ChemFOnt: Showing chemical card for 3-[3,4-dihydroxy-5-(3-methylbut-2-en-1-yl)phenyl]-2-(sulfooxy)propanoic acid (CFc000113696)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:34:28 UTC

Chemfont ID

CFc000113696

Molecule Identification

Common Name

3-[3,4-dihydroxy-5-(3-methylbut-2-en-1-yl)phenyl]-2-(sulfooxy)propanoic acid

Definition

3-[3,4-dihydroxy-5-(3-methylbut-2-en-1-yl)phenyl]-2-(sulfooxy)propanoic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 3-[3,4-dihydroxy-5-(3-methylbut-2-en-1-yl)phenyl]-2-hydroxypropanoic 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
3-[3,4-Dihydroxy-5-(3-methylbut-2-en-1-yl)phenyl]-2-(sulfooxy)propanoate	Generator
3-[3,4-Dihydroxy-5-(3-methylbut-2-en-1-yl)phenyl]-2-(sulphooxy)propanoate	Generator
3-[3,4-Dihydroxy-5-(3-methylbut-2-en-1-yl)phenyl]-2-(sulphooxy)propanoic acid	Generator

Chemical Formula

C₁₄H₁₈O₈S

Average Molecular Weight

346.35

Monoisotopic Molecular Weight

346.072238714

IUPAC Name

3-[3,4-dihydroxy-5-(3-methylbut-2-en-1-yl)phenyl]-2-(sulfooxy)propanoic acid

Traditional Name

3-[3,4-dihydroxy-5-(3-methylbut-2-en-1-yl)phenyl]-2-(sulfooxy)propanoic acid

CAS Registry Number

None

SMILES

CC(C)=CCC1=C(O)C(O)=CC(CC(OS(O)(=O)=O)C(O)=O)=C1

InChI Identifier

InChI=1S/C14H18O8S/c1-8(2)3-4-10-5-9(6-11(15)13(10)16)7-12(14(17)18)22-23(19,20)21/h3,5-6,12,15-16H,4,7H2,1-2H3,(H,17,18)(H,19,20,21)

InChI Key

DRPYKWAEXFYKAO-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylpropanoic acids. Phenylpropanoic acids are compounds with a structure containing a benzene ring conjugated to a propanoic acid.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Phenylpropanoic acids

Sub Class

Not Available

Direct Parent

Phenylpropanoic acids

Alternative Parents

Substituents

3-phenylpropanoic-acid
Catechol
1-hydroxy-2-unsubstituted benzenoid
Phenol
1-hydroxy-4-unsubstituted benzenoid
Monocyclic benzene moiety
Sulfuric acid monoester
Sulfate-ester
Alkyl sulfate
Sulfuric acid ester
Benzenoid
Organic sulfuric acid or derivatives
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Carboxylic acid
Organic oxide
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Carbonyl group
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0133287)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.61 g/L	ALOGPS
logP	0.42	ALOGPS
logP	2.36	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	-2	ChemAxon
pKa (Strongest Basic)	-6.3	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	141.36 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	81.66 m³·mol⁻¹	ChemAxon
Polarizability	33.27 Å³	ChemAxon
Number of Rings	1	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

HMDB0133287

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB090335

KNApSAcK ID

Not Available

Chemspider ID

74853254

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131837222

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 3-[3,4-dihydroxy-5-(3-methylbut-2-en-1-yl)phenyl]-2-(sulfooxy)propanoic acid (CFc000113696)

MOL for CFc000113696 (3-[3,4-dihydroxy-5-(3-methylbut-2-en-1-yl)phenyl]-2-(sulfooxy)propanoic acid)

3D MOL for CFc000113696 (3-[3,4-dihydroxy-5-(3-methylbut-2-en-1-yl)phenyl]-2-(sulfooxy)propanoic acid)

3D SDF for CFc000113696 (3-[3,4-dihydroxy-5-(3-methylbut-2-en-1-yl)phenyl]-2-(sulfooxy)propanoic acid)

3D-SDF for CFc000113696 (3-[3,4-dihydroxy-5-(3-methylbut-2-en-1-yl)phenyl]-2-(sulfooxy)propanoic acid)

PDB for CFc000113696 (3-[3,4-dihydroxy-5-(3-methylbut-2-en-1-yl)phenyl]-2-(sulfooxy)propanoic acid)

3D PDB for CFc000113696 (3-[3,4-dihydroxy-5-(3-methylbut-2-en-1-yl)phenyl]-2-(sulfooxy)propanoic acid)

SMILES for CFc000113696 (3-[3,4-dihydroxy-5-(3-methylbut-2-en-1-yl)phenyl]-2-(sulfooxy)propanoic acid)

INCHI for CFc000113696 (3-[3,4-dihydroxy-5-(3-methylbut-2-en-1-yl)phenyl]-2-(sulfooxy)propanoic acid)

Structure for CFc000113696 (3-[3,4-dihydroxy-5-(3-methylbut-2-en-1-yl)phenyl]-2-(sulfooxy)propanoic acid)

3D Structure for CFc000113696 (3-[3,4-dihydroxy-5-(3-methylbut-2-en-1-yl)phenyl]-2-(sulfooxy)propanoic acid)