Cyanidin 3-gentiobioside
PubChem CID: 11968393
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| Compound Synonyms | Cyanidin 3-gentiobioside, Cyanidin 3-O-gentiobioside, CHEBI:191499, (2R,5S)-2-[[(3R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
|---|---|
| Topological Polar Surface Area | 260.0 |
| Hydrogen Bond Donor Count | 11.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 899.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-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 | C27H31O16+ |
| Prediction Swissadme | 0.0 |
| Inchi Key | SOSQBIZNYUDNPG-ZOTFFYTFSA-O |
| Fcsp3 | 0.4444444444444444 |
| Logs | -2.287 |
| Rotatable Bond Count | 7.0 |
| Logd | -0.26 |
| Synonyms | 2-(3,4-Dihydroxyphenyl)-3-[(6-O-b-D-glucopyranosyl-b-D-glucopyranosyl)oxy]-5,7-dihydroxy-1-benzopyrylium, 2-(3,4-Dihydroxyphenyl)-3-[(6-O-β-D-glucopyranosyl-β-D-glucopyranosyl)oxy]-5,7-dihydroxy-1-benzopyrylium, Cyanidin 3-O-gentiobioside, Cyanidin 3-gentiobioside |
| Compound Name | Cyanidin 3-gentiobioside |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 611.161 |
| Formal Charge | 1.0 |
| Monoisotopic Mass | 611.161 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 611.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Esol | -0.9563286372093045 |
| Inchi | InChI=1S/C27H30O16/c28-7-17-19(33)21(35)23(37)26(42-17)39-8-18-20(34)22(36)24(38)27(43-18)41-16-6-11-13(31)4-10(29)5-15(11)40-25(16)9-1-2-12(30)14(32)3-9/h1-6,17-24,26-28,33-38H,7-8H2,(H3-,29,30,31,32)/p+1/t17-,18-,19-,20-,21+,22+,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)CO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)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 Camellia Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Pistacia Vera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Solidago Decurrens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Solidago Virgaurea (Plant) Rel Props:Source_db:npass_chem_all