Malvidin 3-rutinoside
PubChem CID: 44256981
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| Compound Synonyms | Malvidin 3-rutinoside, CHEBI:185240, LMPK12010376, (2R,4S,5R)-2-[[(3S,6S)-6-[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)chromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol |
|---|---|
| Topological Polar Surface Area | 238.0 |
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 45.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 932.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (2R,4S,5R)-2-[[(3S,6S)-6-[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)chromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Molecular Formula | C29H35O16+ |
| Prediction Swissadme | 0.0 |
| Inchi Key | YCDMGCUGMVVWAB-PBTGETTJSA-O |
| Fcsp3 | 0.4827586206896552 |
| Logs | -2.407 |
| Rotatable Bond Count | 8.0 |
| Logd | 0.99 |
| Compound Name | Malvidin 3-rutinoside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 639.193 |
| Formal Charge | 1.0 |
| Monoisotopic Mass | 639.193 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 639.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.5497257111111147 |
| Inchi | InChI=1S/C29H34O16/c1-10-20(32)23(35)25(37)28(42-10)41-9-19-22(34)24(36)26(38)29(45-19)44-18-8-13-14(31)6-12(30)7-15(13)43-27(18)11-4-16(39-2)21(33)17(5-11)40-3/h4-8,10,19-20,22-26,28-29,32,34-38H,9H2,1-3H3,(H2-,30,31,33)/p+1/t10?,19?,20-,22+,23-,24?,25?,26?,28+,29+/m0/s1 |
| Smiles | CC1[C@@H]([C@@H](C([C@@H](O1)OCC2[C@H](C(C([C@@H](O2)OC3=CC4=C(C=C(C=C4[O+]=C3C5=CC(=C(C(=C5)OC)O)OC)O)O)O)O)O)O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Morus Alba (Plant) Rel Props:Source_db:cmaup_ingredients