Showing Compound Kaempferol 3-(2G-p-coumaroylrutinoside) (FDB016676)

Record Information

Version

1.0

Creation date

2010-04-08 22:12:34 UTC

Update date

2019-11-26 03:13:36 UTC

Primary ID

FDB016676

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Kaempferol 3-(2G-p-coumaroylrutinoside)

Description

Kaempferol 2G-coumaroylrutinoside 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 2G-coumaroylrutinoside has been detected, but not quantified in, nuts. This could make kaempferol 2g-coumaroylrutinoside a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Kaempferol 2G-coumaroylrutinoside.

CAS Number

78510-18-6

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
2-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-4,5-dihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-3-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoic acid	Generator
3,4',5,7-Tetrahydroxyflavone 3-O-[a-L-rhamnopyranosyl-(1->6)-[4-hydroxycinnamoyl-(->4)]-b-D-glucopyranoside]	manual
Kaempferol 2G-coumaroylrutinoside	db_source
Kaempferol 3-(2G-p-coumaroylrutinoside)	manual
Kaempferol 3-[a-L-rhamnosyl-(1->6)-[4-hydroxycinnamoyl-(->4)]-b-D-glucoside]	manual
Kaempferol 3-[a-L-rhamnosyl-(1->6)-[p-coumaroyl-(->4)]-b-D-glucoside]	manual
Kaempferol 3-O-[a-L-rhamnopyranosyl-(1->6)-[4-hydroxycinnamoyl-(->4)]-b-D-glucopyranoside]	manual

Showing 1 to 7 of 7 entries

Predicted Properties

Property	Value	Source
Water Solubility	0.37 g/L	ALOGPS
logP	2.19	ALOGPS
logP	2.17	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	6.43	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	271.59 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	179.71 m³·mol⁻¹	ChemAxon
Polarizability	73.17 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

C36H36O17

IUPAC name

2-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-4,5-dihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-3-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoate

InChI Identifier

InChI=1S/C36H36O17/c1-15-26(42)29(45)31(47)35(49-15)48-14-23-27(43)30(46)34(52-24(41)11-4-16-2-7-18(37)8-3-16)36(51-23)53-33-28(44)25-21(40)12-20(39)13-22(25)50-32(33)17-5-9-19(38)10-6-17/h2-13,15,23,26-27,29-31,34-40,42-43,45-47H,14H2,1H3/b11-4+

InChI Key

GOLQQIJBGPATQF-NYYWCZLTSA-N

Isomeric SMILES

CC1OC(OCC2OC(OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC=C(O)C=C3)C(OC(=O)\C=C\C3=CC=C(O)C=C3)C(O)C2O)C(O)C(O)C1O

Average Molecular Weight

740.6608

Monoisotopic Molecular Weight

740.195249726

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

Flavonoid-3-o-glycoside
Hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Flavone
Coumaric acid ester
Hydroxycinnamic acid or derivatives
Cinnamic acid or derivatives
Coumaric acid or derivatives
Cinnamic acid ester
Glycosyl compound
O-glycosyl compound
Chromone
Disaccharide
Benzopyran
1-benzopyran
Styrene
Pyranone
Fatty acid ester
Phenol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Pyran
Oxane
Fatty acyl
Monocyclic benzene moiety
Heteroaromatic compound
Vinylogous acid
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
Secondary alcohol
Acetal
Organoheterocyclic compound
Carboxylic acid derivative
Oxacycle
Polyol
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic oxygen compound
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

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 58.38%; H 4.90%; O 36.72%	DFC
Melting Point	Not Available
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	Kaempferol 3-(2G-p-coumaroylrutinoside), TMS_1_1, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Kaempferol 3-(2G-p-coumaroylrutinoside), TMS_1_2, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Kaempferol 3-(2G-p-coumaroylrutinoside), TMS_1_3, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Kaempferol 3-(2G-p-coumaroylrutinoside), TMS_1_4, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Kaempferol 3-(2G-p-coumaroylrutinoside), TMS_1_5, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Kaempferol 3-(2G-p-coumaroylrutinoside), TMS_1_6, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Kaempferol 3-(2G-p-coumaroylrutinoside), TMS_1_7, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Kaempferol 3-(2G-p-coumaroylrutinoside), TMS_1_8, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Kaempferol 3-(2G-p-coumaroylrutinoside), TMS_1_9, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Kaempferol 3-(2G-p-coumaroylrutinoside), TMS_2_1, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Kaempferol 3-(2G-p-coumaroylrutinoside), TMS_2_2, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Kaempferol 3-(2G-p-coumaroylrutinoside), TMS_2_3, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Kaempferol 3-(2G-p-coumaroylrutinoside), TMS_2_4, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Kaempferol 3-(2G-p-coumaroylrutinoside), TMS_2_5, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Kaempferol 3-(2G-p-coumaroylrutinoside), TMS_2_6, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Kaempferol 3-(2G-p-coumaroylrutinoside), TMS_2_7, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Kaempferol 3-(2G-p-coumaroylrutinoside), TMS_2_8, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Kaempferol 3-(2G-p-coumaroylrutinoside), TMS_2_9, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Kaempferol 3-(2G-p-coumaroylrutinoside), TMS_2_10, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Kaempferol 3-(2G-p-coumaroylrutinoside), TMS_2_11, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Kaempferol 3-(2G-p-coumaroylrutinoside), TMS_2_12, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Kaempferol 3-(2G-p-coumaroylrutinoside), TMS_2_13, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Kaempferol 3-(2G-p-coumaroylrutinoside), TMS_2_14, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Kaempferol 3-(2G-p-coumaroylrutinoside), TMS_2_15, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Kaempferol 3-(2G-p-coumaroylrutinoside), TMS_2_16, 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	splash10-000i-0590150600-86b6042e7020aaba36d3	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-0390110000-5d838528db3f3c880c4f	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000i-1490100000-e6a4a97ef124ccf61f43	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-01p9-2950150500-efd64445c7de13a300f8	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-01pa-1960010100-2cfcd01e9655210c0a3b	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-01pa-1950000000-e416f71f2d736c425d47	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0090000200-f0bfdb909e691a7d5623	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000o-0090000900-8890456a1faacc097ed3	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000i-0090000000-03ec6f5113b2bb58d5cf	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0000000900-d8ccb94de6ef7bd08564	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-0050000900-db9fa91cfbb4347e49a7	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001r-0090000000-5aeb62f9cac2bab5e74b	2021-09-24	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

HMDB37577

CRC / DFC (Dictionary of Food Compounds) ID

BFG98-E:KSJ06-Y

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 Kaempferol 3-(2G-p-coumaroylrutinoside) (FDB016676)

Structure for FDB016676 (Kaempferol 3-(2G-p-coumaroylrutinoside))