yl}oxy)-4-(sulfooxy)hept-5-enoic acid)

3D SDF for CFc000111517 ((5E)-2,2,5-trimethyl-7-({7-oxo-7H-furo[3,2-g]chromen-4-yl}oxy)-4-(sulfooxy)hept-5-enoic acid)

3D-SDF for CFc000111517 ((5E)-2,2,5-trimethyl-7-({7-oxo-7H-furo[3,2-g]chromen-4-yl}oxy)-4-(sulfooxy)hept-5-enoic acid)

PDB for CFc000111517 ((5E)-2,2,5-trimethyl-7-({7-oxo-7H-furo[3,2-g]chromen-4-yl}oxy)-4-(sulfooxy)hept-5-enoic acid)

3D PDB for CFc000111517 ((5E)-2,2,5-trimethyl-7-({7-oxo-7H-furo[3,2-g]chromen-4-yl}oxy)-4-(sulfooxy)hept-5-enoic acid)

SMILES for CFc000111517 ((5E)-2,2,5-trimethyl-7-({7-oxo-7H-furo[3,2-g]chromen-4-yl}oxy)-4-(sulfooxy)hept-5-enoic acid)

INCHI for CFc000111517 ((5E)-2,2,5-trimethyl-7-({7-oxo-7H-furo[3,2-g]chromen-4-yl}oxy)-4-(sulfooxy)hept-5-enoic acid)

Structure for CFc000111517 ((5E)-2,2,5-trimethyl-7-({7-oxo-7H-furo[3,2-g]chromen-4-yl}oxy)-4-(sulfooxy)hept-5-enoic acid)

3D Structure for CFc000111517 ((5E)-2,2,5-trimethyl-7-({7-oxo-7H-furo[3,2-g]chromen-4-yl}oxy)-4-(sulfooxy)hept-5-enoic acid)