Showing Compound Kaempferol 3-(2G-apiosylrobinobioside) (FDB019407)

Record Information

Version

1.0

Creation date

2010-04-08 22:14:20 UTC

Update date

2019-11-26 03:17:27 UTC

Primary ID

FDB019407

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Kaempferol 3-(2G-apiosylrobinobioside)

Description

Kaempferol 3-(2G-apiosylrobinobioside) belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position. Kaempferol 3-(2G-apiosylrobinobioside) has been detected, but not quantified in, a few different foods, such as breakfast cereal, cereals and cereal products, and quinoas (Chenopodium quinoa). This could make kaempferol 3-(2g-apiosylrobinobioside) a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Kaempferol 3-(2G-apiosylrobinobioside).

CAS Number

132185-73-0

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Showing 1 to 4 of 4 entries

Predicted Properties

Property	Value	Source
Water Solubility	5.77 g/L	ALOGPS
logP	-0.43	ALOGPS
logP	-1.8	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	6.43	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	304.21 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	164.83 m³·mol⁻¹	ChemAxon
Polarizability	69.48 Å³	ChemAxon
Number of Rings	6	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

C32H38O19

IUPAC name

3-[(3-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one

InChI Identifier

InChI=1S/C32H38O19/c1-11-19(37)22(40)24(42)29(47-11)45-8-17-20(38)23(41)27(51-31-28(43)32(44,9-33)10-46-31)30(49-17)50-26-21(39)18-15(36)6-14(35)7-16(18)48-25(26)12-2-4-13(34)5-3-12/h2-7,11,17,19-20,22-24,27-31,33-38,40-44H,8-10H2,1H3

InChI Key

PXDYLXHBUIPSMK-UHFFFAOYSA-N

Isomeric SMILES

CC1OC(OCC2OC(OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC=C(O)C=C3)C(OC3OCC(O)(CO)C3O)C(O)C2O)C(O)C(O)C1O

Average Molecular Weight

726.6327

Monoisotopic Molecular Weight

726.200729034

Classification

Description

Belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-3-O-glycosides

Alternative Parents

Substituents

Oligosaccharide
Flavonoid-3-o-glycoside
Hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Flavone
O-glycosyl compound
Glycosyl compound
Chromone
1-benzopyran
Benzopyran
1-hydroxy-2-unsubstituted benzenoid
Phenol
Pyranone
1-hydroxy-4-unsubstituted benzenoid
Monocyclic benzene moiety
Oxane
Pyran
Benzenoid
Heteroaromatic compound
Vinylogous acid
Tetrahydrofuran
Tertiary alcohol
Secondary alcohol
Acetal
Organoheterocyclic compound
Oxacycle
Polyol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Alcohol
Primary alcohol
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:

Poaceae

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 52.89%; H 5.27%; O 41.83%	DFC
Melting Point	Not Available
Optical Rotation	[a]D -67 (c, 0.1 in MeOH)	DFC

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	Kaempferol 3-(2G-apiosylrobinobioside), TMS_1_1, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Kaempferol 3-(2G-apiosylrobinobioside), TMS_1_2, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Kaempferol 3-(2G-apiosylrobinobioside), TMS_1_3, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Kaempferol 3-(2G-apiosylrobinobioside), TMS_1_4, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Kaempferol 3-(2G-apiosylrobinobioside), TMS_1_5, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Kaempferol 3-(2G-apiosylrobinobioside), TMS_1_6, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Kaempferol 3-(2G-apiosylrobinobioside), TMS_1_7, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Kaempferol 3-(2G-apiosylrobinobioside), TMS_1_8, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Kaempferol 3-(2G-apiosylrobinobioside), TMS_1_9, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Kaempferol 3-(2G-apiosylrobinobioside), TMS_1_10, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Kaempferol 3-(2G-apiosylrobinobioside), TMS_1_11, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Kaempferol 3-(2G-apiosylrobinobioside), TMS_2_1, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Kaempferol 3-(2G-apiosylrobinobioside), TMS_2_2, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Kaempferol 3-(2G-apiosylrobinobioside), TMS_2_3, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Kaempferol 3-(2G-apiosylrobinobioside), TMS_2_4, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Kaempferol 3-(2G-apiosylrobinobioside), TMS_2_5, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Kaempferol 3-(2G-apiosylrobinobioside), TMS_2_6, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Kaempferol 3-(2G-apiosylrobinobioside), TMS_2_7, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Kaempferol 3-(2G-apiosylrobinobioside), TMS_2_8, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Kaempferol 3-(2G-apiosylrobinobioside), TMS_2_9, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Kaempferol 3-(2G-apiosylrobinobioside), TMS_2_10, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Kaempferol 3-(2G-apiosylrobinobioside), TMS_2_11, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Kaempferol 3-(2G-apiosylrobinobioside), TMS_2_12, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Kaempferol 3-(2G-apiosylrobinobioside), TMS_2_13, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Kaempferol 3-(2G-apiosylrobinobioside), TMS_2_14, 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	splash10-002r-0290181500-4a80886db9d9cfbc0848	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-0190230000-515857544839e32994d7	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052r-1491110000-a9d93f4ed0b46d3000d0	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004s-2960283600-fd9d056116aff52d4799	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000j-1970031100-47d4d8a8d06a4c1afe93	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-000i-2970000000-ffcd27caaedd831e69e2	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0090000200-fffc87a2e6d11f800236	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0050-0090000900-426d25a879e29100e6f4	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000i-0090000000-03ec6f5113b2bb58d5cf	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0000000900-c375d5ce21c12c56557e	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-0050000900-c1de2f46fe04d545b283	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001i-0090000000-359e061632972cc0aa4e	2021-09-23	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

4577007

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

5465152

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB39759

CRC / DFC (Dictionary of Food Compounds) ID

CNT95-D:LXN98-P

EAFUS ID

Not Available

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

C00005204

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

— Shinbo, Y., et al. 'KNApSAcK: a comprehensive species-metabolite relationship database.' Plant Metabolomics. Springer Berlin Heidelberg, 2006. 165-181.

Showing Compound Kaempferol 3-(2G-apiosylrobinobioside) (FDB019407)

Structure for FDB019407 (Kaempferol 3-(2G-apiosylrobinobioside))