Bovine Metabolome Database: Showing metabocard for 7-{4-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-3,5-dihydroxyphenyl}-6,11-dihydroxy-3-(hydroxymethyl)-2λ⁴,8-dioxatricyclo[7.3.1.0⁵,¹³]trideca-1,3,5(13),6,9,11-hexaen-2-ylium (BMDB0096251)

Identification Taxonomy Physical properties Pathways Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2020-03-10 17:03:41 UTC

Update Date

2020-03-13 22:44:01 UTC

BMDB ID

BMDB0096251

Secondary Accession Numbers

BMDB96251

Metabolite Identification

Common Name

7-{4-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-3,5-dihydroxyphenyl}-6,11-dihydroxy-3-(hydroxymethyl)-2λ⁴,8-dioxatricyclo[7.3.1.0⁵,¹³]trideca-1,3,5(13),6,9,11-hexaen-2-ylium

Description

7-{4-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-3,5-dihydroxyphenyl}-6,11-dihydroxy-3-(hydroxymethyl)-2λ⁴,8-dioxatricyclo[7.3.1.0⁵,¹³]trideca-1,3,5(13),6,9,11-hexaen-2-ylium belongs to the class of organic compounds known as flavonoid o-glucuronides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to glucuronic acid. Based on a literature review very few articles have been published on 7-{4-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-3,5-dihydroxyphenyl}-6,11-dihydroxy-3-(hydroxymethyl)-2λ⁴,8-dioxatricyclo[7.3.1.0⁵,¹³]trideca-1,3,5(13),6,9,11-hexaen-2-ylium.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₂₄H₂₁O₁₄

Average Molecular Weight

533.417

Monoisotopic Molecular Weight

533.092581776

IUPAC Name

7-{4-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-3,5-dihydroxyphenyl}-6,11-dihydroxy-3-(hydroxymethyl)-2lambda4,8-dioxatricyclo[7.3.1.0^{5,13}]trideca-1,3,5(13),6,9,11-hexaen-2-ylium

Traditional Name

7-{4-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-3,5-dihydroxyphenyl}-6,11-dihydroxy-3-(hydroxymethyl)-2lambda4,8-dioxatricyclo[7.3.1.0^{5,13}]trideca-1,3,5(13),6,9,11-hexaen-2-ylium

CAS Registry Number

Not Available

SMILES

OCC1=CC2=C3C(OC(=C2O)C2=CC(O)=C(OC4OC(C(O)C(O)C4O)C(O)=O)C(O)=C2)=CC(O)=CC3=[O+]1

InChI Identifier

InChI=1S/C24H20O14/c25-6-9-5-10-15-13(35-9)3-8(26)4-14(15)36-20(16(10)29)7-1-11(27)21(12(28)2-7)37-24-19(32)17(30)18(31)22(38-24)23(33)34/h1-5,17-19,22,24-25,30-32H,6H2,(H4-,26,27,28,29,33,34)/p+1

InChI Key

FGUCDHOZSHGQFX-UHFFFAOYSA-O

Chemical Taxonomy

Description

belongs to the class of organic compounds known as flavonoid o-glucuronides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to glucuronic acid.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid O-glucuronides

Alternative Parents

Substituents

Flavonoid-4p-o-glucuronide
Hydroxyflavonoid
3'-hydroxyflavonoid
3-hydroxyflavonoid
7-hydroxyflavonoid
Phenolic glycoside
O-glucuronide
1-o-glucuronide
Glucuronic acid or derivatives
O-glycosyl compound
Glycosyl compound
1-benzopyran
Benzopyran
Phenoxy compound
Resorcinol
Phenol ether
1-hydroxy-4-unsubstituted benzenoid
Phenol
Beta-hydroxy acid
1-hydroxy-2-unsubstituted benzenoid
Hydroxy acid
Benzenoid
Monosaccharide
Monocyclic benzene moiety
Pyran
Oxane
Heteroaromatic compound
Secondary alcohol
Monocarboxylic acid or derivatives
Carboxylic acid
Acetal
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Polyol
Organic oxygen compound
Organic oxide
Carbonyl group
Organooxygen compound
Primary alcohol
Aromatic alcohol
Alcohol
Hydrocarbon derivative
Organic cation
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Status

Expected but not Quantified

Origin

Not Available

Biofunction

Not Available

Application

Not Available

Cellular locations

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	0.69	ALOGPS
logP	-1.6	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	2.82	ChemAxon
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	239.97 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	133.26 m³·mol⁻¹	ChemAxon
Polarizability	50.72 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive	splash10-0bti-9300057000-603b5a4962c1dc29108d	View in MoNA
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-9003440000-224b75b02ac423bec1b8	View in MoNA
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_1) - 70eV, Positive	Not Available	View in JSpectraViewer
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_2) - 70eV, Positive	Not Available	View in JSpectraViewer
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_3) - 70eV, Positive	Not Available	View in JSpectraViewer
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_4) - 70eV, Positive	Not Available	View in JSpectraViewer
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_5) - 70eV, Positive	Not Available	View in JSpectraViewer
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_6) - 70eV, Positive	Not Available	View in JSpectraViewer
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_7) - 70eV, Positive	Not Available	View in JSpectraViewer
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_8) - 70eV, Positive	Not Available	View in JSpectraViewer
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_1) - 70eV, Positive	Not Available	View in JSpectraViewer
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_2) - 70eV, Positive	Not Available	View in JSpectraViewer
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_3) - 70eV, Positive	Not Available	View in JSpectraViewer
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_4) - 70eV, Positive	Not Available	View in JSpectraViewer
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_5) - 70eV, Positive	Not Available	View in JSpectraViewer
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_6) - 70eV, Positive	Not Available	View in JSpectraViewer
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_8) - 70eV, Positive	Not Available	View in JSpectraViewer
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_9) - 70eV, Positive	Not Available	View in JSpectraViewer
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_10) - 70eV, Positive	Not Available	View in JSpectraViewer
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_11) - 70eV, Positive	Not Available	View in JSpectraViewer
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_12) - 70eV, Positive	Not Available	View in JSpectraViewer
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_13) - 70eV, Positive	Not Available	View in JSpectraViewer
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_14) - 70eV, Positive	Not Available	View in JSpectraViewer
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_15) - 70eV, Positive	Not Available	View in JSpectraViewer
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_16) - 70eV, Positive	Not Available	View in JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-0009020000-11ead2d8e9ae654acd44	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-0109000000-5c8a26fd4c8b4d40cb6a	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014i-0309000000-912d832c9ca9e4de3b4d	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-0209140000-aa1e6eb605099653fbd9	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-0109000000-c15864eb24c46c5daca9	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-01p5-0469010000-bbbc40623ecf571b0fbf	View in MoNA

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Pathways

Not Available

Name	SMPDB/Pathwhiz	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

External Links

HMDB ID

HMDB0124758

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB083681

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for 7-{4-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-3,5-dihydroxyphenyl}-6,11-dihydroxy-3-(hydroxymethyl)-2λ⁴,8-dioxatricyclo[7.3.1.0⁵,¹³]trideca-1,3,5(13),6,9,11-hexaen-2-ylium (BMDB0096251)

Structure for BMDB0096251 (7-{4-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-3,5-dihydroxyphenyl}-6,11-dihydroxy-3-(hydroxymethyl)-2λ⁴,8-dioxatricyclo[7.3.1.0⁵,¹³]trideca-1,3,5(13),6,9,11-hexaen-2-ylium)