precursor
Showing entry for Cyanidin 3-(sinapoyl)-diglucoside-5-glucoside
Identification
- PhytoHub ID
- PHUB000495
- Name
- Cyanidin 3-(sinapoyl)-diglucoside-5-glucoside
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 979.866
- Monoisotopic Mass
- 979.271393562
- Chemical Formula
- C44H51O25
- IUPAC Name
- 3-{[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-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-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium
- InChI Key
- KHCIHWRSUJQREL-HMBDQTPVSA-O
- InChI Identifier
InChI=1S/C44H50O25/c1-60-24-7-16(8-25(61-2)31(24)51)3-6-30(50)62-15-29-34(54)36(56)39(59)43(68-29)69-41-37(57)33(53)28(14-46)67-44(41)65-26-12-19-22(63-40(26)17-4-5-20(48)21(49)9-17)10-18(47)11-23(19)64-42-38(58)35(55)32(52)27(13-45)66-42/h3-12,27-29,32-39,41-46,52-59H,13-15H2,1-2H3,(H3-,47,48,49,50,51)/p+1/t27-,28+,29+,32-,33+,34+,35+,36-,37-,38-,39+,41+,42-,43-,44+/m1/s1
- SMILES
COC1=CC(\C=C\C(=O)OC[C@@H]2O[C@H](O[C@@H]3[C@@H](OC4=CC5=C(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C=C(O)C=C5[O+]=C4C4=CC(O)=C(O)C=C4)O[C@@H](CO)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)=CC(OC)=C1O
- Structure
Calculated Properties
- Solubility (ALOGPS)
- 6.64e-01 g/l
- LogS (ALOGPS)
- -3.18
- LogP (ALOGPS)
- 1.29
- Hydrogen Acceptors
- 24
- Hydrogen Donors
- 14
- Rotatable Bond Count
- 16
- Polar Surface Area
- 396.50000000000006
- Refractivity
- 235.29020000000008
- Polarizability
- 94.01659368823928
- Formal Charge
- 1
- Physiological Charge
- 0
- pKa (strongest basic)
- -3.6789468869085615
- pKa (strongest acidic)
- 6.647198283294131
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