ContaminantDB: Brevifolincarboxylic acid 9-sulfate

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-25 23:04:47 UTC

Update Date

2016-11-09 01:18:17 UTC

Accession Number

CHEM026563

Identification

Common Name

Brevifolincarboxylic acid 9-sulfate

Class

Small Molecule

Description

Brevifolincarboxylic acid 9-sulfate is found in fruits. Brevifolincarboxylic acid 9-sulfate is a constituent of Punica granatum (pomegranate)

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Brevifolincarboxylate 9-sulfate	Generator
Brevifolincarboxylate 9-sulphate	Generator
Brevifolincarboxylic acid 9-sulfuric acid	Generator
Brevifolincarboxylic acid 9-sulphuric acid	Generator
Brevifolin carboxylic acid-10-monosulfate	HMDB
Brevifolin carboxylic acid-10-monosulphate	HMDB
7,8-Dihydroxy-3,5-dioxo-9-(sulfooxy)-1H,2H,3H,5H-cyclopenta[c]isochromene-1-carboxylate	Generator
7,8-Dihydroxy-3,5-dioxo-9-(sulphooxy)-1H,2H,3H,5H-cyclopenta[c]isochromene-1-carboxylate	Generator
7,8-Dihydroxy-3,5-dioxo-9-(sulphooxy)-1H,2H,3H,5H-cyclopenta[c]isochromene-1-carboxylic acid	Generator

Chemical Formula

C₁₃H₈O₁₁S

Average Molecular Mass

372.261 g/mol

Monoisotopic Mass

371.979 g/mol

CAS Registry Number

Not Available

IUPAC Name

7,8-dihydroxy-3,5-dioxo-9-(sulfooxy)-1H,2H,3H,5H-cyclopenta[c]isochromene-1-carboxylic acid

Traditional Name

7,8-dihydroxy-3,5-dioxo-9-(sulfooxy)-1H,2H-cyclopenta[c]isochromene-1-carboxylic acid

SMILES

OC(=O)C1CC(=O)C2=C1C1=C(OS(O)(=O)=O)C(O)=C(O)C=C1C(=O)O2

InChI Identifier

InChI=1S/C13H8O11S/c14-5-2-4-8(11(9(5)16)24-25(20,21)22)7-3(12(17)18)1-6(15)10(7)23-13(4)19/h2-3,14,16H,1H2,(H,17,18)(H,20,21,22)

InChI Key

FOTVSXFSPLKLQZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as isocoumarins and derivatives. These are polycyclic compounds containing an isochromane which bears a ketone at the carbon C1.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Isocoumarins and derivatives

Sub Class

Not Available

Direct Parent

Isocoumarins and derivatives

Alternative Parents

Substituents

Isocoumarin
Benzopyran
Arylsulfate
2-benzopyran
Aryl alkyl ketone
Aryl ketone
1-hydroxy-2-unsubstituted benzenoid
Pyranone
Pyran
Benzenoid
Sulfuric acid ester
Sulfate-ester
Sulfuric acid monoester
Organic sulfuric acid or derivatives
Heteroaromatic compound
Ketone
Lactone
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Organic oxide
Carbonyl group
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	4.49 g/L	ALOGPS
logP	-0.18	ALOGPS
logP	0.59	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	-2.6	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	184.73 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	77.02 m³·mol⁻¹	ChemAxon
Polarizability	30.19 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0ufr-0095000000-f95ce51ee4556bd9f0e4	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positive	splash10-00di-6015790000-f6dafcbf1d95df15822d	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_3_3) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS ("Brevifolincarboxylic acid 9-sulfate,3TBDMS,#3" TMS) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0fk9-0009000000-01dc1aae012511526061	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0ufs-0059000000-e1049b163227c05ab657	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-01rj-1495000000-0cf40b5dbf7357fd6bd8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00fr-0019000000-3f49a466bb861141788e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0095-1095000000-c6c4a63fdbb7d87ccd62	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0002-6191000000-f04002a7a6938ff7b3dd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0fk9-0009000000-81dd6f642b6ddde1b8c4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0092-0096000000-963f8361b42ecf181d48	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-002b-0090000000-ff36a79224c07c5ea349	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00fr-0009000000-8cab2e7f810bf0ec88cc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-0009000000-3a6e0887e2c61ad67402	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0002-1191000000-51ef8099d26164f59141	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

HMDB0031592

FooDB ID

FDB008222

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

35013374

ChEBI ID

Not Available

PubChem Compound ID

131751176

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.

2. Navindra P. Seeram et al., â€œSection 1, Chapter 1 - Pomegranate Phytochemicals,â€ in Pomegranates: ancient roots to modern medicine (CRC Press, 2006), 3-30. [Structure]

Brevifolincarboxylic acid 9-sulfate (CHEM026563)

Structure for CHEM026563: Brevifolincarboxylic acid 9-sulfate