ChemFOnt: Showing chemical card for {4-[(1E)-3-(2,4-dihydroxy-3,6-dioxocyclohexa-1,4-dien-1-yl)-3-oxoprop-1-en-1-yl]phenyl}oxidanesulfonic acid (CFc000107038)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:24:43 UTC

Chemfont ID

CFc000107038

Molecule Identification

Common Name

{4-[(1E)-3-(2,4-dihydroxy-3,6-dioxocyclohexa-1,4-dien-1-yl)-3-oxoprop-1-en-1-yl]phenyl}oxidanesulfonic acid

Definition

{4-[(1e)-3-(2,4-dihydroxy-3,6-dioxocyclohexa-1,4-dien-1-yl)-3-oxoprop-1-en-1-yl]phenyl}oxidanesulfonic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 3,5-dihydroxy-2-[(2e)-3-(4-hydroxyphenyl)prop-2-enoyl]cyclohexa-2,5-diene-1,4-dione. It is generated by Sulfotransferase 1A3 (P0DMM9) and Sulfotransferase enzymes via a -4-O-sulfation-of-phenolic-compound reaction. This -4-O-sulfation-of-phenolic-compound occurs in humans.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
{4-[(1E)-3-(2,4-dihydroxy-3,6-dioxocyclohexa-1,4-dien-1-yl)-3-oxoprop-1-en-1-yl]phenyl}oxidanesulfonate	Generator
{4-[(1E)-3-(2,4-dihydroxy-3,6-dioxocyclohexa-1,4-dien-1-yl)-3-oxoprop-1-en-1-yl]phenyl}oxidanesulphonate	Generator
{4-[(1E)-3-(2,4-dihydroxy-3,6-dioxocyclohexa-1,4-dien-1-yl)-3-oxoprop-1-en-1-yl]phenyl}oxidanesulphonic acid	Generator

Chemical Formula

C₁₅H₁₀O₉S

Average Molecular Weight

366.3

Monoisotopic Molecular Weight

366.004553076

IUPAC Name

{4-[(1E)-3-(2,4-dihydroxy-3,6-dioxocyclohexa-1,4-dien-1-yl)-3-oxoprop-1-en-1-yl]phenyl}oxidanesulfonic acid

Traditional Name

{4-[(1E)-3-(2,4-dihydroxy-3,6-dioxocyclohexa-1,4-dien-1-yl)-3-oxoprop-1-en-1-yl]phenyl}oxidanesulfonic acid

CAS Registry Number

None

SMILES

[H]\C(=C(\[H])C1=CC=C(OS(O)(=O)=O)C=C1)C(=O)C1=C(O)C(=O)C(O)=CC1=O

InChI Identifier

InChI=1S/C15H10O9S/c16-10(13-11(17)7-12(18)14(19)15(13)20)6-3-8-1-4-9(5-2-8)24-25(21,22)23/h1-7,18,20H,(H,21,22,23)/b6-3+

InChI Key

WHVXNJIIZGMQFR-ZZXKWVIFSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylsulfates. Phenylsulfates are compounds containing a sulfuric acid group conjugated to a phenyl group.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Organic sulfuric acids and derivatives

Sub Class

Arylsulfates

Direct Parent

Phenylsulfates

Alternative Parents

Substituents

Phenylsulfate
Phenoxy compound
P-benzoquinone
Quinone
Styrene
Monocyclic benzene moiety
Sulfuric acid monoester
Sulfate-ester
Sulfuric acid ester
Benzenoid
Vinylogous acid
Enone
Acryloyl-group
Alpha,beta-unsaturated ketone
Ketone
Cyclic ketone
Enol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organooxygen compound
Carbonyl group
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0126629)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.031 g/L	ALOGPS
logP	0.42	ALOGPS
logP	1.48	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	-2.1	ChemAxon
pKa (Strongest Basic)	-5.6	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	155.27 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	86.98 m³·mol⁻¹	ChemAxon
Polarizability	32.91 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

HMDB0126629

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB085498

KNApSAcK ID

Not Available

Chemspider ID

74851959

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 {4-[(1E)-3-(2,4-dihydroxy-3,6-dioxocyclohexa-1,4-dien-1-yl)-3-oxoprop-1-en-1-yl]phenyl}oxidanesulfonic acid (CFc000107038)

MOL for CFc000107038 ({4-[(1E)-3-(2,4-dihydroxy-3,6-dioxocyclohexa-1,4-dien-1-yl)-3-oxoprop-1-en-1-yl]phenyl}oxidanesulfonic acid)

3D MOL for CFc000107038 ({4-[(1E)-3-(2,4-dihydroxy-3,6-dioxocyclohexa-1,4-dien-1-yl)-3-oxoprop-1-en-1-yl]phenyl}oxidanesulfonic acid)

3D SDF for CFc000107038 ({4-[(1E)-3-(2,4-dihydroxy-3,6-dioxocyclohexa-1,4-dien-1-yl)-3-oxoprop-1-en-1-yl]phenyl}oxidanesulfonic acid)

3D-SDF for CFc000107038 ({4-[(1E)-3-(2,4-dihydroxy-3,6-dioxocyclohexa-1,4-dien-1-yl)-3-oxoprop-1-en-1-yl]phenyl}oxidanesulfonic acid)

PDB for CFc000107038 ({4-[(1E)-3-(2,4-dihydroxy-3,6-dioxocyclohexa-1,4-dien-1-yl)-3-oxoprop-1-en-1-yl]phenyl}oxidanesulfonic acid)

3D PDB for CFc000107038 ({4-[(1E)-3-(2,4-dihydroxy-3,6-dioxocyclohexa-1,4-dien-1-yl)-3-oxoprop-1-en-1-yl]phenyl}oxidanesulfonic acid)

SMILES for CFc000107038 ({4-[(1E)-3-(2,4-dihydroxy-3,6-dioxocyclohexa-1,4-dien-1-yl)-3-oxoprop-1-en-1-yl]phenyl}oxidanesulfonic acid)

INCHI for CFc000107038 ({4-[(1E)-3-(2,4-dihydroxy-3,6-dioxocyclohexa-1,4-dien-1-yl)-3-oxoprop-1-en-1-yl]phenyl}oxidanesulfonic acid)

Structure for CFc000107038 ({4-[(1E)-3-(2,4-dihydroxy-3,6-dioxocyclohexa-1,4-dien-1-yl)-3-oxoprop-1-en-1-yl]phenyl}oxidanesulfonic acid)

3D Structure for CFc000107038 ({4-[(1E)-3-(2,4-dihydroxy-3,6-dioxocyclohexa-1,4-dien-1-yl)-3-oxoprop-1-en-1-yl]phenyl}oxidanesulfonic acid)