Showing Compound Lupiwighteone hydrate 7-glucoside (FDB013371)

Record Information

Version

1.0

Creation date

2010-04-08 22:10:40 UTC

Update date

2019-11-26 03:08:20 UTC

Primary ID

FDB013371

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Lupiwighteone hydrate 7-glucoside

Description

Lupiwighteone hydrate 7-glucoside belongs to the class of organic compounds known as isoflavonoid o-glycosides. These are o-glycosylated derivatives of isoflavonoids, which are natural products derived from 3-phenylchromen-4-one. Lupiwighteone hydrate 7-glucoside has been detected, but not quantified in, pulses. This could make lupiwighteone hydrate 7-glucoside a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Lupiwighteone hydrate 7-glucoside.

CAS Number

Not Available

Structure

MOL SDF PDB SMILES InChI

Synonyms

Predicted Properties

Property	Value	Source
Water Solubility	0.35 g/L	ALOGPS
logP	1.09	ALOGPS
logP	1.47	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	8.64	ChemAxon
pKa (Strongest Basic)	-2.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	186.37 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	129.06 m³·mol⁻¹	ChemAxon
Polarizability	53.11 Å³	ChemAxon
Number of Rings	4	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

C26H30O11

IUPAC name

5-hydroxy-8-(3-hydroxy-3-methylbutyl)-3-(4-hydroxyphenyl)-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one

InChI Identifier

InChI=1S/C26H30O11/c1-26(2,34)8-7-14-17(36-25-23(33)22(32)21(31)18(10-27)37-25)9-16(29)19-20(30)15(11-35-24(14)19)12-3-5-13(28)6-4-12/h3-6,9,11,18,21-23,25,27-29,31-34H,7-8,10H2,1-2H3

InChI Key

TXTMNYOFDDIPOC-UHFFFAOYSA-N

Isomeric SMILES

CC(C)(O)CCC1=C(OC2OC(CO)C(O)C(O)C2O)C=C(O)C2=C1OC=C(C2=O)C1=CC=C(O)C=C1

Average Molecular Weight

518.5098

Monoisotopic Molecular Weight

518.178811802

Classification

Description

Belongs to the class of organic compounds known as isoflavonoid o-glycosides. These are o-glycosylated derivatives of isoflavonoids, which are natural products derived from 3-phenylchromen-4-one.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Isoflavonoids

Sub Class

Isoflavonoid O-glycosides

Direct Parent

Isoflavonoid O-glycosides

Alternative Parents

Substituents

Isoflavonoid-7-o-glycoside
Isoflavonoid o-glycoside
Hydroxyisoflavonoid
Isoflavone
Phenolic glycoside
Hexose monosaccharide
O-glycosyl compound
Chromone
Glycosyl compound
Benzopyran
1-benzopyran
1-hydroxy-2-unsubstituted benzenoid
Pyranone
Phenol
Pyran
Monosaccharide
Oxane
Monocyclic benzene moiety
Benzenoid
Tertiary alcohol
Heteroaromatic compound
Vinylogous acid
Secondary alcohol
Acetal
Oxacycle
Organoheterocyclic compound
Polyol
Alcohol
Hydrocarbon derivative
Organic oxide
Primary alcohol
Organic oxygen compound
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Source:

Food

Biological:

Plant:

Fabaceae

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 60.23%; H 5.83%; O 33.94%	DFC
Melting Point	Not Available
Optical Rotation	[a]20D +5.9 (c, 0.75 in Py aq.)	DFC

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	Lupiwighteone hydrate 7-glucoside, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0pbi-9300730000-2361938fd7aba7da44e1	Spectrum
Predicted GC-MS	Lupiwighteone hydrate 7-glucoside, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0002-6920128000-879d12ff259617e58100	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0f79-0009370000-87b6b7aaaccc98798e70	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-0019100000-849fe4d9f44cd721a05e	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000i-2139000000-b8c110910a5b57da4fa8	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-066r-1208490000-62d1a7c7d5c874acfa99	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4r-1119200000-a666bd54a41f0840a518	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4u-5119000000-6703f259f9793dcec424	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-0103190000-6930d6c4ac6f59d584c1	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001a-0269120000-0916c4745413f6f218e8	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-001a-9265100000-4ce4db55e9b6dfc15d34	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0001190000-046e01f9506fc2c2d96e	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0ap0-1119420000-2662c3b02dd99675a6fb	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-052s-1169100000-38bc7d3e5b1a4266b5fd	2021-09-22	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

Not Available

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

Not Available

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB34813

CRC / DFC (Dictionary of Food Compounds) ID

LJZ22-C:HTO48-L

EAFUS ID

Not Available

Dr. Duke ID

Not Available

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

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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

Showing Compound Lupiwighteone hydrate 7-glucoside (FDB013371)

Structure for FDB013371 (Lupiwighteone hydrate 7-glucoside)