CHEBI:192396 - 11-OXOURSOLIC ACID ACETATE

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name 11-OXOURSOLIC ACID ACETATE
ChEBI ID CHEBI:192396
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C32H48O5
Net Charge 0
Average Mass 512.731
Monoisotopic Mass 512.35017
InChI InChI=1S/C32H48O5/c1-18-9-14-32(27(35)36)16-15-30(7)21(25(32)19(18)2)17-22(34)26-29(6)12-11-24(37-20(3)33)28(4,5)23(29)10-13-31(26,30)8/h17-19,23-26H,9-16H2,1-8H3,(H,35,36)/t18-,19+,23+,24+,25+,26-,29+,30-,31-,32+/m1/s1
InChIKey XDHCWTUZCOFKRH-CIKBGXLUSA-N
SMILES O([C@@H]1C([C@]2([C@@]([C@@]3([C@]([C@]4(C([C@]5([C@@](CC4)(CC[C@H]([C@@H]5C)C)C(O)=O)[H])=CC3=O)C)(CC2)C)[H])(CC1)C)[H])(C)C)C(=O)C
Metabolite of Species Details
Pinus radiata (NCBI:txid3347) Found in leaf (BTO:0000713). See: MetaboLights Study
ChEBI Ontology
Outgoing 11-OXOURSOLIC ACID ACETATE (CHEBI:192396) is a triterpenoid (CHEBI:36615)
IUPAC Name
(1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bS)-10-acetyloxy-1,2,6a,6b,9,9,12a-heptamethyl-13-oxo-1,2,3,4,5,6,6a,7,8,8a,10,11,12,14b-tetradecahydropicene-4a-carboxylic acid
Manual Xref Database
204161 ChemSpider
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