2-Feruloyl-1-sinapoylgentiobiose
PubChem CID: 131750999
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| Compound Synonyms | 2-Feruloyl-1-sinapoylgentiobiose, [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-methoxyphenyl)prop-2-enoate, (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-methoxyphenyl)prop-2-enoate, 4,5-Dihydroxy-3-(((2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl)oxy)-6-(((3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy)methyl)oxan-2-yl (2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoic acid, 4,5-Dihydroxy-3-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl (2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoic acid, 1-Sinapoyl-2-feruloylgentiobiose, CHEBI:197026, DTXSID401341784, 195006-74-7 |
|---|---|
| Topological Polar Surface Area | 270.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 51.0 |
| Description | Constituent of broccoli florets (Brassica oleracea variety italica). 2-Feruloyl-1-sinapoylgentiobiose is found in broccoli and brassicas. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1150.0 |
| 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-methoxyphenyl)prop-2-enoate |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | -0.2 |
| Is Pains | False |
| Molecular Formula | C33H40O18 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QYKVHEQRAXPEEL-XVYDYJIPSA-N |
| Fcsp3 | 0.4545454545454545 |
| Rotatable Bond Count | 15.0 |
| Synonyms | 2-Feruloyl-1-sinapoylgentiobiose |
| Compound Name | 2-Feruloyl-1-sinapoylgentiobiose |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 724.221 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 724.221 |
| Hydrogen Bond Acceptor Count | 18.0 |
| Molecular Weight | 724.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -3.3847406470588246 |
| Inchi | InChI=1S/C33H40O18/c1-44-18-10-15(4-7-17(18)35)5-8-23(36)50-31-29(42)27(40)22(14-47-32-30(43)28(41)26(39)21(13-34)48-32)49-33(31)51-24(37)9-6-16-11-19(45-2)25(38)20(12-16)46-3/h4-12,21-22,26-35,38-43H,13-14H2,1-3H3/b8-5+,9-6+ |
| Smiles | COC1=CC(=CC(=C1O)OC)/C=C/C(=O)OC2C(C(C(C(O2)COC3C(C(C(C(O3)CO)O)O)O)O)O)OC(=O)/C=C/C4=CC(=C(C=C4)O)OC |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Brassica Oleracea (Plant) Rel Props:Source_db:cmaup_ingredients