1,2-Disinapoylgentiobiose
PubChem CID: 131751000
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| Compound Synonyms | 1,2-Disinapoylgentiobiose |
|---|---|
| Topological Polar Surface Area | 279.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 53.0 |
| Description | Constituent of broccoli florets (Brassica oleracea variety italica). 1,2-Disinapoylgentiobiose is found in broccoli and brassicas. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1190.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [4,5-dihydroxy-2-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl] (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | -0.2 |
| Is Pains | False |
| Molecular Formula | C34H42O19 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MBGNTECDWBKCKH-KQQUZDAGSA-N |
| Fcsp3 | 0.4705882352941176 |
| Rotatable Bond Count | 16.0 |
| Synonyms | 1,2-Disinapoylgentiobiose |
| Compound Name | 1,2-Disinapoylgentiobiose |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 754.232 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 754.232 |
| Hydrogen Bond Acceptor Count | 19.0 |
| Molecular Weight | 754.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -3.4794313698113215 |
| Inchi | InChI=1S/C34H42O19/c1-45-17-9-15(10-18(46-2)25(17)38)5-7-23(36)52-32-30(43)28(41)22(14-49-33-31(44)29(42)27(40)21(13-35)50-33)51-34(32)53-24(37)8-6-16-11-19(47-3)26(39)20(12-16)48-4/h5-12,21-22,27-35,38-44H,13-14H2,1-4H3/b7-5+,8-6+ |
| Smiles | COC1=CC(=CC(=C1O)OC)/C=C/C(=O)OC2C(C(C(OC2OC(=O)/C=C/C3=CC(=C(C(=C3)OC)O)OC)COC4C(C(C(C(O4)CO)O)O)O)O)O |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Brassica Oleracea (Plant) Rel Props:Source_db:cmaup_ingredients