ChemFOnt: Showing chemical card for {5-[(1E)-3-[(26-{[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}hexacosyl)oxy]-3-oxoprop-1-en-1-yl]-2-hydroxyphenyl}oxidanesulfonic acid (CFc000111560)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:31:20 UTC

Chemfont ID

CFc000111560

Molecule Identification

Common Name

{5-[(1E)-3-[(26-{[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}hexacosyl)oxy]-3-oxoprop-1-en-1-yl]-2-hydroxyphenyl}oxidanesulfonic acid

Definition

{5-[(1e)-3-[(26-{[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}hexacosyl)oxy]-3-oxoprop-1-en-1-yl]-2-hydroxyphenyl}oxidanesulfonic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 26-{[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}hexacosyl 3-(3,4-dihydroxyphenyl)prop-2-enoate. 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
{5-[(1E)-3-[(26-{[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}hexacosyl)oxy]-3-oxoprop-1-en-1-yl]-2-hydroxyphenyl}oxidanesulfonate	Generator
{5-[(1E)-3-[(26-{[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}hexacosyl)oxy]-3-oxoprop-1-en-1-yl]-2-hydroxyphenyl}oxidanesulphonate	Generator
{5-[(1E)-3-[(26-{[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}hexacosyl)oxy]-3-oxoprop-1-en-1-yl]-2-hydroxyphenyl}oxidanesulphonic acid	Generator

Chemical Formula

C₄₄H₆₆O₁₁S

Average Molecular Weight

803.06

Monoisotopic Molecular Weight

802.432584119

IUPAC Name

{5-[(1E)-3-[(26-{[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}hexacosyl)oxy]-3-oxoprop-1-en-1-yl]-2-hydroxyphenyl}oxidanesulfonic acid

Traditional Name

{5-[(1E)-3-[(26-{[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}hexacosyl)oxy]-3-oxoprop-1-en-1-yl]-2-hydroxyphenyl}oxidanesulfonic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C44H66O11S/c45-39-29-25-37(35-41(39)47)27-31-43(48)53-33-23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22-24-34-54-44(49)32-28-38-26-30-40(46)42(36-38)55-56(50,51)52/h25-32,35-36,45-47H,1-24,33-34H2,(H,50,51,52)/b31-27?,32-28+

InChI Key

FUOZBFCZWOZGJQ-XJDDKJRYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as coumaric acids and derivatives. These are aromatic compounds containing Aromatic compounds containing a cinnamic acid moiety (or a derivative thereof) hydroxylated at the C2 (ortho-), C3 (meta-), or C4 (para-) carbon atom of the benzene ring.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Cinnamic acids and derivatives

Sub Class

Hydroxycinnamic acids and derivatives

Direct Parent

Coumaric acids and derivatives

Alternative Parents

Substituents

Cinnamic acid ester
Coumaric acid or derivatives
Phenylsulfate
Arylsulfate
Phenoxy compound
Styrene
Catechol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Fatty acid ester
Fatty acyl
Benzenoid
Sulfuric acid ester
Sulfate-ester
Sulfuric acid monoester
Dicarboxylic acid or derivatives
Monocyclic benzene moiety
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Organic sulfuric acid or derivatives
Carboxylic acid ester
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0131151)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	3.7e-05 g/L	ALOGPS
logP	6.62	ALOGPS
logP	14.18	ChemAxon
logS	-7.3	ALOGPS
pKa (Strongest Acidic)	-2.3	ChemAxon
pKa (Strongest Basic)	-4.4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	176.89 Å²	ChemAxon
Rotatable Bond Count	35	ChemAxon
Refractivity	222.34 m³·mol⁻¹	ChemAxon
Polarizability	96.35 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0131151

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 {5-[(1E)-3-[(26-{[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}hexacosyl)oxy]-3-oxoprop-1-en-1-yl]-2-hydroxyphenyl}oxidanesulfonic acid (CFc000111560)

MOL for CFc000111560 ({5-[(1E)-3-[(26-{[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}hexacosyl)oxy]-3-oxoprop-1-en-1-yl]-2-hydroxyphenyl}oxidanesulfonic acid)

3D MOL for CFc000111560 ({5-[(1E)-3-[(26-{[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}hexacosyl)oxy]-3-oxoprop-1-en-1-yl]-2-hydroxyphenyl}oxidanesulfonic acid)

3D SDF for CFc000111560 ({5-[(1E)-3-[(26-{[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}hexacosyl)oxy]-3-oxoprop-1-en-1-yl]-2-hydroxyphenyl}oxidanesulfonic acid)

3D-SDF for CFc000111560 ({5-[(1E)-3-[(26-{[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}hexacosyl)oxy]-3-oxoprop-1-en-1-yl]-2-hydroxyphenyl}oxidanesulfonic acid)

PDB for CFc000111560 ({5-[(1E)-3-[(26-{[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}hexacosyl)oxy]-3-oxoprop-1-en-1-yl]-2-hydroxyphenyl}oxidanesulfonic acid)

3D PDB for CFc000111560 ({5-[(1E)-3-[(26-{[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}hexacosyl)oxy]-3-oxoprop-1-en-1-yl]-2-hydroxyphenyl}oxidanesulfonic acid)

SMILES for CFc000111560 ({5-[(1E)-3-[(26-{[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}hexacosyl)oxy]-3-oxoprop-1-en-1-yl]-2-hydroxyphenyl}oxidanesulfonic acid)

INCHI for CFc000111560 ({5-[(1E)-3-[(26-{[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}hexacosyl)oxy]-3-oxoprop-1-en-1-yl]-2-hydroxyphenyl}oxidanesulfonic acid)

Structure for CFc000111560 ({5-[(1E)-3-[(26-{[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}hexacosyl)oxy]-3-oxoprop-1-en-1-yl]-2-hydroxyphenyl}oxidanesulfonic acid)

3D Structure for CFc000111560 ({5-[(1E)-3-[(26-{[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}hexacosyl)oxy]-3-oxoprop-1-en-1-yl]-2-hydroxyphenyl}oxidanesulfonic acid)