Delphinidin 3-glucosylglucoside
PubChem CID: 5316496
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| Compound Synonyms | Delphinidin 3-glucosylglucoside, 3-O-[Glucosyl-(1->?)-glucoside], 3,3',4',5,5',7-Hexahydroxyflavylium(1+), 3-O-(Glucosyl-(1->?)-glucoside), (2R,3R,4S,5S,6R)-2-[[(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]-6-(hydroxymethyl)oxane-3,4,5-triol, 5,7-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-2-(3,4,5-trihydroxyphenyl)-1$l^{4}-chromen-1-ylium, (2R,3R,4S,5S,6R)-2-(((2R,3S,4S,5R,6S)-6-(5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromenylium-3-yl)oxy-3,4,5-trihydroxyoxan-2-yl)methoxy)-6-(hydroxymethyl)oxane-3,4,5-triol, 5,7-dihydroxy-3-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-((((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy)methyl)oxan-2-yl)oxy)-2-(3,4,5-trihydroxyphenyl)-1$l^(4)-chromen-1-ylium, DTXSID001341532, Delphinidin 3-O-glucosyl-glucoside |
|---|---|
| Topological Polar Surface Area | 281.0 |
| Hydrogen Bond Donor Count | 12.0 |
| Heavy Atom Count | 44.0 |
| Description | Isolated from various plant subspecies [CCD]. Delphinidin 3-glucosylglucoside is found in flaxseed, blackcurrant, and garden onion (variety). |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 919.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (2R,3R,4S,5S,6R)-2-[[(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]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Class | Flavonoids |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Flavonoid glycosides |
| Molecular Formula | C27H31O17+ |
| Prediction Swissadme | 0.0 |
| Inchi Key | WIIMVXRNTVGXEQ-LCENJUANSA-O |
| Fcsp3 | 0.4444444444444444 |
| Logs | -1.686 |
| Rotatable Bond Count | 7.0 |
| Logd | -0.398 |
| Synonyms | 3-O-[Glucosyl-(1->?)-glucoside], 3,3',4',5,5',7-Hexahydroxyflavylium(1+), 3,3',4',5,5',7-Hexahydroxyflavylium(1+), 3-O-[Glucosyl-(1->?)-glucoside], Delphinidin 3-diglucoside, Delphinidin 3-glucosylglucoside |
| Compound Name | Delphinidin 3-glucosylglucoside |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 627.156 |
| Formal Charge | 1.0 |
| Monoisotopic Mass | 627.156 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 627.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Esol | -0.8224645090909128 |
| Inchi | InChI=1S/C27H30O17/c28-6-16-19(34)21(36)23(38)26(43-16)40-7-17-20(35)22(37)24(39)27(44-17)42-15-5-10-11(30)3-9(29)4-14(10)41-25(15)8-1-12(31)18(33)13(32)2-8/h1-5,16-17,19-24,26-28,34-39H,6-7H2,(H4-,29,30,31,32,33)/p+1/t16-,17-,19-,20-,21+,22+,23-,24-,26-,27-/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)CO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Anthocyanidin-3-O-glycosides |
- 1. Outgoing r'ship
FOUND_INto/from Allium Cepa (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Eichhornia Crassipes (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Lagerstroemia Indica (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Linum Usitatissimum (Plant) Rel Props:Source_db:fooddb_chem_all - 5. Outgoing r'ship
FOUND_INto/from Ribes Nigrum (Plant) Rel Props:Source_db:fooddb_chem_all