EMBL-EBI | Chemical Biology | ChEBI
Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search
CHEBI:168618 - (3x,5x,10x)-9,10-Didehydroisohumbertiol O-[rhamnosyl-(1->4)-rhamnosyl-(1->2)-[rhamnosyl-(1->6)]-glucoside]
| Formula | C39H62O18 |
| Net Charge | 0 |
| Average Mass | 818.907 |
| Monoisotopic Mass | 818.39362 |
| SMILES | C=CC(C)(CC1=C(C(=C)C)CCC(C)=C1)OC1OC(COC2OC(C)C(O)C(O)C2O)C(O)C(O)C1OC1OC(C)C(OC2OC(C)C(O)C(O)C2O)C(O)C1O |
| WURCS | WURCS=2.0/2,4,3/[axxxxh-1x_1-5_1*OC^XCC=^XCCC/7=C/6CCC=^XC$5/12C/3C=C/3C][axxxxm-1x_1-5]/1-2-2-2/a2-b1_a6-d1_b4-c1 |
| InChI | InChI=1S/C39H62O18/c1-9-39(8,13-20-12-16(4)10-11-21(20)15(2)3)57-38-34(28(45)25(42)22(54-38)14-50-35-30(47)26(43)23(40)17(5)51-35)56-37-32(49)29(46)33(19(7)53-37)55-36-31(48)27(44)24(41)18(6)52-36/h9,12,17-19,22-38,40-49H,1-2,10-11,13-14H2,3-8H3 |
| InChIKey | BFNFFYBOJHJTBC-UHFFFAOYSA-N |
| Species of Metabolite | Component | Source | Comments |
|---|---|---|---|
| Malus domestica (ncbitaxon:3750) | exocarp (BTO:0000733) | MetaboLights (MTBLS2384) | Strain: Malus x domestica Borkh. cv. Ruixue |
| ChEBI Ontology |
|---|
| Outgoing Relation(s) |
| (3x,5x,10x)-9,10-Didehydroisohumbertiol O-[rhamnosyl-(1->4)-rhamnosyl-(1->2)-[rhamnosyl-(1->6)]-glucoside] (CHEBI:168618) is a oligosaccharide (CHEBI:50699) |
| IUPAC Name |
|---|
| 2-[[5-[3,4-dihydroxy-6-methyl-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxy-6-[2-methyl-1-(5-methyl-2-prop-1-en-2-ylcyclohexa-1,5-dien-1-yl)but-3-en-2-yl]oxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol |
| Manual Xrefs | Databases |
|---|---|
| HMDB0040687 | HMDB |