EMBL-EBI | Chemical Biology | ChEBI
Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search
CHEBI:169026 - 3,4,5-trihydroxy-6-[(4,5,6-trihydroxy-2-{[(3-methoxy-3-oxopropanoyl)oxy]methyl}oxan-3-yl)oxy]oxane-2-carboxylic acid
| Formula | C16H24O15 |
| Net Charge | 0 |
| Average Mass | 456.353 |
| Monoisotopic Mass | 456.11152 |
| SMILES | COC(=O)CC(=O)OCC1OC(O)C(O)C(O)C1OC1OC(C(=O)O)C(O)C(O)C1O |
| InChI | InChI=1S/C16H24O15/c1-27-5(17)2-6(18)28-3-4-12(9(21)10(22)15(26)29-4)30-16-11(23)7(19)8(20)13(31-16)14(24)25/h4,7-13,15-16,19-23,26H,2-3H2,1H3,(H,24,25) |
| InChIKey | KXBOAFHHSXLLHX-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) |
| 3,4,5-trihydroxy-6-[(4,5,6-trihydroxy-2-{[(3-methoxy-3-oxopropanoyl)oxy]methyl}oxan-3-yl)oxy]oxane-2-carboxylic acid (CHEBI:169026) is a glucosiduronic acid (CHEBI:24302) |
| IUPAC Name |
|---|
| 3,4,5-trihydroxy-6-[4,5,6-trihydroxy-2-[(3-methoxy-3-oxopropanoyl)oxymethyl]oxan-3-yl]oxyoxane-2-carboxylic acid |
| Manual Xrefs | Databases |
|---|---|
| HMDB0130022 | HMDB |