ContaminantDB: 15-Epibetanidin 5-[E-feruloyl-(->3)-apiosyl-(1->2)-glucoside]

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-26 03:59:59 UTC

Update Date

2016-11-09 01:20:52 UTC

Accession Number

CHEM033198

Identification

Common Name

15-Epibetanidin 5-[E-feruloyl-(->3)-apiosyl-(1->2)-glucoside]

Class

Small Molecule

Description

15-Epibetanidin 5-[E-feruloyl-(->3)-apiosyl-(1->2)-glucoside] is found in fruits. 15-Epibetanidin 5-[E-feruloyl-(->3)-apiosyl-(1->2)-glucoside] is a pigment from Phytolacca americana (pokeberry).

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₃₉H₄₂N₂O₂₀

Average Molecular Mass

858.752 g/mol

Monoisotopic Mass

858.233 g/mol

CAS Registry Number

Not Available

IUPAC Name

(1Z)-2-carboxy-1-{2-[(4E)-2,6-dicarboxy-1,2,3,4-tetrahydropyridin-4-ylidene]ethylidene}-5-[(4,5-dihydroxy-3-{[3-hydroxy-4-(hydroxymethyl)-4-{[(2E)-3-(3-methoxy-4-oxidophenyl)prop-2-enoyl]oxy}oxolan-2-yl]oxy}-6-(hydroxymethyl)oxan-2-yl)oxy]-6-hydroxy-2,3-dihydro-1H-1λ⁵-indol-1-ylium

Traditional Name

(1Z)-2-carboxy-1-{2-[(4E)-2,6-dicarboxy-2,3-dihydro-1H-pyridin-4-ylidene]ethylidene}-5-[(4,5-dihydroxy-3-{[3-hydroxy-4-(hydroxymethyl)-4-{[(2E)-3-(3-methoxy-4-oxidophenyl)prop-2-enoyl]oxy}oxolan-2-yl]oxy}-6-(hydroxymethyl)oxan-2-yl)oxy]-6-hydroxy-2,3-dihydro-1H-1λ⁵-indol-1-ylium

SMILES

COC1=C([O-])C=CC(\C=C\C(=O)OC2(CO)COC(OC3C(O)C(O)C(CO)OC3OC3=C(O)C=C4C(CC(C(O)=O)\[N+]4=C\C=C4/CC(NC(=C4)C(O)=O)C(O)=O)=C3)C2O)=C1

InChI Identifier

InChI=1S/C39H42N2O20/c1-56-26-10-17(2-4-24(26)44)3-5-29(46)61-39(15-43)16-57-38(33(39)49)60-32-31(48)30(47)28(14-42)59-37(32)58-27-12-19-11-23(36(54)55)41(22(19)13-25(27)45)7-6-18-8-20(34(50)51)40-21(9-18)35(52)53/h2-8,10,12-13,21,23,28,30-33,37-38,42-43,47-49H,9,11,14-16H2,1H3,(H5,44,45,46,50,51,52,53,54,55)

InChI Key

TWFHWAJPRJAJTL-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as betacyanins and derivatives. These are organic compounds containing a glycoside of indolium-2-carboxylic acid attached, with the nitrogen ring of the indolium ring attached to an ethylpyridine-2,6-dicarboxylic acid derivative. Betacyanins are red nitrogenous pigments found in certain plants, such as beetroots.

Kingdom

Organic compounds

Super Class

Alkaloids and derivatives

Class

Betalains

Sub Class

Betacyanins and derivatives

Direct Parent

Betacyanins and derivatives

Alternative Parents

Substituents

Betacyanin
Phenolic glycoside
Tetracarboxylic acid or derivatives
Cinnamic acid or derivatives
Coumaric acid or derivatives
Indolecarboxylic acid
Indolecarboxylic acid derivative
Cinnamic acid ester
Disaccharide
Glycosyl compound
O-glycosyl compound
Alpha-amino acid
Alpha-amino acid or derivatives
Indole or derivatives
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
Styrene
1-hydroxy-2-unsubstituted benzenoid
Fatty acid ester
Alkyl aryl ether
Phenoxide
Tetrahydropyridine
Fatty acyl
Oxane
Monocyclic benzene moiety
Benzenoid
Hydropyridine
Enoate ester
Tetrahydrofuran
Alpha,beta-unsaturated carboxylic ester
Shiff base
Secondary alcohol
Amino acid or derivatives
Carboxylic acid ester
Amino acid
Organoheterocyclic compound
Acetal
Secondary amine
Organic 1,3-dipolar compound
Carboxylic acid derivative
Carboxylic acid
Secondary aliphatic amine
Enamine
Ether
Propargyl-type 1,3-dipolar organic compound
Azacycle
Oxacycle
Primary alcohol
Organonitrogen compound
Amine
Organic oxygen compound
Organopnictogen compound
Organic nitrogen compound
Organic oxide
Alcohol
Organooxygen compound
Organic zwitterion
Carbonyl group
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.11 g/L	ALOGPS
logP	0.68	ALOGPS
logP	-4.1	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	1.46	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	20	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	343.83 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	224.1 m³·mol⁻¹	ChemAxon
Polarizability	84.31 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	0	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-0000001090-5e6181e39cf40ac5f866	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0gb9-0000000090-c69ee64b0fbd336bdd3f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0mi6-9312122160-e38549f90c100e0db9e6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0000000090-28f099f97eeed4df00a2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0aor-3000000090-abf780b36cc19adaa57d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-052f-9110000010-3fe7275c0c5863320daf	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0f6x-0406160190-5f7702c4828fa8c29f6c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-0508039010-da67ab49fae434ee2fae	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052b-4902010010-e718a5b5bd3beb9e9907	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-052r-0309001060-0645a762e569976ea004	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-0903020130-4cf7bad6246319d7ae0c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0532-0902000120-acf37bcfa461a3e1a8e6	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

HMDB0039899

FooDB ID

FDB019559

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

131752750

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.

15-Epibetanidin 5-[E-feruloyl-(->3)-apiosyl-(1->2)-glucoside] (CHEM033198)

Structure for CHEM033198: 15-Epibetanidin 5-[E-feruloyl-(->3)-apiosyl-(1->2)-glucoside]