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CHEBI:184030 - Betulinic acid methyl ester
| Formula | C31H50O3 |
| Net Charge | 0 |
| Average Mass | 470.738 |
| Monoisotopic Mass | 470.37600 |
| SMILES | [H][C@]12CC[C@@]3([H])[C@@](C)(CC[C@@]4(C(=O)OC)CC[C@@H](C(=C)C)[C@@]43[H])[C@]1(C)CC[C@@]1([H])C(C)(C)[C@@H](O)CC[C@]21C |
| InChI | InChI=1S/C31H50O3/c1-19(2)20-11-16-31(26(33)34-8)18-17-29(6)21(25(20)31)9-10-23-28(5)14-13-24(32)27(3,4)22(28)12-15-30(23,29)7/h20-25,32H,1,9-18H2,2-8H3/t20-,21+,22-,23+,24-,25+,28-,29+,30+,31-/m0/s1 |
| InChIKey | XNZIMRUZBOZIBC-JVRMVBBZSA-N |
| Species of Metabolite | Component | Source | Comments |
|---|---|---|---|
| Mus musculus (ncbitaxon:10090) | small intestine (BTO:0000651) | MetaboLights (MTBLS3486) | Strain: C57BL/6 Mouse [THESAURUS.OWL#C14424] |
| Nippostrongylus brasiliensis (ncbitaxon:27835) | Whole Organism (NCIT:C13413) | MetaboLights (MTBLS3486) |
| ChEBI Ontology |
|---|
| Outgoing Relation(s) |
| Betulinic acid methyl ester (CHEBI:184030) is a triterpenoid (CHEBI:36615) |
| IUPAC Name |
|---|
| methyl (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate |
| Manual Xrefs | Databases |
|---|---|
| 66183 | ChemSpider |