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CHEBI:168660 - Withaperuvin H
| Formula | C30H42O9S |
| Net Charge | 0 |
| Average Mass | 578.724 |
| Monoisotopic Mass | 578.25495 |
| SMILES | [H][C@]12CC[C@@]3(C)[C@@](O)(CC[C@]3(O)[C@@](C)(O)[C@@]3([H])CC(C)=C(C)C(=O)O3)[C@]1([H])C[C@]1([H])SCC(O)O[C@@]3([H])C=CC(=O)[C@@]2(C)C31O |
| InChI | InChI=1S/C30H42O9S/c1-15-12-21(39-24(33)16(15)2)27(5,34)29(36)11-10-28(35)18-13-22-30(37)20(38-23(32)14-40-22)7-6-19(31)26(30,4)17(18)8-9-25(28,29)3/h6-7,17-18,20-23,32,34-37H,8-14H2,1-5H3/t17-,18+,20-,21+,22-,23?,25-,26-,27-,28+,29+,30?/m0/s1 |
| InChIKey | RALUHIBMVXYCHB-BKHUMHIESA-N |
| Species of Metabolite | Component | Source | Comments |
|---|---|---|---|
| Malus domestica (ncbitaxon:3750) | exocarp (BTO:0000733) | MetaboLights (MTBLS2384) | Strain: Malus x domestica Borkh. cv. Ruixue |
| Roles Classification |
|---|
| Biological Role: | plant metabolite Any eukaryotic metabolite produced during a metabolic reaction in plants, the kingdom that include flowering plants, conifers and other gymnosperms. |
| ChEBI Ontology |
|---|
| Outgoing Relation(s) |
| Withaperuvin H (CHEBI:168660) is a withanolide (CHEBI:74716) |
| IUPAC Name |
|---|
| (1R,2S,5S,6R,9R,10R,12S,17S)-6-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxyethyl]-6,9,15,21-tetrahydroxy-1,5-dimethyl-16-oxa-13-thiapentacyclo[10.8.1.02,10.05,9.017,21]henicos-18-en-20-one |