Identification

PhytoHub ID
PHUB000722
Name
Rutin
Synonyms
  • Quercetin 3-O-rhamnosyl-glucoside
  • Quercetin 3-O-rutinoside
CAS Number
Not Available
Average Mass
610.521
Monoisotopic Mass
610.153384886
Chemical Formula
C27H30O16
IUPAC Name
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-({[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}chromen-4-one
InChI Key
IKGXIBQEEMLURG-GGFYDIPBSA-N
InChI Identifier
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/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m1/s1
SMILES
C[C@H]1O[C@H](OC[C@@H]2O[C@H](OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC(O)=C(O)C=C3)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O
Structure

Calculated Properties

Solubility (ALOGPS)
3.54e+00 g/l
LogS (ALOGPS)
-2.24
LogP (ALOGPS)
0.15
Hydrogen Acceptors
16
Hydrogen Donors
10
Rotatable Bond Count
6
Polar Surface Area
265.52
Refractivity
140.14510000000004
Polarizability
57.35343693719763
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-3.6764969324490426
pKa (strongest acidic)
6.372405087704667
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Taxonomy

Family
Polyphenols
Class
Flavonoids
Sub-class
Flavonols

Spectra

Record IDSourceDescriptionView
BML00101MassBankLC-ESI-QTOF Spectrum - 10 ev, unspecifiedView Spectra
BML00113MassBankLC-ESI-QTOF Spectrum - 20 ev, unspecifiedView Spectra
BML00125MassBankLC-ESI-QTOF Spectrum - 40 ev, unspecifiedView Spectra
BML00133MassBankLC-ESI-QTOF Spectrum - 10 ev, unspecifiedView Spectra
BML00141MassBankLC-ESI-QTOF Spectrum - 20 ev, unspecifiedView Spectra
BML00148MassBankLC-ESI-QTOF Spectrum - 40 ev, unspecifiedView Spectra
BML82115MassBankLC-ESI-QTOF Spectrum - -, unspecifiedView Spectra
BML82116MassBankLC-ESI-QTOF Spectrum - -, unspecifiedView Spectra
CE000136MassBankLC-ESI-ITFT Spectrum - 35eV, unspecifiedView Spectra
CE000137MassBankLC-ESI-ITFT Spectrum - 45eV, unspecifiedView Spectra
CE000138MassBankLC-ESI-ITFT Spectrum - 55eV, unspecifiedView Spectra
CE000139MassBankLC-ESI-ITFT Spectrum - 70eV, unspecifiedView Spectra
CE000140MassBankLC-ESI-ITFT Spectrum - -, unspecifiedView Spectra
FIO00588MassBankLC-ESI-QTOF Spectrum - 10 eV, unspecifiedView Spectra
FIO00589MassBankLC-ESI-QTOF Spectrum - 20 eV, unspecifiedView Spectra
FIO00590MassBankLC-ESI-QTOF Spectrum - 30 eV, unspecifiedView Spectra
FIO00591MassBankLC-ESI-QTOF Spectrum - 40 eV, unspecifiedView Spectra
FIO00592MassBankLC-ESI-QTOF Spectrum - 50 eV, unspecifiedView Spectra
FIO00593MassBankLC-ESI-QTOF Spectrum - 10 eV, unspecifiedView Spectra
FIO00594MassBankLC-ESI-QTOF Spectrum - 20 eV, unspecifiedView Spectra
FIO00595MassBankLC-ESI-QTOF Spectrum - 30 eV, unspecifiedView Spectra
FIO00596MassBankLC-ESI-QTOF Spectrum - 40 eV, unspecifiedView Spectra
FIO00597MassBankLC-ESI-QTOF Spectrum - 50 eV, unspecifiedView Spectra
JP000631MassBankEI-B Spectrum - -, [M]+*View Spectra
PB001341MassBankLC-ESI-QTOF Spectrum - 10 eV, unspecifiedView Spectra
PB001342MassBankLC-ESI-QTOF Spectrum - 25 eV, unspecifiedView Spectra
PB001343MassBankLC-ESI-QTOF Spectrum - 40 eV, unspecifiedView Spectra
PB001344MassBankLC-ESI-QTOF Spectrum - 70 eV, unspecifiedView Spectra
PB006201MassBankLC-ESI-QTOF Spectrum - 10 eV, unspecifiedView Spectra
PB006202MassBankLC-ESI-QTOF Spectrum - 15 eV, unspecifiedView Spectra
PB006203MassBankLC-ESI-QTOF Spectrum - 20 eV, unspecifiedView Spectra
PS045401ReSpectN/A Spectrum - 10, [M+H]+View Spectra
PS045402ReSpectN/A Spectrum - 20, [M+H]+View Spectra
PS045403ReSpectN/A Spectrum - 30, [M+H]+View Spectra
PS045404ReSpectN/A Spectrum - 40, [M+H]+View Spectra
PS045405ReSpectN/A Spectrum - 50, [M+H]+View Spectra
PS045406ReSpectN/A Spectrum - 60, [M+H]+View Spectra
PS045407ReSpectN/A Spectrum - 10, [M-H]-View Spectra
PS045408ReSpectN/A Spectrum - 20, [M-H]-View Spectra
PS045409ReSpectN/A Spectrum - 30, [M-H]-View Spectra
PS045410ReSpectN/A Spectrum - 40, [M-H]-View Spectra
PS045411ReSpectN/A Spectrum - 50, [M-H]-View Spectra
PS045412ReSpectN/A Spectrum - 60, [M-H]-View Spectra
TY000246MassBankLC-ESI-ITTOF Spectrum - -, unspecifiedView Spectra
TY000247MassBankLC-ESI-ITTOF Spectrum - -, unspecifiedView Spectra
TY000248MassBankLC-ESI-ITTOF Spectrum - -, unspecifiedView Spectra

Food Sources

NameGroup
Apple juiceBeverages, Non-alcoholic PublicationsShow
ApricotFruit, Drupes PublicationsShow
AsparagusVegetables, Other vegetables PublicationsShow
Black teaTeas and herbal teas PublicationsShow
BlackberryFruit, Berries PublicationsShow
Cherry tomatoVegetables, Fruit vegetables PublicationsShow
Green teaTeas and herbal teas PublicationsShow
Olive, blackFruit, Drupes PublicationsShow
Sweet cherryFruit, Drupes PublicationsShow

Metabolism

PrecursorMetaboliteSpeciesBiofluidsFormulaMonoisotopic mass
Rutin 3',4'-Dihydroxyphenylacetic acidhumanurineC8H8O4168.042258744 Publications
Rutin Homovanillic acidhumanurineC9H10O4182.057908808 Publications
Rutin QuercetinhumanurineC15H10O7302.042652674 Publications
Rutin 3'-Hydroxyphenylacetic acidhumanurineC8H8O3152.047344122 Publications
Rutin 3-Hydroxyhippuric acidhumanurineC9H9NO4195.053157781 Publications
Rutin 4-Hydroxyhippuric acidhumanurineC9H9NO4195.053157781 Publications
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