3',6-Disinapoylsucrose
PubChem CID: 11968389
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| Compound Synonyms | 139891-98-8, 3',6-Disinapoylsucrose, 3,6'-Disinapoyl sucrose, (3-Sinapoyl)fructofuranosyl-(6-sinapoyl)glucopyranoside, XNG7ST1C16, CHEMBL3581233, 3-SF-6-Sglu, [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2S,3S,4R,5R)-4-hydroxy-3-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate, (Z/E)-3 inverted exclamation marka,6-Disinapoylsucrose, Disinapoyl sucrose, (2S,3S,4R,5R)-4-Hydroxy-2,5-bis(hydroxymethyl)-2-(((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-((((E)-3-(4-hydroxy-3,5-dimethoxyphenyl)acryloyl)oxy)methyl)tetrahydro-2H-pyran-2-yl)oxy)tetrahydrofuran-3-yl (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)acrylate, (E)-3',6-Disinapoylsucrose, 3,6-Disinapoylsucrose, UNII-XNG7ST1C16, 1,2-Disinapoyl diglucoside, 3, 6'-Disinapoyl Sucrose, 3a(2),6-Disinapoylsucrose, 3, 6 inverted exclamation marka-Disinapoyl Sucrose, SCHEMBL24938372, EX-A8005G, HY-N1414R, CHEBI:228839, DTXSID401314173, HY-N1414, BDBM50456573, beta-D-(3-Sinapoyl)fructofuranosyl-alpha-D-(6-sinapoyl)glucopyranoside, 3,6'-DISINAPOYLSUCROSE ESTER, AKOS030530164, MD74546, (E)-3',6-Disinapoylsucrose (Standard), 1ST40068, DA-69893, MS-31331, CS-0016838, F17677, 3',6-Disinapoylsucrose, >=90% (LC/MS-UV), 3,6 inverted exclamation marka-disinapoyl sucrose, .ALPHA.-D-GLUCOPYRANOSIDE, 3-O-((2E)-3-(4-HYDROXY-3,5-DIMETHOXYPHENYL)-1-OXO-2-PROPEN-1-YL)-.BETA.-D-FRUCTOFURANOSYL, 6-((2E)-3-(4-HYDROXY-3,5-DIMETHOXYPHENYL)-2-PROPENOATE), .BETA.-D-(3-O-SINAPOYL)-FRUCTOFURANOSYL-(2->1)-.ALPHA.-D-(6-O-SINAPOYL)-GLUCOPYRANOSIDE, alpha-D-glucopyranoside, 3-O-(3-(4-hydroxy-3,5-dimethoxyphenyl)-1-oxo-2-propenyl)-beta-D-fructofuranosyl, 6-(3-(4-hydroxy-3,5-dimethoxyphenyl)-2-propenoate), (1(E),6(E))- |
|---|---|
| Topological Polar Surface Area | 279.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 53.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1210.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Uniprot Id | P00338 |
| Iupac Name | [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2S,3S,4R,5R)-4-hydroxy-3-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate |
| Prediction Hob | 0.0 |
| Target Id | NPT644 |
| Xlogp | -0.5 |
| Molecular Formula | C34H42O19 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FHIJMQWMMZEFBL-OPSYHMPNSA-N |
| Fcsp3 | 0.4705882352941176 |
| Logs | -2.715 |
| Rotatable Bond Count | 17.0 |
| Logd | 0.197 |
| Compound Name | 3',6-Disinapoylsucrose |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 754.232 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 754.232 |
| Hydrogen Bond Acceptor Count | 19.0 |
| Molecular Weight | 754.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -3.2559313698113246 |
| Inchi | InChI=1S/C34H42O19/c1-45-18-9-16(10-19(46-2)26(18)39)5-7-24(37)49-14-23-28(41)30(43)31(44)33(50-23)53-34(15-36)32(29(42)22(13-35)52-34)51-25(38)8-6-17-11-20(47-3)27(40)21(12-17)48-4/h5-12,22-23,28-33,35-36,39-44H,13-15H2,1-4H3/b7-5+,8-6+/t22-,23-,28-,29-,30+,31-,32+,33-,34+/m1/s1 |
| Smiles | COC1=CC(=CC(=C1O)OC)/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)O[C@]3([C@H]([C@@H]([C@H](O3)CO)O)OC(=O)/C=C/C4=CC(=C(C(=C4)OC)O)OC)CO)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Polygala Sibirica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Polygala Tenuifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Raphanus Sativus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all