Cyanidin 3-O-sambubioside chloride
PubChem CID: 3084569
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| Compound Synonyms | 33012-73-6, Cyanidin-3-O-sambubioside chloride, CYANIDIN-3-SAMBUBIOSIDE, cyanidin 3-sambubioside chloride, Cyanidin 3-sambubioside, Sambicyanin, Cyanidin 3-sambubioside (chloride), 4BIT5WSL15, Cyanidine 3-sambubioside, (2S,3R,4S,5R)-2-[(2S,3R,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol, chloride, CYANIDIN 3-O-SAMBUBIOSIDE CHLORIDE, cyanidin 3-O-(2-O-xylopyranosylglycopyranoside), cyanidin-3-O-sambubioside, 3-(((2S,3R,4S,5S,6R)-4,5-Dihydroxy-6-(hydroxymethyl)-3-(((2S,3R,4S,5R)-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl)oxy)tetrahydro-2H-pyran-2-yl)oxy)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium chloride, UNII-4BIT5WSL15, DTXSID30954628, HY-N2533, AKOS030573597, MC31212, 3,5,7,3',4'-Pentahydroxyflavylium-3-O-beta-D-xylopyranosyl-(1-2)-beta-D-glucopyranoside, DA-72451, MS-30754, PD164898, CS-0022804, G16169, Q9333097, CYANIDIN 3-O-(2-O-beta-XYLOPYRANOSYL)-beta-GLUCOPYRANOSIDE, CYANIDIN 3-O-(2-O-.BETA.-XYLOPYRANOSYL)-.BETA.-GLUCOPYRANOSIDE, 1-BENZOPYRYLIUM, 2-(3,4-DIHYDROXYPHENYL)-5,7-DIHYDROXY-3-((2-O-.BETA.-D-XYLOPYRANOSYL-.BETA.-D-GLUCOPYRANOSYL)OXY)-, CHLORIDE (1:1), 1-Benzopyrylium, 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-((2-O-beta-D-xylopyranosyl-beta-D-glucopyranosyl)oxy)-, chloride, 1-BENZOPYRYLIUM, 2-(3,4-DIHYDROXYPHENYL)-5,7-DIHYDROXY-3-((2-O-beta-D-XYLOPYRANOSYL-beta-D-GLUCOPYRANOSYL)OXY)-, CHLORIDE (1:1), 2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-3-[(2-O-beta-D-xylopyranosyl-beta-D-glucopyranosyl)oxy]-1-benzopyrylium Chloride, 3-{[(2S,3R,4S,5S,6R)-4,5-DIHYDROXY-6-(HYDROXYMETHYL)-3-{[(2S,3R,4S,5R)-3,4,5-TRIHYDROXYOXAN-2-YL]OXY}OXAN-2-YL]OXY}-2-(3,4-DIHYDROXYPHENYL)-5,7-DIHYDROXY-1??-CHROMEN-1-YLIUM CHLORIDE, FLAVYLIUM, 4',5,5',7-TETRAHYDROXY-3-((2-O-.BETA.-D-XYLOPYRANOSYL-.BETA.-D-GLUCOPYRANOSYL)OXY)-, CHLORIDE, FLAVYLIUM, 4',5,5',7-TETRAHYDROXY-3-((2-O-beta-D-XYLOPYRANOSYL-beta-D-GLUCOPYRANOSYL)OXY)-, CHLORIDE |
|---|---|
| Topological Polar Surface Area | 240.0 |
| Hydrogen Bond Donor Count | 10.0 |
| Inchi Key | BWHXEGJOYVNGQH-XOBUMVIESA-N |
| Rotatable Bond Count | 6.0 |
| Heavy Atom Count | 42.0 |
| Compound Name | Cyanidin 3-O-sambubioside chloride |
| Exact Mass | 616.119 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 616.119 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 852.0 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 616.9 |
| Database Name | npass_chem_all;pubchem |
| Covalent Unit Count | 2.0 |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (2S,3R,4S,5R)-2-[(2S,3R,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol, chloride |
| Total Atom Stereocenter Count | 9.0 |
| Nih Violation | True |
| Total Bond Stereocenter Count | 0.0 |
| Inchi | InChI=1S/C26H28O15.ClH/c27-7-18-20(34)21(35)24(41-25-22(36)19(33)15(32)8-37-25)26(40-18)39-17-6-11-13(30)4-10(28)5-16(11)38-23(17)9-1-2-12(29)14(31)3-9, /h1-6,15,18-22,24-27,32-36H,7-8H2,(H3-,28,29,30,31), 1H/t15-,18-,19+,20-,21+,22-,24-,25+,26-, /m1./s1 |
| Smiles | C1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC4=C(C=C(C=C4[O+]=C3C5=CC(=C(C=C5)O)O)O)O)CO)O)O)O)O)O.[Cl-] |
| Is Pains | True |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C26H29ClO15 |
- 1. Outgoing r'ship
FOUND_INto/from Hibiscus Sabdariffa (Plant) Rel Props:Source_db:npass_chem_all