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CHEBI:69500 - rubiarbonol A 7-acetate
| Formula | C32H52O5 |
| Net Charge | 0 |
| Average Mass | 516.763 |
| Monoisotopic Mass | 516.38147 |
| SMILES | [H][C@]12[C@H](O)C[C@@H](C(C)C)[C@]1(CO)CC[C@]1(C)[C@]2(C)CC=C2[C@@]1([H])[C@@H](OC(C)=O)C[C@@]1([H])C(C)(C)[C@@H](O)CC[C@]21C |
| InChI | InChI=1S/C32H52O5/c1-18(2)21-15-22(35)27-31(8)12-9-20-26(30(31,7)13-14-32(21,27)17-33)23(37-19(3)34)16-24-28(4,5)25(36)10-11-29(20,24)6/h9,18,21-27,33,35-36H,10-17H2,1-8H3/t21-,22+,23-,24-,25-,26-,27+,29+,30-,31+,32+/m0/s1 |
| InChIKey | XLTANSFXBPNHCI-WVPSKIRCSA-N |
| Species of Metabolite | Component | Source | Comments |
|---|---|---|---|
| Rubia yunnanensis (IPNI:765385-1) | root (BTO:0001188) | PubMed (21973054) | Methanolic extract of air dried powdered roots. |
| 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) |
| rubiarbonol A 7-acetate (CHEBI:69500) has functional parent rubiarbonol A (CHEBI:69523) |
| rubiarbonol A 7-acetate (CHEBI:69500) has role plant metabolite (CHEBI:76924) |
| rubiarbonol A 7-acetate (CHEBI:69500) is a acetate ester (CHEBI:47622) |
| rubiarbonol A 7-acetate (CHEBI:69500) is a pentacyclic triterpenoid (CHEBI:25872) |
| rubiarbonol A 7-acetate (CHEBI:69500) is a triol (CHEBI:27136) |
| IUPAC Name |
|---|
| (1R,3S,3aR,5aS,5bS,6S,7aR,9S,11aS,13aR,13bR)-1,9-dihydroxy-3a-(hydroxymethyl)-5a,8,8,11a,13a-pentamethyl-3-(propan-2-yl)-2,3,3a,4,5,5a,5b,6,7,7a,8,9,10,11,11a,13,13a,13b-octadecahydro-1H-cyclopenta[a]chrysen-6-yl acetate |
| Synonym | Source |
|---|---|
| 7β-acetoxy-3β,19α,28-trihydroxyarbor-9(11)-ene | ChEBI |
| Registry Numbers | Sources |
|---|---|
| Reaxys:22020819 | Reaxys |
| Citations |
|---|