Showing entry for Isopeonidin 3-rutinoside
Identification
- PhytoHub ID
- PHUB001295
- Name
- Isopeonidin 3-rutinoside
- Synonyms
- 4'-Methylcyanidin 3-rutinoside
- CAS Number
- Not Available
- Average Mass
- 609.556
- Monoisotopic Mass
- 609.181396783
- Chemical Formula
- C28H33O15
- IUPAC Name
- 5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3-{[(2R,5R)-3,4,5-trihydroxy-6-({[(2S,4R,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium
- InChI Key
- CLKYQBTVJZYKOK-JEHDHEKGSA-O
- InChI Identifier
InChI=1S/C28H32O15/c1-10-20(32)22(34)24(36)27(40-10)39-9-19-21(33)23(35)25(37)28(43-19)42-18-8-13-14(30)6-12(29)7-17(13)41-26(18)11-3-4-16(38-2)15(31)5-11/h3-8,10,19-25,27-28,32-37H,9H2,1-2H3,(H2-,29,30,31)/p+1/t10?,19?,20-,21+,22-,23?,24?,25?,27+,28+/m1/s1
- SMILES
[H]C1=C(O[C@H]2OC(CO[C@H]3OC(C)[C@@H](O)[C@@H](O)C3O)[C@H](O)C(O)C2O)C(=[O+]C2=CC(O)=CC(O)=C12)C1=CC=C(OC)C(O)=C1
- Structure
Calculated Properties
- Solubility (ALOGPS)
- 7.38e-01 g/l
- LogS (ALOGPS)
- -2.94
- LogP (ALOGPS)
- 0.79
- Hydrogen Acceptors
- 15
- Hydrogen Donors
- 9
- Rotatable Bond Count
- 7
- Polar Surface Area
- 241.35999999999996
- Refractivity
- 151.6094
- Polarizability
- 60.15556546667098
- Formal Charge
- 1
- Physiological Charge
- 0
- pKa (strongest basic)
- -3.648686059572438
- pKa (strongest acidic)
- 6.399039422873525
External Links
No external links
Precursor Taxonomy
Precursor | Family | Class | Sub-class | |
---|---|---|---|---|
Cyanidin 3-O-rutinoside | Polyphenols | Flavonoids | Anthocyanins | Show Precursor |
Spectra
No spectra information available
Food Sources
Precursor | Food Source | Food Source Group | |||
---|---|---|---|---|---|
Cyanidin 3-O-rutinoside | Blackberry | Fruit, Berries | Publications | Show | |
Cyanidin 3-O-rutinoside | Olive, black | Fruit, Drupes | Publications | Show | |
Cyanidin 3-O-rutinoside | Strawberry | Fruit, Berries | Publications | Show | |
Cyanidin 3-O-rutinoside | Sweet cherry | Fruit, Drupes | Publications | Show |
Metabolism
Precursor | Metabolite | Species | Biofluids | Formula | Monoisotopic mass | |||
---|---|---|---|---|---|---|---|---|
Cyanidin 3-O-rutinoside | Isopeonidin 3-rutinoside | pig | urine | C28H33O15 | 609.181396783 | Publications |