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CHEBI:168999 - 3-alpha,20-alpha-dihydroxy-5-beta-pregnane 3-glucuronide
| Formula | C27H44O8 |
| Net Charge | 0 |
| Average Mass | 496.641 |
| Monoisotopic Mass | 496.30362 |
| SMILES | CC(O)C1CCC2C3CCC4CC(OC5OC(C(=O)O)C(O)C(O)C5O)CCC4(C)C3CCC12C |
| InChI | InChI=1S/C27H44O8/c1-13(28)17-6-7-18-16-5-4-14-12-15(8-10-26(14,2)19(16)9-11-27(17,18)3)34-25-22(31)20(29)21(30)23(35-25)24(32)33/h13-23,25,28-31H,4-12H2,1-3H3,(H,32,33) |
| InChIKey | ZFFFJLDTCLJDHL-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-alpha,20-alpha-dihydroxy-5-beta-pregnane 3-glucuronide (CHEBI:168999) is a steroid glucosiduronic acid (CHEBI:26763) |
| IUPAC Name |
|---|
| 3,4,5-trihydroxy-6-[[17-(1-hydroxyethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxane-2-carboxylic acid |
| Manual Xrefs | Databases |
|---|---|
| HMDB0010352 | HMDB |
| 2769991 | ChemSpider |
| LMST05010060 | LIPID MAPS |