Cyanidin 3-(3'',6''-dimalonylglucoside)
PubChem CID: 23724697
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| Compound Synonyms | Cyanidin 3-(3'',6''-dimalonylglucoside), 171828-60-7, Cyanidin 3-O-3'',6''-O-dimalonylglucoside, 3-[[(2R,3R,4S,5R,6S)-4-(2-carboxyacetyl)oxy-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-3,5-dihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid, CHEBI:80425, DTXSID701295017, Cyanidin 3-(3,6-dimalonylglucoside), 3-O-(3,6-Di-O-malonyl-b-D-glucopyranoside), Cyanidin 3-O-(3,6-Di-O-malonyl-b-D-glucopyranoside), Q27149474, 3-{[(2S,3R,4S,5R,6R)-4-[(2-carboxyacetyl)oxy]-6-{[(2-carboxyacetyl)oxy]methyl}-3,5-dihydroxyoxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-1$l^{4}-chromen-1-ylium |
|---|---|
| Topological Polar Surface Area | 268.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Inchi Key | CXGHPQSURHQOBH-MQWSOPDOSA-O |
| Rotatable Bond Count | 12.0 |
| Synonyms | 3,3',4',5,7-Pentahydroxyflavylium(1+), 3-O-(3,6-Di-O-malonyl-b-D-glucopyranoside), Cyanidin 3-O-(3,6-Di-O-malonyl-b-D-glucopyranoside) |
| Heavy Atom Count | 44.0 |
| Compound Name | Cyanidin 3-(3'',6''-dimalonylglucoside) |
| Description | Constituent of caucus (Allium victorialis) [CCD]. Cyanidin 3-(3'',6''-dimalonylglucoside) is found in many foods, some of which are onion-family vegetables, corn, chives, and garlic. |
| Exact Mass | 621.109 |
| Formal Charge | 1.0 |
| Monoisotopic Mass | 621.109 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1040.0 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 621.5 |
| Database Name | fooddb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 3-[[(2R,3R,4S,5R,6S)-4-(2-carboxyacetyl)oxy-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-3,5-dihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Inchi | InChI=1S/C27H24O17/c28-11-4-14(30)12-6-17(25(41-16(12)5-11)10-1-2-13(29)15(31)3-10)42-27-24(39)26(44-22(37)8-20(34)35)23(38)18(43-27)9-40-21(36)7-19(32)33/h1-6,18,23-24,26-27,38-39H,7-9H2,(H5-,28,29,30,31,32,33,34,35)/p+1/t18-,23-,24-,26+,27-/m1/s1 |
| Smiles | C1=CC(=C(C=C1C2=[O+]C3=CC(=CC(=C3C=C2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)CC(=O)O)O)OC(=O)CC(=O)O)O)O)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C27H25O17+ |
- 1. Outgoing r'ship
FOUND_INto/from Allium Sativum (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Allium Schoenoprasum (Plant) Rel Props:Source_db:fooddb_chem_all - 3. Outgoing r'ship
FOUND_INto/from Zea Mays (Plant) Rel Props:Source_db:fooddb_chem_all