Delphinidin 3-galactoside cation
PubChem CID: 5316498
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| Compound Synonyms | Delphinidin 3-galactoside cation, 197250-28-5, UNII-3EKX6H5XWJ, 3EKX6H5XWJ, DELPHINIDIN 3-O-GALACTOSIDE, (2S,3R,4S,5R,6R)-2-[5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromenylium-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol, Delphinidin 3-o-beta-D-galactoside cation, 1-Benzopyrylium, 3-(beta-D-galactopyranosyloxy)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-, DELPHINIDIN 3-O-.BETA.-D-GALACTOSIDE CATION, 1-BENZOPYRYLIUM, 3-(.BETA.-D-GALACTOPYRANOSYLOXY)-5,7-DIHYDROXY-2-(3,4,5-TRIHYDROXYPHENYL)-, (2S,3R,4S,5R,6R)-2-(5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromenylium-3-yl)oxy-6-(hydroxymethyl)oxane-3,4,5-triol, Delphinidin3-O-beta-D-galactoside, DTXSID701341476, Q27257119 |
|---|---|
| Topological Polar Surface Area | 202.0 |
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 641.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (2S,3R,4S,5R,6R)-2-[5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromenylium-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Molecular Formula | C21H21O12+ |
| Prediction Swissadme | 0.0 |
| Inchi Key | XENHPQQLDPAYIJ-YXRUOGEQSA-O |
| Fcsp3 | 0.2857142857142857 |
| Logs | -2.375 |
| Rotatable Bond Count | 4.0 |
| Logd | 0.026 |
| Compound Name | Delphinidin 3-galactoside cation |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 465.103 |
| Formal Charge | 1.0 |
| Monoisotopic Mass | 465.103 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 465.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.4593872787878794 |
| Inchi | InChI=1S/C21H20O12/c22-6-15-17(28)18(29)19(30)21(33-15)32-14-5-9-10(24)3-8(23)4-13(9)31-20(14)7-1-11(25)16(27)12(26)2-7/h1-5,15,17-19,21-22,28-30H,6H2,(H4-,23,24,25,26,27)/p+1/t15-,17+,18+,19-,21-/m1/s1 |
| Smiles | C1=C(C=C(C(=C1O)O)O)C2=[O+]C3=CC(=CC(=C3C=C2O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Asarum Heterotropoides (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Centaurea Aspera (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Hyptis Brevipes (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Pteris Fauriei (Plant) Rel Props:Source_db:cmaup_ingredients