Cyanidin 3-(6''-malonylglucoside)
PubChem CID: 44256740
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| Compound Synonyms | Cyanidin 3-(6''-malonylglucoside), Cyanidin-3-O-(6-O-malonyl-beta-D-glucopyranoside), Cyanidin-3-(6''-malonylglucoside), LMPK12010135 |
|---|---|
| Topological Polar Surface Area | 225.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 826.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | 3-[[(3S,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid |
| Prediction Hob | 0.0 |
| Molecular Formula | C24H23O14+ |
| Prediction Swissadme | 0.0 |
| Inchi Key | ROQLTZUOXIQBDO-GRAUSCIISA-O |
| Fcsp3 | 0.2916666666666667 |
| Logs | -5.292 |
| Rotatable Bond Count | 8.0 |
| Logd | 2.683 |
| Compound Name | Cyanidin 3-(6''-malonylglucoside) |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 535.109 |
| Formal Charge | 1.0 |
| Monoisotopic Mass | 535.109 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 535.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.6265697473684229 |
| Inchi | InChI=1S/C24H22O14/c25-10-4-13(27)11-6-16(23(36-15(11)5-10)9-1-2-12(26)14(28)3-9)37-24-22(34)21(33)20(32)17(38-24)8-35-19(31)7-18(29)30/h1-6,17,20-22,24,32-34H,7-8H2,(H4-,25,26,27,28,29,30)/p+1/t17?,20-,21?,22?,24-/m1/s1 |
| Smiles | C1=CC(=C(C=C1C2=[O+]C3=CC(=CC(=C3C=C2O[C@H]4C(C([C@@H](C(O4)COC(=O)CC(=O)O)O)O)O)O)O)O)O |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Allium Cepa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all