Showing Compound 3-Ferulylpelargonidin 5-glucoside (FDB017302)

Record Information

Version

1.0

Creation date

2010-04-08 22:13:00 UTC

Update date

2019-11-26 03:14:37 UTC

Primary ID

FDB017302

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

3-Ferulylpelargonidin 5-glucoside

Description

3-Ferulylpelargonidin 5-glucoside belongs to the class of organic compounds known as anthocyanidin-5-o-glycosides. These are phenolic compounds containing one anthocyanidin moiety which is O-glycosidically linked to a carbohydrate moiety at the C5-position. 3-Ferulylpelargonidin 5-glucoside has been detected, but not quantified in, root vegetables. This could make 3-ferulylpelargonidin 5-glucoside a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 3-Ferulylpelargonidin 5-glucoside.

CAS Number

100595-04-8

Structure

MOL SDF PDB SMILES InChI

Synonyms

Predicted Properties

Property	Value	Source
Water Solubility	0.024 g/L	ALOGPS
logP	3.23	ALOGPS
logP	3.19	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	6.64	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	208.74 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	162.29 m³·mol⁻¹	ChemAxon
Polarizability	59.83 Å³	ChemAxon
Number of Rings	5	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

C31H29O13

IUPAC name

7-hydroxy-3-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-2-(4-hydroxyphenyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium

InChI Identifier

InChI=1S/C31H28O13/c1-40-23-10-15(2-8-20(23)35)3-9-26(36)41-24-13-19-21(42-30(24)16-4-6-17(33)7-5-16)11-18(34)12-22(19)43-31-29(39)28(38)27(37)25(14-32)44-31/h2-13,25,27-29,31-32,37-39H,14H2,1H3,(H2-,33,34,35,36)/p+1

InChI Key

GZUZYVPUPAMAAX-UHFFFAOYSA-O

Isomeric SMILES

COC1=CC(\C=C\C(=O)OC2=CC3=C(OC4OC(CO)C(O)C(O)C4O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)=CC=C1O

Average Molecular Weight

609.5542

Monoisotopic Molecular Weight

609.160816014

Classification

Description

Belongs to the class of organic compounds known as anthocyanidin-5-o-glycosides. These are phenolic compounds containing one anthocyanidin moiety which is O-glycosidically linked to a carbohydrate moiety at the C5-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Anthocyanidin-5-O-glycosides

Alternative Parents

Substituents

Anthocyanidin-5-o-glycoside
Hydroxyflavonoid
4'-hydroxyflavonoid
7-hydroxyflavonoid
Anthocyanidin
Phenolic glycoside
Hydroxycinnamic acid or derivatives
Hexose monosaccharide
Coumaric acid or derivatives
Cinnamic acid ester
Cinnamic acid or derivatives
Glycosyl compound
O-glycosyl compound
Methoxyphenol
1-benzopyran
Benzopyran
Styrene
Phenoxy compound
Phenol ether
Anisole
Methoxybenzene
Alkyl aryl ether
Fatty acid ester
Phenol
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Oxane
Fatty acyl
Monosaccharide
Monocyclic benzene moiety
Heteroaromatic compound
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Secondary alcohol
Carboxylic acid ester
Monocarboxylic acid or derivatives
Ether
Polyol
Carboxylic acid derivative
Oxacycle
Acetal
Organoheterocyclic compound
Primary alcohol
Organooxygen compound
Organic oxide
Carbonyl group
Organic oxygen compound
Hydrocarbon derivative
Alcohol
Organic cation
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 61.08%; H 4.80%; O 34.12%	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	3-Ferulylpelargonidin 5-glucoside, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0abc-9300080000-e5b436b298931f67c45e	Spectrum
Predicted GC-MS	3-Ferulylpelargonidin 5-glucoside, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0829-7910116000-deec45850ee6b41e8cf5	Spectrum
Predicted GC-MS	3-Ferulylpelargonidin 5-glucoside, TMS_1_2, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	3-Ferulylpelargonidin 5-glucoside, TMS_1_3, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	3-Ferulylpelargonidin 5-glucoside, TMS_1_4, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	3-Ferulylpelargonidin 5-glucoside, TMS_1_5, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	3-Ferulylpelargonidin 5-glucoside, TMS_1_6, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	3-Ferulylpelargonidin 5-glucoside, TMS_1_7, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	3-Ferulylpelargonidin 5-glucoside, TMS_2_1, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	3-Ferulylpelargonidin 5-glucoside, TMS_2_2, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	3-Ferulylpelargonidin 5-glucoside, TMS_2_3, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	3-Ferulylpelargonidin 5-glucoside, TMS_2_4, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	3-Ferulylpelargonidin 5-glucoside, TMS_2_5, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	3-Ferulylpelargonidin 5-glucoside, TMS_2_6, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	3-Ferulylpelargonidin 5-glucoside, TMS_2_7, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	3-Ferulylpelargonidin 5-glucoside, TMS_2_8, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	3-Ferulylpelargonidin 5-glucoside, TMS_2_9, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	3-Ferulylpelargonidin 5-glucoside, TMS_2_10, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	3-Ferulylpelargonidin 5-glucoside, TMS_2_11, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	3-Ferulylpelargonidin 5-glucoside, TMS_2_12, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	3-Ferulylpelargonidin 5-glucoside, TMS_2_13, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	3-Ferulylpelargonidin 5-glucoside, TMS_2_14, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	3-Ferulylpelargonidin 5-glucoside, TMS_2_15, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	3-Ferulylpelargonidin 5-glucoside, TMS_2_16, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	3-Ferulylpelargonidin 5-glucoside, TMS_2_17, 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	splash10-03di-0100009000-899615743eef06d41ba0	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-02ta-1530049000-1af6fbf639f67f0deb51	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03dl-4910000000-d19e31f036ed447e4f86	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-1200009000-21730e54d468b330622a	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-5600009000-6bc59294d42e43ae9e20	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0596-9200000000-4c9c0bbc4ca5e9e70cf9	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-052e-0300984000-60d00a780167d834144b	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00kb-0101920000-03a5a2a842c1cb364aa9	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0002-6832941000-36e50d07185fc642e282	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

HMDB38088

CRC / DFC (Dictionary of Food Compounds) ID

HGV59-L:KXB16-W

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

No data available in table

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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 3-Ferulylpelargonidin 5-glucoside (FDB017302)

Structure for FDB017302 (3-Ferulylpelargonidin 5-glucoside)