precursor
Showing entry for Cyanidin 3-O-diglucoside
Identification
- PhytoHub ID
- PHUB000500
- Name
- Cyanidin 3-O-diglucoside
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 611.528
- Monoisotopic Mass
- 611.160661338
- Chemical Formula
- C27H31O16
- IUPAC Name
- 3-{[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-1λ⁴-chromen-1-ylium
- InChI Key
- SXYMMDGPXYVCER-YWXHFWPTSA-O
- InChI Identifier
InChI=1S/C27H30O16/c28-7-17-19(34)21(36)23(38)26(41-17)43-25-22(37)20(35)18(8-29)42-27(25)40-16-6-11-13(32)4-10(30)5-15(11)39-24(16)9-1-2-12(31)14(33)3-9/h1-6,17-23,25-29,34-38H,7-8H2,(H3-,30,31,32,33)/p+1/t17-,18-,19-,20-,21+,22+,23-,25-,26+,27-/m0/s1
- SMILES
OC[C@@H]1O[C@H](O[C@@H]2[C@@H](OC3=CC4=C(O)C=C(O)C=C4[O+]=C3C3=CC(O)=C(O)C=C3)O[C@@H](CO)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O
- Structure
Calculated Properties
- Solubility (ALOGPS)
- 1.91e+00 g/l
- LogS (ALOGPS)
- -2.53
- LogP (ALOGPS)
- 0.09
- Hydrogen Acceptors
- 16
- Hydrogen Donors
- 11
- Rotatable Bond Count
- 7
- Polar Surface Area
- 272.5899999999999
- Refractivity
- 148.6708
- Polarizability
- 58.138870065951785
- Formal Charge
- 1
- Physiological Charge
- 0
- pKa (strongest basic)
- -3.6486922648019497
- pKa (strongest acidic)
- 6.388326655813534
External Links
- PubChem
- 101237216
Taxonomy
- Family
- Polyphenols
- Class
- Flavonoids
- Sub-class
- Anthocyanins
Spectra
Record ID | Source | Description | View |
---|---|---|---|
PR100458 | MassBank | LC-ESI-QTOF Spectrum - Ramp 5-60 V, unspecified | View Spectra |
PR100917 | MassBank | LC-ESI-QTOF Spectrum - Ramp 5-60 V, unspecified | View Spectra |
Food Sources
No food source information available
Metabolism
No metabolism information available