2-Feruloyl-1,2'-disinapoylgentiobiose
PubChem CID: 131751001
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| Compound Synonyms | 2-Feruloyl-1,2'-disinapoylgentiobiose, [6-[[4,5-dihydroxy-3-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4,5-dihydroxy-2-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxyoxan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate, (6-((4,5-dihydroxy-3-((E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl)oxy-6-(hydroxymethyl)oxan-2-yl)oxymethyl)-4,5-dihydroxy-2-((E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl)oxyoxan-3-yl) (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate, 2-((3,4-Dihydroxy-6-(((2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl)oxy)-5-(((2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl)oxy)oxan-2-yl)methoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl (2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoic acid, 2-[(3,4-Dihydroxy-6-{[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}-5-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}oxan-2-yl)methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl (2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoic acid, CHEBI:180773 |
|---|---|
| Topological Polar Surface Area | 315.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 66.0 |
| Description | Constituent of broccoli florets (Brassica oleracea variety italica). 2-Feruloyl-1,2'-disinapoylgentiobiose is found in broccoli and brassicas. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1600.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [6-[[4,5-dihydroxy-3-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4,5-dihydroxy-2-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxyoxan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 2.0 |
| Is Pains | False |
| Molecular Formula | C44H50O22 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AZUSMVXIHUPOCX-UQYOVKQCSA-N |
| Fcsp3 | 0.3863636363636363 |
| Rotatable Bond Count | 21.0 |
| Synonyms | 2-Feruloyl-1,2'-disinapoylgentiobiose |
| Compound Name | 2-Feruloyl-1,2'-disinapoylgentiobiose |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 930.279 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 930.279 |
| Hydrogen Bond Acceptor Count | 22.0 |
| Molecular Weight | 930.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 3.0 |
| Esol | -5.706062581818184 |
| Inchi | InChI=1S/C44H50O22/c1-56-25-14-21(6-10-24(25)46)7-11-32(47)65-42-40(55)38(53)31(63-44(42)66-34(49)13-9-23-17-28(59-4)36(51)29(18-23)60-5)20-61-43-41(39(54)37(52)30(19-45)62-43)64-33(48)12-8-22-15-26(57-2)35(50)27(16-22)58-3/h6-18,30-31,37-46,50-55H,19-20H2,1-5H3/b11-7+,12-8+,13-9+ |
| Smiles | COC1=CC(=CC(=C1O)OC)/C=C/C(=O)OC2C(C(C(OC2OCC3C(C(C(C(O3)OC(=O)/C=C/C4=CC(=C(C(=C4)OC)O)OC)OC(=O)/C=C/C5=CC(=C(C=C5)O)OC)O)O)CO)O)O |
| Defined Bond Stereocenter Count | 3.0 |
- 1. Outgoing r'ship
FOUND_INto/from Brassica Oleracea (Plant) Rel Props:Source_db:cmaup_ingredients