Malvidin 3-arabinoside
PubChem CID: 91810654
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| Compound Synonyms | Malvidin-3-O-arabinoside chloride, Malvidin 3-arabinoside, 28500-04-1, Malvidin arabinoside, malvidin-3-o-arabinoside, Malvidin 3-monoarabinoside, UNII-P80A93IF7N, P80A93IF7N, Malvidin 3-o-alpha-L-arabinopyranoside, 679429-95-9, Malvidin-3-O-arabinoside (chloride), 1-Benzopyrylium, 3-(arabinosyloxy)-5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-, chloride (1:1), MALVIDIN 3-O-.ALPHA.-L-ARABINOPYRANOSIDE, 1-Benzopyrylium, 3-(alpha-L-arabinopyranosyloxy)-5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-, chloride (1:1), 1-BENZOPYRYLIUM, 3-(.ALPHA.-L-ARABINOPYRANOSYLOXY)-5,7-DIHYDROXY-2-(4-HYDROXY-3,5-DIMETHOXYPHENYL)-, CHLORIDE (1:1), Malvidin-3-arabinoside, CHEBI:229161, Malvidin 3-O-arabinoside chloride, HY-N9349, FS-7470, DA-75298, 1ST168216, CS-0159497, Q27286345, (2S,3R,4S,5S)-2-[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)chromenylium-3-yl]oxyoxane-3,4,5-triol, chloride |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 159.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CC2CC3CCCCC3CC2C2CCCCC2)CC1 |
| Np Classifier Class | Anthocyanidins |
| Deep Smiles | COcccccc6O))OC))))c[o+]cccO)ccc6cc%10O[C@@H]OC[C@@H][C@@H][C@H]6O))O))O)))))))))O.[Cl-] |
| Heavy Atom Count | 34.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | C1CCC(C2OC3CCCCC3CC2OC2CCCCO2)CC1 |
| Classyfire Subclass | Flavonoid glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 623.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (2S,3R,4S,5S)-2-[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)chromenylium-3-yl]oxyoxane-3,4,5-triol, chloride |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Gsk 4 400 Rule | False |
| Molecular Formula | C22H23ClO11 |
| Scaffold Graph Node Bond Level | c1ccc(-c2[o+]c3ccccc3cc2OC2CCCCO2)cc1 |
| Inchi Key | FXWDXPVECLXGRZ-XIGYXKQDSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | malvidin 3-arabinoside, malvidin-3-arabinoside |
| Esol Class | Soluble |
| Functional Groups | CO, [Cl-], cO, cOC, cO[C@@H](C)OC, c[o+]c |
| Compound Name | Malvidin 3-arabinoside |
| Exact Mass | 498.093 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 498.093 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 498.9 |
| Gi Absorption | False |
| Covalent Unit Count | 2.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C22H22O11.ClH/c1-29-15-3-9(4-16(30-2)19(15)27)21-17(33-22-20(28)18(26)13(25)8-31-22)7-11-12(24)5-10(23)6-14(11)32-21, /h3-7,13,18,20,22,25-26,28H,8H2,1-2H3,(H2-,23,24,27), 1H/t13-,18-,20+,22-, /m0./s1 |
| Smiles | COC1=CC(=CC(=C1O)OC)C2=[O+]C3=CC(=CC(=C3C=C2O[C@H]4[C@@H]([C@H]([C@H](CO4)O)O)O)O)O.[Cl-] |
| 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 Lagerstroemia Indica (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279