1,2,2'-Triferuloylgentiobiose
PubChem CID: 101758855
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| Compound Synonyms | 1,2,2'-Triferuloylgentiobiose, ((2R,3R,4S,5S,6R)-2-(((2R,3S,4S,5R,6S)-3,4-dihydroxy-5,6-bis(((E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl)oxy)oxan-2-yl)methoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl) (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate, [(2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-3,4-dihydroxy-5,6-bis[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy]oxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate, DTXSID601341823 |
|---|---|
| Topological Polar Surface Area | 296.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 62.0 |
| Description | 1,2,2'-triferuloylgentiobiose is a member of the class of compounds known as hydroxycinnamic acid glycosides. Hydroxycinnamic acid glycosides are glycosylated hydoxycinnamic acids derivatives. 1,2,2'-triferuloylgentiobiose is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). 1,2,2'-triferuloylgentiobiose can be found in broccoli, which makes 1,2,2'-triferuloylgentiobiose a potential biomarker for the consumption of this food product. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1520.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-3,4-dihydroxy-5,6-bis[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy]oxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 2.1 |
| Is Pains | False |
| Molecular Formula | C42H46O20 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KHUQBGCNTVZZRF-BQCRRWLHSA-N |
| Fcsp3 | 0.3571428571428571 |
| Rotatable Bond Count | 19.0 |
| Compound Name | 1,2,2'-Triferuloylgentiobiose |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 870.258 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 870.258 |
| Hydrogen Bond Acceptor Count | 20.0 |
| Molecular Weight | 870.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 3.0 |
| Esol | -5.516560709677421 |
| Inchi | InChI=1S/C42H46O20/c1-54-27-16-21(4-10-24(27)44)7-13-32(47)60-39-37(52)35(50)30(19-43)58-41(39)57-20-31-36(51)38(53)40(61-33(48)14-8-22-5-11-25(45)28(17-22)55-2)42(59-31)62-34(49)15-9-23-6-12-26(46)29(18-23)56-3/h4-18,30-31,35-46,50-53H,19-20H2,1-3H3/b13-7+,14-8+,15-9+/t30-,31-,35-,36-,37+,38+,39-,40-,41-,42+/m1/s1 |
| Smiles | COC1=C(C=CC(=C1)/C=C/C(=O)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OC(=O)/C=C/C4=CC(=C(C=C4)O)OC)OC(=O)/C=C/C5=CC(=C(C=C5)O)OC)O)O)CO)O)O)O |
| Defined Bond Stereocenter Count | 3.0 |
- 1. Outgoing r'ship
FOUND_INto/from Brassica Oleracea (Plant) Rel Props:Source_db:cmaup_ingredients