Rutin
precursor
Showing entry for Rutin
Identification
- PhytoHub ID
- PHUB000722
- Name
- Rutin
- Systematic Name
- Not Available
- Synonyms
- Birutan
- Quercetin 3-O-rhamnosyl-glucoside
- Quercetin 3-O-rutinoside
- Quercetin 3-rutinoside
- Rutinic acid
- Rutoside
- Sophorin
- Vitamin P
- 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}-4H-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
- 57.35343693719867
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- -3.676496932449043
- pKa (strongest acidic)
- 6.372405087704667
- Number of Rings
- 5
- Rule of Five
- No
- Bioavailability
- No
- Ghose Filter
- No
- Veber's Rule
- No
- MDDR-like Rule
- Yes
Taxonomy as Food Phytochemical
- Family
- Polyphenols
- Class
- Flavonoids
- Sub-class
- Flavonols
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Flavonoids
- Super-class
- Phenylpropanoids and polyketides
- Sub-class
- Flavonoid glycosides
- Direct Parent Name
- Flavonoid-3-O-glycosides
- Alternative Parent Names
- ["1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "3'-hydroxyflavonoids", "4'-hydroxyflavonoids", "5-hydroxyflavonoids", "7-hydroxyflavonoids", "Acetals", "Benzene and substituted derivatives", "Catechols", "Chromones", "Disaccharides", "Flavones", "Heteroaromatic compounds", "Hydrocarbon derivatives", "O-glycosyl compounds", "Organic oxides", "Oxacyclic compounds", "Oxanes", "Polyols", "Pyranones and derivatives", "Secondary alcohols", "Vinylogous acids"]
- External Descriptor Annotations
- Not Available
- Substituent Names
- ["1-benzopyran", "1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "3'-hydroxyflavonoid", "4'-hydroxyflavonoid", "5-hydroxyflavonoid", "7-hydroxyflavonoid", "Acetal", "Alcohol", "Aromatic heteropolycyclic compound", "Benzenoid", "Benzopyran", "Catechol", "Chromone", "Disaccharide", "Flavone", "Flavonoid-3-o-glycoside", "Glycosyl compound", "Heteroaromatic compound", "Hydrocarbon derivative", "Hydroxyflavonoid", "Monocyclic benzene moiety", "O-glycosyl compound", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Oxane", "Phenol", "Polyol", "Pyran", "Pyranone", "Secondary alcohol", "Vinylogous acid"]
Spectra from Online Resources
Record ID | Source | Description | View |
---|---|---|---|
BML00101 | MassBank | LC-ESI-QTOF Spectrum - 10 ev, unspecified | View Spectra |
BML00113 | MassBank | LC-ESI-QTOF Spectrum - 20 ev, unspecified | View Spectra |
BML00125 | MassBank | LC-ESI-QTOF Spectrum - 40 ev, unspecified | View Spectra |
BML00133 | MassBank | LC-ESI-QTOF Spectrum - 10 ev, unspecified | View Spectra |
BML00141 | MassBank | LC-ESI-QTOF Spectrum - 20 ev, unspecified | View Spectra |
BML00148 | MassBank | LC-ESI-QTOF Spectrum - 40 ev, unspecified | View Spectra |
BML82115 | MassBank | LC-ESI-QTOF Spectrum - -, unspecified | View Spectra |
BML82116 | MassBank | LC-ESI-QTOF Spectrum - -, unspecified | View Spectra |
CE000136 | MassBank | LC-ESI-ITFT Spectrum - 35eV, unspecified | View Spectra |
CE000137 | MassBank | LC-ESI-ITFT Spectrum - 45eV, unspecified | View Spectra |
CE000138 | MassBank | LC-ESI-ITFT Spectrum - 55eV, unspecified | View Spectra |
CE000139 | MassBank | LC-ESI-ITFT Spectrum - 70eV, unspecified | View Spectra |
CE000140 | MassBank | LC-ESI-ITFT Spectrum - -, unspecified | View Spectra |
FIO00588 | MassBank | LC-ESI-QTOF Spectrum - 10 eV, unspecified | View Spectra |
FIO00589 | MassBank | LC-ESI-QTOF Spectrum - 20 eV, unspecified | View Spectra |
FIO00590 | MassBank | LC-ESI-QTOF Spectrum - 30 eV, unspecified | View Spectra |
FIO00591 | MassBank | LC-ESI-QTOF Spectrum - 40 eV, unspecified | View Spectra |
FIO00592 | MassBank | LC-ESI-QTOF Spectrum - 50 eV, unspecified | View Spectra |
FIO00593 | MassBank | LC-ESI-QTOF Spectrum - 10 eV, unspecified | View Spectra |
FIO00594 | MassBank | LC-ESI-QTOF Spectrum - 20 eV, unspecified | View Spectra |
FIO00595 | MassBank | LC-ESI-QTOF Spectrum - 30 eV, unspecified | View Spectra |
FIO00596 | MassBank | LC-ESI-QTOF Spectrum - 40 eV, unspecified | View Spectra |
FIO00597 | MassBank | LC-ESI-QTOF Spectrum - 50 eV, unspecified | View Spectra |
JP000631 | MassBank | EI-B Spectrum - -, [M]+* | View Spectra |
PB001341 | MassBank | LC-ESI-QTOF Spectrum - 10 eV, unspecified | View Spectra |
PB001342 | MassBank | LC-ESI-QTOF Spectrum - 25 eV, unspecified | View Spectra |
PB001343 | MassBank | LC-ESI-QTOF Spectrum - 40 eV, unspecified | View Spectra |
PB001344 | MassBank | LC-ESI-QTOF Spectrum - 70 eV, unspecified | View Spectra |
PB006201 | MassBank | LC-ESI-QTOF Spectrum - 10 eV, unspecified | View Spectra |
PB006202 | MassBank | LC-ESI-QTOF Spectrum - 15 eV, unspecified | View Spectra |
PB006203 | MassBank | LC-ESI-QTOF Spectrum - 20 eV, unspecified | View Spectra |
PS045401 | ReSpect | N/A Spectrum - 10, [M+H]+ | View Spectra |
PS045402 | ReSpect | N/A Spectrum - 20, [M+H]+ | View Spectra |
PS045403 | ReSpect | N/A Spectrum - 30, [M+H]+ | View Spectra |
PS045404 | ReSpect | N/A Spectrum - 40, [M+H]+ | View Spectra |
PS045405 | ReSpect | N/A Spectrum - 50, [M+H]+ | View Spectra |
PS045406 | ReSpect | N/A Spectrum - 60, [M+H]+ | View Spectra |
PS045407 | ReSpect | N/A Spectrum - 10, [M-H]- | View Spectra |
PS045408 | ReSpect | N/A Spectrum - 20, [M-H]- | View Spectra |
PS045409 | ReSpect | N/A Spectrum - 30, [M-H]- | View Spectra |
PS045410 | ReSpect | N/A Spectrum - 40, [M-H]- | View Spectra |
PS045411 | ReSpect | N/A Spectrum - 50, [M-H]- | View Spectra |
PS045412 | ReSpect | N/A Spectrum - 60, [M-H]- | View Spectra |
TY000246 | MassBank | LC-ESI-ITTOF Spectrum - -, unspecified | View Spectra |
TY000247 | MassBank | LC-ESI-ITTOF Spectrum - -, unspecified | View Spectra |
TY000248 | MassBank | LC-ESI-ITTOF Spectrum - -, unspecified | View Spectra |
Food Sources
Name | Group | |||
---|---|---|---|---|
Apple juice | Beverages, Non-alcoholic | Publications | Show | |
Apricot | Fruit, Drupes | Publications | Show | |
Asparagus | Vegetables, Other vegetables | Publications | Show | |
Black tea | Teas and herbal teas | Publications | Show | |
Blackberry | Fruit, Berries | Publications | Show | |
Cherry tomato | Vegetables, Fruit vegetables | Publications | Show | |
Green tea | Teas and herbal teas | Publications | Show | |
Mate | Teas and herbal teas | Publications | Show | |
Olive, black | Fruit, Drupes | Publications | Show | |
Peach | Fruit, Drupes | Publications | Show | |
Rooibos tea | Beverages, Non-alcoholic | Publications | Show | |
Star anise | Herbs and Spices | Publications | Show | |
Sweet cherry | Fruit, Drupes | Publications | Show |
Role as Biomarker of intake
No roles as Biomarker of intake found
Metabolism
Food Phytochemical | Metabolite | Species | Biofluids | Origin | TMax | CMax | Urinary Excretion | Formula | Monoisotopic mass | ||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Rutin | 3',4'-Dihydroxyphenylacetic acid | human | urine | gut microbiota metabolite | Not Available | Not Available | 5-10% | C8H8O4 | 168.042258738 | Publications | |||
Rutin | Homovanillic acid | human | urine | gut microbiota metabolite | Not Available | Not Available | 5-10% | C9H10O4 | 182.057908802 | Detailed Intervention Studies | Publications | ||
Rutin | Quercetin | human | urine | gut microbiota metabolite | Not Available | Not Available | Not Available | C15H10O7 | 302.042652662 | Publications | |||
Rutin | 3'-Hydroxyphenylacetic acid | human | urine | gut microbiota metabolite | Not Available | Not Available | 5-10% | C8H8O3 | 152.047344118 | Publications | |||
Rutin | 3-Hydroxyhippuric acid | human | urine | gut microbiota metabolite | Not Available | Not Available | Not Available | C9H9NO4 | 195.053157774 | Publications | |||
Rutin | 4-Hydroxyhippuric acid | human | urine | gut microbiota metabolite | Not Available | Not Available | Not Available | C9H9NO4 | 195.053157774 | Publications |
Inter-Individual Variations in Metabolism
Food Phytochemical | Metabolite | Effect | Value |
---|