Showing Compound 6-Gingesulfonic acid (FDB018490)

Record Information

Version

1.0

Creation date

2010-04-08 22:13:45 UTC

Update date

2019-11-26 03:16:14 UTC

Primary ID

FDB018490

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

6-Gingesulfonic acid

Description

6-Gingesulfonic acid, also known as 6-gingesulfonate, belongs to the class of organic compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety. 6-Gingesulfonic acid has been detected, but not quantified in, gingers (Zingiber officinale) and herbs and spices. This could make 6-gingesulfonic acid a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 6-Gingesulfonic acid.

CAS Number

145937-21-9

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
1-(4-Hydroxy-3-methoxyphenyl)-3-oxodecane-5-sulfonate	HMDB
1-(4-Hydroxy-3-methoxyphenyl)-3-oxodecane-5-sulphonate	HMDB
1-(4-Hydroxy-3-methoxyphenyl)-3-oxodecane-5-sulphonic acid	HMDB
6-Gingesulfonate	Generator
6-Gingesulfonic acid	MeSH
6-Gingesulphonate	Generator
6-Gingesulphonic acid	Generator

Showing 1 to 7 of 7 entries

Predicted Properties

Property	Value	Source
Water Solubility	0.12 g/L	ALOGPS
logP	1.29	ALOGPS
logP	3.48	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	-0.87	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	100.9 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	91.63 m³·mol⁻¹	ChemAxon
Polarizability	37.82 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

Chemical Formula

C17H26O6S

IUPAC name

1-(4-hydroxy-3-methoxyphenyl)-3-oxodecane-5-sulfonic acid

InChI Identifier

InChI=1S/C17H26O6S/c1-3-4-5-6-15(24(20,21)22)12-14(18)9-7-13-8-10-16(19)17(11-13)23-2/h8,10-11,15,19H,3-7,9,12H2,1-2H3,(H,20,21,22)

InChI Key

UGTSZVWDFDIWIG-UHFFFAOYSA-N

Isomeric SMILES

CCCCCC(CC(=O)CCC1=CC(OC)=C(O)C=C1)S(O)(=O)=O

Average Molecular Weight

358.45

Monoisotopic Molecular Weight

358.145009254

Classification

Description

Belongs to the class of organic compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Methoxyphenol
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Monocyclic benzene moiety
Alkanesulfonic acid
Sulfonyl
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Organosulfonic acid
Ketone
Ether
Organooxygen compound
Organic oxygen compound
Organosulfur compound
Organic oxide
Hydrocarbon derivative
Carbonyl group
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Source:

Food

Biological:

Plant

Biological location:

Subcellular:

Cytoplasm

Cell and elements:

Extracellular

Role

Biological role:

Nutrient

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Not Available
Charge	Not Available
Density	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	C 56.96%; H 7.31%; O 26.78%; S 8.95%	DFC
Melting Point	Not Available
Optical Rotation	[a]D -1 (MeOH)	DFC

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	6-Gingesulfonic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-004i-7931000000-1dc4f1904dcf591311ce	Spectrum
Predicted GC-MS	6-Gingesulfonic acid, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0ul0-9384200000-dc534250acd4cbecb648	Spectrum
Predicted GC-MS	6-Gingesulfonic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-0119000000-96e9101232a94c822699	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0550-2932000000-ac74e62a1d116f9b20b7	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052n-8920000000-398f7196327f6a94183c	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0119000000-568e7c972c0e733670da	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-055f-3923000000-688ad5925ef7367b75df	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-005c-3900000000-3ca4c3aea0c6162b3b6d	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0209000000-68e52caf52abb2389026	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-9111000000-1031b3b1ed3b759f2ab4	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001i-9410000000-c72ec7ccc2723b2caa0f	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-0669000000-1d58f1386dc9e72f3a52	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-08i9-2951000000-104bbed190e7879cf99a	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0fe0-2910000000-2e97e5cbc7d643533d34	2021-09-23	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

112684

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

126890

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB38999

CRC / DFC (Dictionary of Food Compounds) ID

LLD60-U:LLD60-U

EAFUS ID

Not Available

Dr. Duke ID

6-GINGESULFONIC-ACID

BIGG ID

Not Available

KNApSAcK ID

C00036619

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

Not Available

SuperScent ID

Not Available

Wikipedia ID

Not Available

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

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Food	Content Range	Average	Reference

Ginger	Expected but not quantified	Not Available	DUKE, KNAPSACK

Showing 1 to 1 of 1 entries

Biological Effects and Interactions

Health Effects / Bioactivities

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Descriptor	ID	Definition	Reference
anti ulcer	49201	One of various classes of drugs with different action mechanisms used to treat or ameliorate peptic ulcer or irritation of the gastrointestinal tract.	DUKE

Showing 1 to 1 of 1 entries

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Not Available