Petanin
PubChem CID: 131752299
Connections displayed (default: 10).
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| Compound Synonyms | PETANIN, Anthocyanidin base + 5O, 1MeO, O-Hex, O-Hex-coumaroylHex |
|---|---|
| Topological Polar Surface Area | 355.0 |
| Hydrogen Bond Donor Count | 13.0 |
| Inchi Key | BXEZTCOKOLHMKY-UHFFFAOYSA-O |
| Rotatable Bond Count | 14.0 |
| Synonyms | Petanin, Petunidin 3-O-[6-O-(4-O-(E)-p-coumaroyl-O-alpha-rhamnopyranosyl)-beta-glucopyranoside]-5-O-beta-glucopyranoside |
| Heavy Atom Count | 66.0 |
| Compound Name | Petanin |
| Description | Isolated from Solanum subspecies Petanin is found in garden tomato (variety) and potato. |
| Exact Mass | 933.266 |
| Formal Charge | 1.0 |
| Monoisotopic Mass | 933.266 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1570.0 |
| Hydrogen Bond Acceptor Count | 22.0 |
| Molecular Weight | 933.8 |
| Database Name | fooddb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [6-[[6-[2-(3,4-dihydroxy-5-methoxyphenyl)-7-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-2-methyloxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 1.0 |
| Inchi | InChI=1S/C43H48O23/c1-16-39(66-29(48)8-5-17-3-6-19(45)7-4-17)35(54)38(57)41(60-16)59-15-28-32(51)34(53)37(56)43(65-28)63-26-13-21-23(61-40(26)18-9-22(47)30(49)25(10-18)58-2)11-20(46)12-24(21)62-42-36(55)33(52)31(50)27(14-44)64-42/h3-13,16,27-28,31-39,41-44,50-57H,14-15H2,1-2H3,(H3-,45,46,47,48,49)/p+1 |
| Smiles | CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C([O+]=C4C=C(C=C(C4=C3)OC5C(C(C(C(O5)CO)O)O)O)O)C6=CC(=C(C(=C6)OC)O)O)O)O)O)O)O)OC(=O)/C=C/C7=CC=C(C=C7)O |
| Defined Bond Stereocenter Count | 1.0 |
| Molecular Formula | C43H49O23+ |
- 1. Outgoing r'ship
FOUND_INto/from Lycopersicon Esculentum (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Solanum Tuberosum (Plant) Rel Props:Source_db:fooddb_chem_all