(2S,3R,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-7-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID: 102145134
Connections displayed (default: 10).
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| Topological Polar Surface Area | 240.0 |
|---|---|
| Hydrogen Bond Donor Count | 10.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 867.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (2S,3R,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-7-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Molecular Formula | C27H31O15+ |
| Prediction Swissadme | 0.0 |
| Inchi Key | AFWZYMLFSNTGCB-DVCSACCXSA-O |
| Fcsp3 | 0.4444444444444444 |
| Logs | -2.736 |
| Rotatable Bond Count | 7.0 |
| Logd | -0.1 |
| Compound Name | (2S,3R,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-7-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 595.166 |
| Formal Charge | 1.0 |
| Monoisotopic Mass | 595.166 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 595.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.0337907619047642 |
| Inchi | InChI=1S/C27H30O15/c28-8-18-20(32)22(34)24(36)26(41-18)38-11-6-16-12(2-4-15(39-16)10-1-3-13(30)14(31)5-10)17(7-11)40-27-25(37)23(35)21(33)19(9-29)42-27/h1-7,18-29,32-37H,8-9H2,(H-,30,31)/p+1/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-/m1/s1 |
| Smiles | C1=CC(=C(C=C1C2=[O+]C3=C(C=C2)C(=CC(=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Picea Abies (Plant) Rel Props:Source_db:cmaup_ingredients