ContaminantDB: Alatanin C

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

Record Information

Version

1.0

Creation Date

2016-05-26 04:48:48 UTC

Update Date

2016-11-09 01:21:06 UTC

Accession Number

CHEM034297

Identification

Common Name

Alatanin C

Class

Small Molecule

Description

Alatanin C is found in root vegetables. Alatanin C is isolated from tubers of purple yam (Dioscorea alata).

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Cyanidin 3-(6-sinapoylgentiobioside)	HMDB

Chemical Formula

C₃₈H₄₁O₂₀

Average Molecular Mass

817.720 g/mol

Monoisotopic Mass

817.219 g/mol

CAS Registry Number

138688-63-8

IUPAC Name

2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium

Traditional Name

SMILES

COC1=CC(\C=C\C(=O)OCC2OC(OCC3OC(OC4=CC5=C(O)C=C(O)C=C5[O+]=C4C4=CC=C(O)C(O)=C4)C(O)C(O)C3O)C(O)C(O)C2O)=CC(OC)=C1O

InChI Identifier

InChI=1S/C38H40O20/c1-51-23-7-15(8-24(52-2)29(23)44)3-6-28(43)53-13-26-30(45)32(47)34(49)37(57-26)54-14-27-31(46)33(48)35(50)38(58-27)56-25-12-18-20(41)10-17(39)11-22(18)55-36(25)16-4-5-19(40)21(42)9-16/h3-12,26-27,30-35,37-38,45-50H,13-14H2,1-2H3,(H4-,39,40,41,42,43,44)/p+1

InChI Key

UOEASSRAYLSNGX-UHFFFAOYSA-O

Chemical Taxonomy

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
7-hydroxyflavonoid
3'-hydroxyflavonoid
4'-hydroxyflavonoid
Hydroxycinnamic acid
Hydroxycinnamic acid or derivatives
Coumaric acid or derivatives
Cinnamic acid or derivatives
Cinnamic acid
Disaccharide
O-glycosyl compound
Glycosyl compound
Dimethoxybenzene
Benzopyran
M-dimethoxybenzene
1-benzopyran
Methoxyphenol
Anisole
Methoxybenzene
Catechol
Styrene
Phenoxy compound
Phenol ether
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
Oxane
Heteroaromatic compound
Vinylogous acid
Secondary alcohol
Ether
Monocarboxylic acid or derivatives
Acetal
Oxacycle
Organoheterocyclic compound
Carboximidic acid
Carboxylic acid derivative
Polyol
Alcohol
Organic oxide
Carbonyl group
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Organic cation
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	0.22 g/L	ALOGPS
logP	2.3	ALOGPS
logP	1.18	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	6.39	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	317.35 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	203.15 m³·mol⁻¹	ChemAxon
Polarizability	79.11 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 GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_1) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_2) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_3) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_4) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_5) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_6) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_7) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_8) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_9) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_10) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_11) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0090110100-3c35fe277005c75cb4f4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-0190000000-4937240bf06a7731f6e7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0079-0790000000-556bd3c90c94e4d8649b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0frj-0080900550-644014bc45e450367ae4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-0090200110-aeb2e8bbeaabacb93835	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0079-0491200000-f31df0ad31e1f41e38f3	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

HMDB0041163

FooDB ID

FDB021053

Phenol Explorer ID

Not Available

KNApSAcK ID

C00006807

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

74976944

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.

Alatanin C (CHEM034297)

Structure for CHEM034297: Alatanin C