precursor
Showing entry for Cyanidin 3-O-arabinoside
Identification
- PhytoHub ID
- PHUB000499
- Name
- Cyanidin 3-O-arabinoside
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 419.361
- Monoisotopic Mass
- 419.097273232
- Chemical Formula
- C20H19O10
- IUPAC Name
- 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-{[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}-1λ⁴-chromen-1-ylium
- InChI Key
- KUCVMQMKRICXJC-FEUVXWNVSA-O
- InChI Identifier
InChI=1S/C20H18O10/c21-9-4-12(23)10-6-16(30-20-18(27)17(26)14(25)7-28-20)19(29-15(10)5-9)8-1-2-11(22)13(24)3-8/h1-6,14,17-18,20,25-27H,7H2,(H3-,21,22,23,24)/p+1/t14-,17-,18+,20+/m0/s1
- SMILES
O[C@H]1CO[C@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC(O)=C(O)C=C2)[C@H](O)[C@H]1O
- Structure
Calculated Properties
- Solubility (ALOGPS)
- 4.56e-01 g/l
- LogS (ALOGPS)
- -3.00
- LogP (ALOGPS)
- 1.37
- Hydrogen Acceptors
- 10
- Hydrogen Donors
- 7
- Rotatable Bond Count
- 3
- Polar Surface Area
- 173.20999999999998
- Refractivity
- 110.295
- Polarizability
- 39.995557006783805
- Formal Charge
- 1
- Physiological Charge
- 0
- pKa (strongest basic)
- -3.52659856908344
- pKa (strongest acidic)
- 6.388332879836749
External Links
No external links
Taxonomy
- Family
- Polyphenols
- Class
- Flavonoids
- Sub-class
- Anthocyanins
Spectra
Record ID | Source | Description | View |
---|---|---|---|
PR100451 | MassBank | LC-ESI-QTOF Spectrum - Ramp 5-60 V, unspecified | View Spectra |
PR100909 | MassBank | LC-ESI-QTOF Spectrum - Ramp 5-60 V, unspecified | View Spectra |
Food Sources
Name | Group | |||
---|---|---|---|---|
American cranberry | Fruit, Berries | Publications | Show | |
Cranberry juice | Beverages, Non-alcoholic | Publications | Show |
Metabolism
No metabolism information available