delphinidin 3-O-(6''-O-malonyl)-beta-D-glucoside
PubChem CID: 14311158
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| Compound Synonyms | delphinidin 3-O-(6''-O-malonyl)-beta-D-glucoside, Delphinidin 3-(6''-malonyl-glucoside), CHEBI:55334, Delphinidin 3-O-(6''-malonylglucoside), Delphinidin 3-O-(6''-malonyl-glucoside), Delphinidin 3-O-(6-O-malonyl-beta-D-glucoside), Q27124240, 3-[[(2R,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid, 3-{[(2S,3R,4S,5S,6R)-6-{[(2-carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl]oxy}-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-1$l^{4}-chromen-1-ylium, 5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromenium-3-yl 6-O-(carboxyacetyl)-beta-D-glucopyranoside |
|---|---|
| Topological Polar Surface Area | 245.0 |
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 845.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 3-[[(2R,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid |
| Prediction Hob | 0.0 |
| Molecular Formula | C24H23O15+ |
| Prediction Swissadme | 0.0 |
| Inchi Key | FNFHDAUGLIPVPU-XQKZCQIMSA-O |
| Fcsp3 | 0.2916666666666667 |
| Logs | -3.092 |
| Rotatable Bond Count | 8.0 |
| Logd | -0.009 |
| Compound Name | delphinidin 3-O-(6''-O-malonyl)-beta-D-glucoside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 551.104 |
| Formal Charge | 1.0 |
| Monoisotopic Mass | 551.104 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 551.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.4909743435897465 |
| Inchi | InChI=1S/C24H22O15/c25-9-3-11(26)10-5-15(23(37-14(10)4-9)8-1-12(27)19(32)13(28)2-8)38-24-22(35)21(34)20(33)16(39-24)7-36-18(31)6-17(29)30/h1-5,16,20-22,24,33-35H,6-7H2,(H5-,25,26,27,28,29,30,32)/p+1/t16-,20-,21+,22-,24-/m1/s1 |
| Smiles | C1=C(C=C(C(=C1O)O)O)C2=[O+]C3=CC(=CC(=C3C=C2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)CC(=O)O)O)O)O)O)O |
| Nring | 4.0 |
| 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