Showing Compound 1-O-Galloylglycerol (FDB018705)

Record Information

Version

1.0

Creation date

2010-04-08 22:13:53 UTC

Update date

2019-11-26 03:16:31 UTC

Primary ID

FDB018705

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

1-O-Galloylglycerol

Description

1-O-Galloylglycerol belongs to the class of organic compounds known as galloyl esters. These are organic compounds that contain an ester derivative of 3,4,5-trihydroxybenzoic acid. 1-O-Galloylglycerol has been detected, but not quantified in, garden rhubarbs (Rheum rhabarbarum) and green vegetables. This could make 1-O-galloylglycerol a potential biomarker for the consumption of these foods. Based on a literature review a small amount of articles have been published on 1-O-Galloylglycerol.

CAS Number

87087-60-3

Structure

MOL SDF PDB SMILES InChI

Synonyms

Predicted Properties

Property	Value	Source
Water Solubility	3.82 g/L	ALOGPS
logP	-0.62	ALOGPS
logP	-0.25	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	8.11	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	127.45 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	56.28 m³·mol⁻¹	ChemAxon
Polarizability	22.83 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

C10H12O7

IUPAC name

2,3-dihydroxypropyl 3,4,5-trihydroxybenzoate

InChI Identifier

InChI=1S/C10H12O7/c11-3-6(12)4-17-10(16)5-1-7(13)9(15)8(14)2-5/h1-2,6,11-15H,3-4H2

InChI Key

PDEQYQCQYAQJPN-UHFFFAOYSA-N

Isomeric SMILES

OCC(O)COC(=O)C1=CC(O)=C(O)C(O)=C1

Average Molecular Weight

244.1981

Monoisotopic Molecular Weight

244.058302738

Classification

Description

Belongs to the class of organic compounds known as galloyl esters. These are organic compounds that contain an ester derivative of 3,4,5-trihydroxybenzoic acid.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Galloyl esters

Alternative Parents

Substituents

Galloyl ester
P-hydroxybenzoic acid alkyl ester
M-hydroxybenzoic acid ester
P-hydroxybenzoic acid ester
Benzoate ester
Pyrogallol derivative
Benzenetriol
Benzoyl
Phenol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Glycerolipid
Secondary alcohol
1,2-diol
Carboxylic acid ester
Monocarboxylic acid or derivatives
Polyol
Carboxylic acid derivative
Organic oxygen compound
Organooxygen compound
Primary alcohol
Hydrocarbon derivative
Organic oxide
Alcohol
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

Show entries

Search:

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 49.18%; H 4.95%; O 45.86%	DFC
Melting Point	Mp 188-190°	DFC
Optical Rotation	[a]20D +3.1 (c, 0.45 in MeOH)	DFC

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	1-O-Galloylglycerol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0udi-9800000000-1ea2442e365d08818cdd	Spectrum
Predicted GC-MS	1-O-Galloylglycerol, 5 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-01b9-4249080000-71636fa09594b4b7b552	Spectrum
Predicted GC-MS	1-O-Galloylglycerol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	1-O-Galloylglycerol, 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	splash10-004j-5590000000-b397088935eff902432f	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-9640000000-c877810f94caed5d02e0	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0zi0-7900000000-c52e6ff56731479d7d3f	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00kf-2970000000-ef7a859519c213e9502c	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-016r-3910000000-4118d0d6f9e41c841e98	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00or-4900000000-bed3c4b537e33aca4e7b	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0f6t-0690000000-3aadd5a25d057c7242c0	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0pdi-2920000000-1c0d45807132ba1fdd38	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0zi0-6900000000-8a08838ff1a20746fd00	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00mo-0980000000-10010af470b42dbe2491	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0fvi-0900000000-6e99d3f1e9c50faf0d9f	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-05xr-8900000000-0c6df28e29e4dc0af29f	2021-09-23	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

4476324

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

5317465

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB39177

CRC / DFC (Dictionary of Food Compounds) ID

LML29-M:LML29-M

EAFUS ID

Not Available

Dr. Duke ID

1-O-GALLOYL-GLYCEROL

BIGG ID

Not Available

KNApSAcK ID

Not Available

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

Show entries

Search:

Food	Content Range	Average	Reference

Processing...

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Not Available

Files

MSDS

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).

Showing Compound 1-O-Galloylglycerol (FDB018705)

Structure for FDB018705 (1-O-Galloylglycerol)