Malvidin 3-glucoside-5-(6''-malonylglucoside)
PubChem CID: 44256994
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| Compound Synonyms | Malvidin 3-glucoside-5-(6''-malonylglucoside), LMPK12010389 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 282.0 |
| Hydrogen Bond Donor Count | 9.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CC2CCCC3CC(C4CCCCC4)C(CC4CCCCC4)CC23)CC1 |
| Np Classifier Class | Anthocyanidins |
| Deep Smiles | OCCO[C@@H]OccccO[C@@H]OCCOC=O)CC=O)C))))))[C@H][C@@H]C6O))O))O))))))cccc6[o+]c%10cccOC))ccc6)OC)))O)))))))))O))))))))CC[C@@H]6O))O))O |
| Heavy Atom Count | 52.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | C1CCC(C2OC3CCCC(OC4CCCCO4)C3CC2OC2CCCCO2)CC1 |
| Classyfire Subclass | Flavonoid glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1160.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(3S,4S,6S)-3,4,5-trihydroxy-6-[7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-5-yl]oxyoxan-2-yl]methyl 3-oxobutanoate |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Gsk 4 400 Rule | False |
| Molecular Formula | C33H39O19+ |
| Scaffold Graph Node Bond Level | c1ccc(-c2[o+]c3cccc(OC4CCCCO4)c3cc2OC2CCCCO2)cc1 |
| Inchi Key | HZAKNKYJKHNQEI-MANFDWTISA-O |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 13.0 |
| Synonyms | malvidin 3-(6"-malonylglucoside)-5-glucoside |
| Esol Class | Soluble |
| Functional Groups | CC(C)=O, CO, COC(C)=O, cO, cOC, cO[C@@H](C)OC, c[o+]c |
| Compound Name | Malvidin 3-glucoside-5-(6''-malonylglucoside) |
| Exact Mass | 739.209 |
| Formal Charge | 1.0 |
| Monoisotopic Mass | 739.209 |
| Hydrogen Bond Acceptor Count | 18.0 |
| Molecular Weight | 739.6 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C33H38O19/c1-12(35)4-23(37)47-11-22-26(40)28(42)30(44)32(52-22)49-17-8-14(36)7-16-15(17)9-20(50-33-29(43)27(41)25(39)21(10-34)51-33)31(48-16)13-5-18(45-2)24(38)19(6-13)46-3/h5-9,21-22,25-30,32-34,39-44H,4,10-11H2,1-3H3,(H-,36,38)/p+1/t21?,22?,25-,26-,27?,28+,29?,30?,32-,33-/m1/s1 |
| Smiles | CC(=O)CC(=O)OCC1[C@H]([C@@H](C([C@@H](O1)OC2=CC(=CC3=[O+]C(=C(C=C23)O[C@H]4C(C([C@@H](C(O4)CO)O)O)O)C5=CC(=C(C(=C5)OC)O)OC)O)O)O)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Malva Sylvestris (Plant) Rel Props:Reference:ISBN:9788172362461