Petunidin 3-sambubioside
PubChem CID: 44256968
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| Compound Synonyms | Petunidin 3-sambubioside, Petunidin 3-(2-xylosylglucoside), Petunidin 3-O-beta-D-sambubioside, LMPK12010363 |
|---|---|
| Topological Polar Surface Area | 249.0 |
| Hydrogen Bond Donor Count | 10.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 899.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (2S,4S,5R)-2-[(2S,4S,5S)-2-[2-(3,4-dihydroxy-5-methoxyphenyl)-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 | C27H31O16+ |
| Prediction Swissadme | 0.0 |
| Inchi Key | GUVCTUQWASBOTK-DHWVSNTBSA-O |
| Fcsp3 | 0.4444444444444444 |
| Rotatable Bond Count | 7.0 |
| Compound Name | Petunidin 3-sambubioside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 611.161 |
| Formal Charge | 1.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 611.161 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 611.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.3217286372093042 |
| Inchi | InChI=1S/C27H30O16/c1-38-16-3-9(2-13(31)19(16)33)24-17(6-11-12(30)4-10(29)5-15(11)40-24)41-27-25(22(36)21(35)18(7-28)42-27)43-26-23(37)20(34)14(32)8-39-26/h2-6,14,18,20-23,25-28,32,34-37H,7-8H2,1H3,(H3-,29,30,31,33)/p+1/t14-,18?,20+,21-,22+,23?,25?,26+,27-/m1/s1 |
| Smiles | COC1=CC(=CC(=C1O)O)C2=[O+]C3=CC(=CC(=C3C=C2O[C@H]4C([C@H]([C@@H](C(O4)CO)O)O)O[C@H]5C([C@H]([C@@H](CO5)O)O)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Apium Graveolens (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Bupleurum Chinense (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Medicago Sativa (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Vitis Vinifera (Plant) Rel Props:Source_db:cmaup_ingredients