CAS 153-18-4|Rutin trihydrate|2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-4H-chromen-4-one|rutin|Rutoside|Rutin|Eldri...

General Information

Structure

Molecular Formula

C₂₇H₃₀O₁₆

Molecular Mass

610.5175

Exact Mass

610.15338488

Charge

InChI

InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3

InChIKey

IKGXIBQEEMLURG-UHFFFAOYSA-N

Canonic Smiles

Oc1cc(O)c2c(c1)oc(c(c2=O)OC1OC(COC2OC(C)C(C(C2O)O)O)C(C(C1O)O)O)c1ccc(c(c1)O)O

Isomeric Smiles

CC1C(C(C(C(O1)OCC1C(C(C(C(O1)Oc1c(oc2cc(cc(c2c1=O)O)O)c1cc(c(cc1)O)O)O)O)O)O)O)O

Calculated Properties

JChem

Acid pKa

6.4339614

H Acceptors

H Donor

LogD (pH = 5.5)

-0.91626626

LogD (pH = 7.4)

-1.8846226

Log P

-0.868761

Molar Refractivity

140.1451

Polarizability

55.293434

Polar Surface Area

265.52

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Academic Data

Commercial Catalog

Data Source

Names and Identifiers

Synonyms

Rutin trihydrateRutosideRutinEldrinViolaquercitrinGlobularicitrinSophorinBirutanPhytomelinBirutan ForteVitamin PNSC 9220RutosidMelin3-[[6-O-(6-Deoxy-α-L-mannopyranosyl)-β-D-glucopyranosyl]oxy]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-1-benzopyran-4-oneRutabionIlixathinRutinic Acid

IUPAC name

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

IUPAC Traditional name

rutin

Names and Identifiers

Registration numbers

ATC CODE

C05CA01

Unique Ingredient Identifier

Wikipedia Title

Chemspider ID

CAS Number

DrugBank ID

PubChem CID

KEGG ID

PubChem SID

Registration numbers

Properties

Safety Information

NFPA704

RTECS

VM2975000

MSDS Link

Download link

Storage Condition

Hygroscopic, -20°C Freezer, Under Inert Atmosphere

Product Information

Certificate of Analysis

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Properties

Related Proteins

No Data Available

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Molecular Spectra

No Data Available

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Molecule Details

Wikipedia

Rutin

TRC

R701800

Found in many plants, especially the buckwheat plant. Identity with Ilixanthin. Capillary protectant. Rutin is colored brown by tobacco enzyme under experimental conditions.

Molecule Details

References

PubChem Literature

From Data Sources

• Harrison, et al.: J. Am. Pharm. Assoc., 39, 557 (1950)

• Humphreys, et al.: Econ. Bot., 18, 195 (1950)

• Khalifa, T.I., et al.: Anal. Profiles Drug Subs., 12, 623 (1983).

References

Bioactivity

PubChem BioAssay

Bioactivity

Data Source

Academic Data

Commercial Catalog

Names and Identifiers

Synonyms

IUPAC name

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

IUPAC Traditional name

rutin

Registration numbers

ATC CODE

C05CA01

Unique Ingredient Identifier

Wikipedia Title

Chemspider ID

CAS Number

DrugBank ID

PubChem CID

KEGG ID

PubChem SID

Molecule Details

Rutin

R701800

Found in many plants, especially the buckwheat plant. Identity with Ilixanthin. Capillary protectant. Rutin is colored brown by tobacco enzyme under experimental conditions.

References

PubChem Literature

From Data Sources

• Harrison, et al.: J. Am. Pharm. Assoc., 39, 557 (1950)

• Humphreys, et al.: Econ. Bot., 18, 195 (1950)

• Khalifa, T.I., et al.: Anal. Profiles Drug Subs., 12, 623 (1983).

Bioactivity

PubChem BioAssay

Properties

Safety Information

NFPA704

RTECS

VM2975000

MSDS Link

Download link

Storage Condition

Hygroscopic, -20°C Freezer, Under Inert Atmosphere

Product Information

Certificate of Analysis

Download link

Molecule

ID:129338