Cyanidin 3-(2G-glucosylrutinoside)
PubChem CID: 56671053
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| Compound Synonyms | Cyanidin 3-(2G-glucosylrutinoside), Cyanidin 3-O-glucosyl-rutinoside, 2-[[6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-3,4-dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol, 2-((6-(2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl)oxy-3,4-dihydroxy-5-(3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyoxan-2-yl)methoxy)-6-methyloxane-3,4,5-triol, CHEBI:169588, DTXSID901341472, 34443-62-4 |
|---|---|
| Topological Polar Surface Area | 319.0 |
| Hydrogen Bond Donor Count | 13.0 |
| Heavy Atom Count | 53.0 |
| Description | Isolated from redcurrant berries (Ribes rubrum). Cyanidin 3-(2G-glucosylrutinoside) is found in many foods, some of which are lowbush blueberry, sour cherry, purple mangosteen, and blackcurrant. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1170.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-[[6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-3,4-dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Class | Flavonoids |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Flavonoid glycosides |
| Molecular Formula | C33H41O20+ |
| Prediction Swissadme | 0.0 |
| Inchi Key | MSUVUDCULKNUJL-UHFFFAOYSA-O |
| Fcsp3 | 0.5454545454545454 |
| Rotatable Bond Count | 9.0 |
| Synonyms | Cyanidin 3-(2G-glucosylrutinoside), Cyanidin 3-O-glucosyl-rutinoside |
| Compound Name | Cyanidin 3-(2G-glucosylrutinoside) |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 757.219 |
| Formal Charge | 1.0 |
| Monoisotopic Mass | 757.219 |
| Hydrogen Bond Acceptor Count | 19.0 |
| Molecular Weight | 757.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Esol | -0.9854564264150996 |
| Inchi | InChI=1S/C33H40O20/c1-10-21(39)24(42)27(45)31(48-10)47-9-20-23(41)26(44)30(53-32-28(46)25(43)22(40)19(8-34)51-32)33(52-20)50-18-7-13-15(37)5-12(35)6-17(13)49-29(18)11-2-3-14(36)16(38)4-11/h2-7,10,19-28,30-34,39-46H,8-9H2,1H3,(H3-,35,36,37,38)/p+1 |
| Smiles | CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC4=C(C=C(C=C4[O+]=C3C5=CC(=C(C=C5)O)O)O)O)OC6C(C(C(C(O6)CO)O)O)O)O)O)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Anthocyanidin-3-O-glycosides |
- 1. Outgoing r'ship
FOUND_INto/from Garcinia Mangostana (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Rubus Idaeus (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all