ChemFOnt: Showing chemical card for {3-[(6E)-3-oxo-7-phenylhepta-4,6-dien-1-yl]phenyl}oxidanesulfonic acid (CFc000114334)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:35:24 UTC

Chemfont ID

CFc000114334

Molecule Identification

Common Name

{3-[(6E)-3-oxo-7-phenylhepta-4,6-dien-1-yl]phenyl}oxidanesulfonic acid

Definition

{3-[(6e)-3-oxo-7-phenylhepta-4,6-dien-1-yl]phenyl}oxidanesulfonic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of (6e)-1-(3-hydroxyphenyl)-7-phenylhepta-4,6-dien-3-one. It is generated by Sulfotransferase 1A3 (P0DMM9) and Sulfotransferase enzymes via a -3-O-sulfation-of-phenolic-compound reaction. This -3-O-sulfation-of-phenolic-compound occurs in humans.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
{3-[(6E)-3-oxo-7-phenylhepta-4,6-dien-1-yl]phenyl}oxidanesulfonate	Generator
{3-[(6E)-3-oxo-7-phenylhepta-4,6-dien-1-yl]phenyl}oxidanesulphonate	Generator
{3-[(6E)-3-oxo-7-phenylhepta-4,6-dien-1-yl]phenyl}oxidanesulphonic acid	Generator

Chemical Formula

C₁₉H₁₈O₅S

Average Molecular Weight

358.41

Monoisotopic Molecular Weight

358.087494854

IUPAC Name

{3-[(6E)-3-oxo-7-phenylhepta-4,6-dien-1-yl]phenyl}oxidanesulfonic acid

Traditional Name

{3-[(6E)-3-oxo-7-phenylhepta-4,6-dien-1-yl]phenyl}oxidanesulfonic acid

CAS Registry Number

None

SMILES

[H]C(\C([H])=C(/[H])C1=CC=CC=C1)=C([H])C(=O)CCC1=CC(OS(O)(=O)=O)=CC=C1

InChI Identifier

InChI=1S/C19H18O5S/c20-18(11-5-4-9-16-7-2-1-3-8-16)14-13-17-10-6-12-19(15-17)24-25(21,22)23/h1-12,15H,13-14H2,(H,21,22,23)/b9-4+,11-5?

InChI Key

KMPSLITUBQTSHY-ANPCEVTQSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as linear diarylheptanoids. These are diarylheptanoids with an open heptane chain. The two aromatic rings are linked only by the heptane chain.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Diarylheptanoids

Sub Class

Linear diarylheptanoids

Direct Parent

Linear diarylheptanoids

Alternative Parents

Substituents

Linear 1,7-diphenylheptane skeleton
Phenylsulfate
Arylsulfate
Phenoxy compound
Styrene
Monocyclic benzene moiety
Benzenoid
Sulfuric acid ester
Sulfate-ester
Sulfuric acid monoester
Acryloyl-group
Enone
Organic sulfuric acid or derivatives
Alpha,beta-unsaturated ketone
Ketone
Organic oxide
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Carbonyl group
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0133925)

Plant

Plant (HMDB: HMDB0133925)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.0012 g/L	ALOGPS
logP	1.6	ALOGPS
logP	4.49	ChemAxon
logS	-5.5	ALOGPS
pKa (Strongest Acidic)	-2	ChemAxon
pKa (Strongest Basic)	-4.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	80.67 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	98.23 m³·mol⁻¹	ChemAxon
Polarizability	36.84 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

HMDB0133925

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB090951

KNApSAcK ID

Not Available

Chemspider ID

74853495

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 {3-[(6E)-3-oxo-7-phenylhepta-4,6-dien-1-yl]phenyl}oxidanesulfonic acid (CFc000114334)

MOL for CFc000114334 ({3-[(6E)-3-oxo-7-phenylhepta-4,6-dien-1-yl]phenyl}oxidanesulfonic acid)

3D MOL for CFc000114334 ({3-[(6E)-3-oxo-7-phenylhepta-4,6-dien-1-yl]phenyl}oxidanesulfonic acid)

3D SDF for CFc000114334 ({3-[(6E)-3-oxo-7-phenylhepta-4,6-dien-1-yl]phenyl}oxidanesulfonic acid)

3D-SDF for CFc000114334 ({3-[(6E)-3-oxo-7-phenylhepta-4,6-dien-1-yl]phenyl}oxidanesulfonic acid)

PDB for CFc000114334 ({3-[(6E)-3-oxo-7-phenylhepta-4,6-dien-1-yl]phenyl}oxidanesulfonic acid)

3D PDB for CFc000114334 ({3-[(6E)-3-oxo-7-phenylhepta-4,6-dien-1-yl]phenyl}oxidanesulfonic acid)

SMILES for CFc000114334 ({3-[(6E)-3-oxo-7-phenylhepta-4,6-dien-1-yl]phenyl}oxidanesulfonic acid)

INCHI for CFc000114334 ({3-[(6E)-3-oxo-7-phenylhepta-4,6-dien-1-yl]phenyl}oxidanesulfonic acid)

Structure for CFc000114334 ({3-[(6E)-3-oxo-7-phenylhepta-4,6-dien-1-yl]phenyl}oxidanesulfonic acid)

3D Structure for CFc000114334 ({3-[(6E)-3-oxo-7-phenylhepta-4,6-dien-1-yl]phenyl}oxidanesulfonic acid)