Sambicyanin
PubChem CID: 74976920
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Cyanidine-3-O-sambubioside, Sambicyanin, Cyanidin 3-xyloglucoside, Sambucicyanin, Cyanidin 3-O-xylosyl-glucoside, PD161371 |
|---|---|
| Topological Polar Surface Area | 240.0 |
| Hydrogen Bond Donor Count | 10.0 |
| Heavy Atom Count | 41.0 |
| Description | Isolated from Aralia species, Fatsia japonica and Daucus carota (carrot) [CCD]. Cyanidin 3-lathyroside is found in wild carrot and carrot. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 852.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-[2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Is Pains | True |
| Molecular Formula | C26H29O15+ |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZPPQIOUITZSYAO-UHFFFAOYSA-O |
| Fcsp3 | 0.4230769230769231 |
| Rotatable Bond Count | 6.0 |
| Synonyms | Cyanidin 3-lathyroside, Cyanidin 3-O-(2-O-beta-xylopyranosyl)-beta-galactopyranoside, Cyanidin 3-O-(2"-xylosyl-galactoside), Cyanidin 3-O-sambubioside, Cyanidin 3-O-xylosyl-glucoside, Cyanidin 3-sambubioside, Cyanidin 3-xyloglucoside, Sambicyanin, Sambucicyanin |
| Compound Name | Sambicyanin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 581.151 |
| Formal Charge | 1.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 581.151 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 581.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.23389908780488 |
| Inchi | InChI=1S/C26H28O15/c27-7-18-20(34)21(35)24(41-25-22(36)19(33)15(32)8-37-25)26(40-18)39-17-6-11-13(30)4-10(28)5-16(11)38-23(17)9-1-2-12(29)14(31)3-9/h1-6,15,18-22,24-27,32-36H,7-8H2,(H3-,28,29,30,31)/p+1 |
| Smiles | C1C(C(C(C(O1)OC2C(C(C(OC2OC3=CC4=C(C=C(C=C4[O+]=C3C5=CC(=C(C=C5)O)O)O)O)CO)O)O)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Abelmoschus Esculentus (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Daucus Carota (Plant) Rel Props:Source_db:fooddb_chem_all - 3. Outgoing r'ship
FOUND_INto/from Hibiscus Sabdariffa (Plant) Rel Props:Source_db:fooddb_chem_all - 4. Outgoing r'ship
FOUND_INto/from Ribes Rubrum (Plant) Rel Props:Source_db:fooddb_chem_all - 5. Outgoing r'ship
FOUND_INto/from Rubus Idaeus (Plant) Rel Props:Source_db:fooddb_chem_all - 6. Outgoing r'ship
FOUND_INto/from Rubus Occidentalis (Plant) Rel Props:Source_db:fooddb_chem_all - 7. Outgoing r'ship
FOUND_INto/from Sambucus Nigra (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all