Showing Compound Oolonghomobisflavan B (FDB019226)

Record Information

Version

1.0

Creation date

2010-04-08 22:14:13 UTC

Update date

2019-11-26 03:17:16 UTC

Primary ID

FDB019226

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Oolonghomobisflavan B

Description

Oolonghomobisflavan B belongs to the class of organic compounds known as catechin gallates. These are organic compounds containing a gallate moiety glycosidically linked to a catechin. Oolonghomobisflavan B is found, on average, in the highest concentration within a few different foods, such as teas (Camellia sinensis), red tea, and herbal tea and in a lower concentration in green tea and black tea. This could make oolonghomobisflavan b a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Oolonghomobisflavan B.

CAS Number

126715-88-6

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
8-{[5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-6-yl]methyl}-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoic acid	HMDB

Showing 1 to 1 of 1 entries

Predicted Properties

Property	Value	Source
Water Solubility	0.066 g/L	ALOGPS
logP	3.56	ALOGPS
logP	6.27	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	7.75	ChemAxon
pKa (Strongest Basic)	-5.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	20	ChemAxon
Hydrogen Donor Count	16	ChemAxon
Polar Surface Area	394.74 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	227.17 m³·mol⁻¹	ChemAxon
Polarizability	87.18 Å³	ChemAxon
Number of Rings	8	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Chemical Formula

C45H36O22

IUPAC name

6-{[5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-8-yl]methyl}-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate

InChI Identifier

InChI=1S/C45H36O22/c46-22-12-23(47)20-10-34(65-44(62)16-5-29(53)39(60)30(54)6-16)42(15-3-27(51)38(59)28(52)4-15)67-43(20)19(22)9-18-24(48)13-33-21(36(18)57)11-35(41(64-33)14-1-25(49)37(58)26(50)2-14)66-45(63)17-7-31(55)40(61)32(56)8-17/h1-8,12-13,34-35,41-42,46-61H,9-11H2

InChI Key

FKRUMFFNBGSGGM-UHFFFAOYSA-N

Isomeric SMILES

OC1=CC(=CC(O)=C1O)C1OC2=C(CC1OC(=O)C1=CC(O)=C(O)C(O)=C1)C(O)=C(CC1=C3OC(C(CC3=C(O)C=C1O)OC(=O)C1=CC(O)=C(O)C(O)=C1)C1=CC(O)=C(O)C(O)=C1)C(O)=C2

Average Molecular Weight

928.7541

Monoisotopic Molecular Weight

928.169822836

Classification

Description

Belongs to the class of organic compounds known as catechin gallates. These are organic compounds containing a gallate moiety glycosidically linked to a catechin.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavans

Direct Parent

Catechin gallates

Alternative Parents

Substituents

Catechin gallate
Epigallocatechin
3'-hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Hydroxyflavonoid
Galloyl ester
Gallic acid or derivatives
P-hydroxybenzoic acid alkyl ester
M-hydroxybenzoic acid ester
P-hydroxybenzoic acid ester
Benzoate ester
Chromane
Benzopyran
1-benzopyran
Pyrogallol derivative
Benzenetriol
Benzoic acid or derivatives
Benzoyl
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
Phenol
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Carboxylic acid ester
Carboxylic acid derivative
Polyol
Oxacycle
Ether
Organoheterocyclic compound
Organic oxide
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Biological location:

Subcellular:

Source:

Food

Biological:

Plant

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 58.19%; H 3.91%; O 37.90%	DFC
Melting Point	Not Available
Optical Rotation	[a]26D -205 (c, 1 in Me2CO)	DFC

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Not Available

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-0420239404-02742ae182b87aea296a	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0zmi-0890352300-b9ec02cf571067099ff0	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0fki-0490000000-a4e130db97e740b65d2a	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0300100219-a1e41f732d53973da2bb	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0690-0906310633-c05eec325fb06bb5ba20	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014i-0922130200-aab7a6291bcea0ecf652	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-0002331915-c58dd476b3ec2df1cc94	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0kpr-0501754965-92e72e01e0115824e616	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0fbi-0801129573-651c6ff4f42ebb20c071	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0200000409-f95bfc084cb2e929ad4c	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a6r-0900200464-c597c5b58045450fc5bc	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00or-0900200181-9c764afb977c6298f893	2021-09-25	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

20019477

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

14520995

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB39600

CRC / DFC (Dictionary of Food Compounds) ID

LVR60-E:LVR60-E

EAFUS ID

Not Available

Dr. Duke ID

OOLONGHOMOBISFLAVAN-B

BIGG ID

Not Available

KNApSAcK ID

C00009356

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

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 Oolonghomobisflavan B (FDB019226)

Structure for FDB019226 (Oolonghomobisflavan B)