precursor
Showing entry for Cyanidin 3-O-rutinoside
Identification
- PhytoHub ID
- PHUB000504
- Name
- Cyanidin 3-O-rutinoside
- Synonyms
- Cyanidin 3-rhamnoglucoside
- CAS Number
- Not Available
- Average Mass
- 595.529
- Monoisotopic Mass
- 595.165746718
- Chemical Formula
- C27H31O15
- IUPAC Name
- 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-{[(2R,5R)-3,4,5-trihydroxy-6-({[(2S,4R,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium
- InChI Key
- USNPULRDBDVJAO-NNWGXVDZSA-O
- InChI Identifier
InChI=1S/C27H30O15/c1-9-19(32)21(34)23(36)26(39-9)38-8-18-20(33)22(35)24(37)27(42-18)41-17-7-12-14(30)5-11(28)6-16(12)40-25(17)10-2-3-13(29)15(31)4-10/h2-7,9,18-24,26-27,32-37H,8H2,1H3,(H3-,28,29,30,31)/p+1/t9?,18?,19-,20+,21-,22?,23?,24?,26+,27+/m1/s1
- SMILES
CC1O[C@H](OCC2O[C@H](OC3=CC4=C(O)C=C(O)C=C4[O+]=C3C3=CC=C(O)C(O)=C3)C(O)C(O)[C@H]2O)C(O)[C@H](O)[C@@H]1O
- Structure
Calculated Properties
- Solubility (ALOGPS)
- 8.95e-01 g/l
- LogS (ALOGPS)
- -2.85
- LogP (ALOGPS)
- 0.66
- Hydrogen Acceptors
- 15
- Hydrogen Donors
- 10
- Rotatable Bond Count
- 6
- Polar Surface Area
- 252.35999999999996
- Refractivity
- 147.12709999999998
- Polarizability
- 57.93361624341046
- Formal Charge
- 1
- Physiological Charge
- 0
- pKa (strongest basic)
- -3.6764969324490426
- pKa (strongest acidic)
- 6.3883291566430795
External Links
No external links
Taxonomy
- Family
- Polyphenols
- Class
- Flavonoids
- Sub-class
- Anthocyanins
Spectra
Record ID | Source | Description | View |
---|---|---|---|
PR040081 | MassBank | LC-ESI-QTOF Spectrum - Ramp 5-60 eV, [M-2H]- | View Spectra |
PR040082 | MassBank | LC-ESI-QTOF Spectrum - Ramp 5-60 eV, [M-2H+H2O]- | View Spectra |
PR040083 | MassBank | LC-ESI-QTOF Spectrum - 30 eV, [M-2H]- | View Spectra |
PR040084 | MassBank | LC-ESI-QTOF Spectrum - 30 eV, [M-2H+H2O]- | View Spectra |
PR040085 | MassBank | LC-ESI-QTOF Spectrum - 30 eV, [M]+ | View Spectra |
PR040086 | MassBank | LC-ESI-QTOF Spectrum - Ramp 5-60 eV, [M]+ | View Spectra |
PR100238 | MassBank | LC-ESI-QTOF Spectrum - Ramp 5-60 V, unspecified | View Spectra |
PR100653 | MassBank | LC-ESI-QTOF Spectrum - Ramp 5-60 V, unspecified | View Spectra |
PR100654 | MassBank | LC-ESI-QTOF Spectrum - 30 V, unspecified | View Spectra |
Food Sources
Name | Group | |||
---|---|---|---|---|
Blackberry | Fruit, Berries | Publications | Show | |
Olive, black | Fruit, Drupes | Publications | Show | |
Strawberry | Fruit, Berries | Publications | Show | |
Sweet cherry | Fruit, Drupes | Publications | Show |
Metabolism
Precursor | Metabolite | Species | Biofluids | Formula | Monoisotopic mass | |||
---|---|---|---|---|---|---|---|---|
Cyanidin 3-O-rutinoside | Isopeonidin 3-rutinoside | pig | urine | C28H33O15 | 609.181396783 | Publications | ||
Cyanidin 3-O-rutinoside | Peonidin 3-rutinoside | pig | urine | C28H33O15 | 609.181396783 | Publications |