Petunidin 3-O-gentiobioside
PubChem CID: 74977089
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| Compound Synonyms | Petunidin 3-O-gentiobioside |
|---|---|
| Topological Polar Surface Area | 270.0 |
| Hydrogen Bond Donor Count | 11.0 |
| Heavy Atom Count | 45.0 |
| Description | Isolated from Eugenia jambolana (jambolan). Petunidin 3-gentiobioside is found in java plum and fruits. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 947.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-[[6-[2-(3,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Nih Violation | True |
| Class | Flavonoids |
| Superclass | Phenylpropanoids and polyketides |
| Is Pains | True |
| Subclass | Flavonoid glycosides |
| Molecular Formula | C28H33O17+ |
| Inchi Key | DBJVUXSMCARDEQ-UHFFFAOYSA-O |
| Rotatable Bond Count | 8.0 |
| Synonyms | Petunidin 3-gentiobioside, Petunidin 3-O-gentiobioside |
| Compound Name | Petunidin 3-O-gentiobioside |
| Kingdom | Organic compounds |
| Exact Mass | 641.172 |
| Formal Charge | 1.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 641.172 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 641.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Inchi | InChI=1S/C28H32O17/c1-40-15-3-9(2-13(32)19(15)33)26-16(6-11-12(31)4-10(30)5-14(11)42-26)43-28-25(39)23(37)21(35)18(45-28)8-41-27-24(38)22(36)20(34)17(7-29)44-27/h2-6,17-18,20-25,27-29,34-39H,7-8H2,1H3,(H3-,30,31,32,33)/p+1 |
| Smiles | COC1=CC(=CC(=C1O)O)C2=[O+]C3=CC(=CC(=C3C=C2OC4C(C(C(C(O4)COC5C(C(C(C(O5)CO)O)O)O)O)O)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Anthocyanidin-3-O-glycosides |
- 1. Outgoing r'ship
FOUND_INto/from Eugenia Jambolana (Plant) Rel Props:Source_db:fooddb_chem_all