precursor
Showing entry for Cyanidin 3-(sinapoyl)-glucoside-5-glucoside
Identification
- PhytoHub ID
- PHUB000496
- Name
- Cyanidin 3-(sinapoyl)-glucoside-5-glucoside
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 817.725
- Monoisotopic Mass
- 817.21857014
- Chemical Formula
- C38H41O20
- IUPAC Name
- 2-(3,4-dihydroxyphenyl)-7-hydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium
- InChI Key
- OIMSOHQKVWQFBN-CQGDMFOASA-O
- InChI Identifier
InChI=1S/C38H40O20/c1-51-23-7-15(8-24(52-2)29(23)44)3-6-28(43)53-14-27-31(46)33(48)35(50)38(58-27)56-25-12-18-21(54-36(25)16-4-5-19(41)20(42)9-16)10-17(40)11-22(18)55-37-34(49)32(47)30(45)26(13-39)57-37/h3-12,26-27,30-35,37-39,45-50H,13-14H2,1-2H3,(H3-,40,41,42,43,44)/p+1/t26-,27+,30-,31+,32+,33-,34-,35+,37-,38+/m1/s1
- SMILES
COC1=CC(\C=C\C(=O)OC[C@@H]2O[C@H](OC3=CC4=C(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C=C(O)C=C4[O+]=C3C3=CC(O)=C(O)C=C3)[C@@H](O)[C@H](O)[C@H]2O)=CC(OC)=C1O
- Structure
Calculated Properties
- Solubility (ALOGPS)
- 2.26e-01 g/l
- LogS (ALOGPS)
- -3.58
- LogP (ALOGPS)
- 2.01
- Hydrogen Acceptors
- 19
- Hydrogen Donors
- 11
- Rotatable Bond Count
- 13
- Polar Surface Area
- 317.34999999999997
- Refractivity
- 202.87690000000003
- Polarizability
- 78.54697757932408
- Formal Charge
- 1
- Physiological Charge
- 0
- pKa (strongest basic)
- -3.6789468869085615
- pKa (strongest acidic)
- 6.647201503078723
External Links
No external links
Taxonomy
- Family
- Polyphenols
- Class
- Flavonoids
- Sub-class
- Anthocyanins
Spectra
No spectra information available
Food Sources
No food source information available
Metabolism
No metabolism information available