precursor
Showing entry for Cyanidin 3-(sinapoyl)(sinapoyl)-diglucoside-5-glucoside
Identification
- PhytoHub ID
- PHUB000494
- Name
- Cyanidin 3-(sinapoyl)(sinapoyl)-diglucoside-5-glucoside
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 1186.063
- Monoisotopic Mass
- 1185.329302364
- Chemical Formula
- C55H61O29
- IUPAC Name
- 3-{[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-({[(2E)-3-(3-hydroxy-2,4-dimethoxyphenyl)prop-2-enoyl]oxy}methyl)-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}oxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-7-hydroxy-5-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium
- InChI Key
- LQGKYRAQWXZSQJ-VCMFALRXSA-O
- InChI Identifier
InChI=1S/C55H60O29/c1-72-29-10-7-23(51(75-4)44(29)66)8-12-39(61)77-21-37-43(65)47(69)52(84-54-49(71)46(68)42(64)36(82-54)20-76-38(60)11-5-22-13-32(73-2)40(62)33(14-22)74-3)55(83-37)80-34-18-26-30(78-50(34)24-6-9-27(58)28(59)15-24)16-25(57)17-31(26)79-53-48(70)45(67)41(63)35(19-56)81-53/h5-18,35-37,41-43,45-49,52-56,63-65,67-71H,19-21H2,1-4H3,(H4-,57,58,59,60,62,66)/p+1/b12-8+/t35-,36-,37-,41-,42-,43-,45+,46+,47+,48-,49-,52-,53-,54+,55-/m0/s1
- SMILES
COC1=CC=C(\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=C(O)C(O)=C3)[C@@H](O[C@H]3O[C@@H](COC(=O)\C=C\C4=CC(OC)=C(O)C(OC)=C4)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@H]2O)C(OC)=C1O
- Structure
Calculated Properties
- Solubility (ALOGPS)
- 1.36e-01 g/l
- LogS (ALOGPS)
- -3.95
- LogP (ALOGPS)
- 2.75
- Hydrogen Acceptors
- 27
- Hydrogen Donors
- 14
- Rotatable Bond Count
- 22
- Polar Surface Area
- 441.2600000000001
- Refractivity
- 289.76520000000005
- Polarizability
- 115.83489143070412
- Formal Charge
- 1
- Physiological Charge
- 0
- pKa (strongest basic)
- -3.6858604180656585
- pKa (strongest acidic)
- 6.6461922602129535
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