Peonidin 3-(6''-malonylglucoside)
PubChem CID: 44256848
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| Compound Synonyms | Peonidin 3-(6''-malonylglucoside), Peonidin-3-(6''-malonylglucoside), LMPK12010243 |
|---|---|
| Topological Polar Surface Area | 214.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 842.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | 3-[[(3S,6S)-6-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Is Pains | False |
| Molecular Formula | C25H25O14+ |
| Prediction Swissadme | 0.0 |
| Inchi Key | CKJPGRXYFVEMFF-PMCHZXOLSA-O |
| Fcsp3 | 0.32 |
| Rotatable Bond Count | 9.0 |
| Compound Name | Peonidin 3-(6''-malonylglucoside) |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 549.124 |
| Formal Charge | 1.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 549.124 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 549.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.8474479435897453 |
| Inchi | InChI=1S/C25H24O14/c1-35-16-4-10(2-3-13(16)27)24-17(7-12-14(28)5-11(26)6-15(12)37-24)38-25-23(34)22(33)21(32)18(39-25)9-36-20(31)8-19(29)30/h2-7,18,21-23,25,32-34H,8-9H2,1H3,(H3-,26,27,28,29,30)/p+1/t18?,21-,22?,23?,25-/m1/s1 |
| Smiles | COC1=C(C=CC(=C1)C2=[O+]C3=CC(=CC(=C3C=C2O[C@H]4C(C([C@@H](C(O4)COC(=O)CC(=O)O)O)O)O)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Citrus Aurantium (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Citrus Natsudaidai (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Citrus Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Citrus Trifoliata (Plant) Rel Props:Source_db:cmaup_ingredients