1-Sinapoyl-2,2'-diferuloylgentiobiose
PubChem CID: 101758854
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| Compound Synonyms | 1-Sinapoyl-2,2'-diferuloylgentiobiose, ((2R,3R,4S,5S,6R)-2-(((2R,3S,4S,5R,6S)-3,4-dihydroxy-6-((E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl)oxy-5-((E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl)oxyoxan-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-6-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy-5-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate, DTXSID201341819 |
|---|---|
| Topological Polar Surface Area | 305.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 64.0 |
| Description | 1-sinapoyl-2,2'-diferuloylgentiobiose is a member of the class of compounds known as hydroxycinnamic acid glycosides. Hydroxycinnamic acid glycosides are glycosylated hydoxycinnamic acids derivatives. 1-sinapoyl-2,2'-diferuloylgentiobiose is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). 1-sinapoyl-2,2'-diferuloylgentiobiose can be found in broccoli, which makes 1-sinapoyl-2,2'-diferuloylgentiobiose a potential biomarker for the consumption of this food product. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1560.0 |
| 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-6-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy-5-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxyoxan-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 | C43H48O21 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JULNRMTUIWVSQY-KAVFSUIXSA-N |
| Fcsp3 | 0.3720930232558139 |
| Rotatable Bond Count | 20.0 |
| Compound Name | 1-Sinapoyl-2,2'-diferuloylgentiobiose |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 900.269 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 900.269 |
| Hydrogen Bond Acceptor Count | 21.0 |
| Molecular Weight | 900.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 3.0 |
| Esol | -5.611108200000003 |
| Inchi | InChI=1S/C43H48O21/c1-55-26-15-21(5-10-24(26)45)7-12-32(47)62-40-38(53)36(51)30(19-44)60-42(40)59-20-31-37(52)39(54)41(63-33(48)13-8-22-6-11-25(46)27(16-22)56-2)43(61-31)64-34(49)14-9-23-17-28(57-3)35(50)29(18-23)58-4/h5-18,30-31,36-46,50-54H,19-20H2,1-4H3/b12-7+,13-8+,14-9+/t30-,31-,36-,37-,38+,39+,40-,41-,42-,43+/m1/s1 |
| Smiles | COC1=CC(=CC(=C1O)OC)/C=C/C(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)OC(=O)/C=C/C4=CC(=C(C=C4)O)OC)O)O)OC(=O)/C=C/C5=CC(=C(C=C5)O)OC |
| Defined Bond Stereocenter Count | 3.0 |
- 1. Outgoing r'ship
FOUND_INto/from Brassica Oleracea (Plant) Rel Props:Source_db:cmaup_ingredients