precursor
Showing entry for Cyanidin 3-O-diglucoside-5-O-glucoside
Identification
- PhytoHub ID
- PHUB000501
- Name
- Cyanidin 3-O-diglucoside-5-O-glucoside
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 773.669
- Monoisotopic Mass
- 773.21348476
- Chemical Formula
- C33H41O21
- 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)-7-hydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium
- InChI Key
- LOXRHOFBKUTJEZ-KVGMNMRRSA-O
- InChI Identifier
InChI=1S/C33H40O21/c34-7-18-21(40)24(43)27(46)31(51-18)49-16-5-11(37)4-15-12(16)6-17(29(48-15)10-1-2-13(38)14(39)3-10)50-33-30(26(45)23(42)20(9-36)53-33)54-32-28(47)25(44)22(41)19(8-35)52-32/h1-6,18-28,30-36,40-47H,7-9H2,(H2-,37,38,39)/p+1/t18-,19+,20+,21-,22+,23+,24+,25-,26-,27-,28+,30+,31-,32-,33+/m1/s1
- SMILES
OC[C@@H]1O[C@H](O[C@@H]2[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)O[C@@H](CO)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O
- Structure
Calculated Properties
- Solubility (ALOGPS)
- 5.81e+00 g/l
- LogS (ALOGPS)
- -2.14
- LogP (ALOGPS)
- -0.63
- Hydrogen Acceptors
- 21
- Hydrogen Donors
- 14
- Rotatable Bond Count
- 10
- Polar Surface Area
- 351.74000000000007
- Refractivity
- 180.81520000000003
- Polarizability
- 73.04161370115082
- Formal Charge
- 1
- Physiological Charge
- 0
- pKa (strongest basic)
- -3.678622844118399
- pKa (strongest acidic)
- 6.648190543120489
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