Pelargonidin 3-O-sophoroside
PubChem CID: 23724704
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| Compound Synonyms | Pelargonidin 3-O-sophoroside, CHEBI:134007, (2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)chromenylium-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol, 5,7-dihydroxy-2-(4-hydroxyphenyl)-1-benzopyran-1-ium-3-yl 2-O-beta-D-glucopyranosyl-beta-D-glucopyranoside, Pelargonidin 3-sophoroside, (2S,3R,4S,5S,6R)-2-((2S,3R,4S,5S,6R)-2-(5,7-dihydroxy-2-(4-hydroxyphenyl)chromenylium-3-yl)oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy-6-(hydroxymethyl)oxane-3,4,5-triol, DTXSID601341473, Q27149488, 34365-81-6 |
|---|---|
| Topological Polar Surface Area | 240.0 |
| Hydrogen Bond Donor Count | 10.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 859.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)chromenylium-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Molecular Formula | C27H31O15+ |
| Prediction Swissadme | 0.0 |
| Inchi Key | HASVPNDDKSXPGU-WGNLCONDSA-O |
| Fcsp3 | 0.4444444444444444 |
| Logs | -2.522 |
| Rotatable Bond Count | 7.0 |
| Logd | -0.069 |
| Compound Name | Pelargonidin 3-O-sophoroside |
| 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 | -1.4306907619047642 |
| Inchi | InChI=1S/C27H30O15/c28-8-17-19(33)21(35)23(37)26(40-17)42-25-22(36)20(34)18(9-29)41-27(25)39-16-7-13-14(32)5-12(31)6-15(13)38-24(16)10-1-3-11(30)4-2-10/h1-7,17-23,25-29,33-37H,8-9H2,(H2-,30,31,32)/p+1/t17-,18-,19-,20-,21+,22+,23-,25-,26+,27-/m1/s1 |
| Smiles | C1=CC(=CC=C1C2=[O+]C3=CC(=CC(=C3C=C2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Rubus Idaeus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Tropaeolum Majus (Plant) Rel Props:Source_db:cmaup_ingredients