1,2,2'-Trisinapoylgentiobioside
PubChem CID: 131753036
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| Compound Synonyms | 1,2,2'-Trisinapoylgentiobioside, [2-[[3,4-dihydroxy-5,6-bis[[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy]oxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate, (2-((3,4-dihydroxy-5,6-bis(((E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl)oxy)oxan-2-yl)methoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl) (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate, 2-((3,4-dihydroxy-5,6-bis((((2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)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-5,6-bis({[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)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:184433, 155380-01-1, 2-{[3,4-dihydroxy-5,6-bis({[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)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-enoate |
|---|---|
| Topological Polar Surface Area | 324.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 68.0 |
| Description | Constituent of broccoli florets. 1,2,2'-Trisinapoylgentiobioside is found in broccoli and brassicas. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1640.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [2-[[3,4-dihydroxy-5,6-bis[[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy]oxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate |
| Prediction Hob | 0.0 |
| Class | Cinnamic acids and derivatives |
| Xlogp | 2.0 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Hydroxycinnamic acids and derivatives |
| Molecular Formula | C45H52O23 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HVHNDGOZMSAQDC-SRDSWEMOSA-N |
| Fcsp3 | 0.4 |
| Rotatable Bond Count | 22.0 |
| Synonyms | 1,2,2'-Trisinapoylgentiobioside |
| Substituent Name | Hydroxycinnamic acid glycoside, O-cinnamoyl glycoside, Cinnamic acid ester, Coumaric acid or derivatives, O-glycosyl compound, Glycosyl compound, Disaccharide, M-dimethoxybenzene, Dimethoxybenzene, Methoxyphenol, Tricarboxylic acid or derivatives, Phenylpropene, Methoxybenzene, Styrene, Phenol ether, Anisole, Phenol, Fatty acid ester, Alkyl aryl ether, Fatty acyl, Benzenoid, Oxane, Saccharide, Monocyclic benzene moiety, Alpha,beta-unsaturated carboxylic ester, Enoate ester, Secondary alcohol, Carboxylic acid ester, 1,2-diol, Oxacycle, Organoheterocyclic compound, Ether, Carboxylic acid derivative, Acetal, Hydrocarbon derivative, Primary alcohol, Organooxygen compound, Carbonyl group, Alcohol, Aromatic heteromonocyclic compound |
| Compound Name | 1,2,2'-Trisinapoylgentiobioside |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 960.29 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 960.29 |
| Hydrogen Bond Acceptor Count | 23.0 |
| Molecular Weight | 960.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 3.0 |
| Esol | -5.801387952941179 |
| Inchi | InChI=1S/C45H52O23/c1-57-24-13-21(14-25(58-2)35(24)50)7-10-32(47)66-42-40(55)38(53)30(19-46)64-44(42)63-20-31-39(54)41(56)43(67-33(48)11-8-22-15-26(59-3)36(51)27(16-22)60-4)45(65-31)68-34(49)12-9-23-17-28(61-5)37(52)29(18-23)62-6/h7-18,30-31,38-46,50-56H,19-20H2,1-6H3/b10-7+,11-8+,12-9+ |
| 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)OC)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