pelargonidin 3-O-rutinoside betaine
PubChem CID: 443918
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| Compound Synonyms | pelargonidin 3-O-rutinoside betaine, 3-{[6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl]oxy}-7-hydroxy-2-(4-hydroxyphenyl)chromenium-5-olate, 3-{[6-O-(alpha-L-rhamnopyranosyl)-beta-D-glucopyranosyl]oxy}-7-hydroxy-2-(4-hydroxyphenyl)chromenium-5-olate, pelargonidin-3-O-rutinoside, pelargonidin-3-O-rhamnoglucoside, CHEBI:60048, Q27127036, 5-hydroxy-2-(4-hydroxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-7-one |
|---|---|
| Topological Polar Surface Area | 225.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1120.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | 5-hydroxy-2-(4-hydroxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-7-one |
| Prediction Hob | 0.0 |
| Xlogp | -2.5 |
| Molecular Formula | C27H30O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QCORKUZRFLLFCU-ASZXTAQUSA-N |
| Fcsp3 | 0.4444444444444444 |
| Logs | -3.671 |
| Rotatable Bond Count | 6.0 |
| Logd | -0.132 |
| Compound Name | pelargonidin 3-O-rutinoside betaine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 578.164 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 578.164 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 578.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.90212308780488 |
| Inchi | InChI=1S/C27H30O14/c1-10-19(31)21(33)23(35)26(38-10)37-9-18-20(32)22(34)24(36)27(41-18)40-17-8-14-15(30)6-13(29)7-16(14)39-25(17)11-2-4-12(28)5-3-11/h2-8,10,18-24,26-28,30-36H,9H2,1H3/t10-,18+,19-,20+,21+,22-,23+,24+,26+,27+/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=O)C=C(C4=C3)O)C5=CC=C(C=C5)O)O)O)O)O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Rubus Chingii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Rubus Coreanus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all