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CHEBI:177581 - 3,16,21,28-Tetrahydroxyolean-12-en-22-yl (2Z)-2-methyl-2-butenoate

Default Structure
ChEBI IDCHEBI:177581
ChEBI Name3,16,21,28-Tetrahydroxyolean-12-en-22-yl (2Z)-2-methyl-2-butenoate
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC35H56O6
Net Charge0
Average Mass572.827
Monoisotopic Mass572.40769
SMILES[H][C@]12CC=C3[C@]4([H])CC(C)(C)[C@@H](OC(=O)/C(C)=C\C)[C@H](O)[C@]4(CO)[C@H](O)C[C@@]3(C)[C@]1(C)CC[C@@]1([H])C(C)(C)[C@@H](O)CC[C@]21C
InChIInChI=1S/C35H56O6/c1-10-20(2)29(40)41-28-27(39)35(19-36)22(17-30(28,3)4)21-11-12-24-32(7)15-14-25(37)31(5,6)23(32)13-16-33(24,8)34(21,9)18-26(35)38/h10-11,22-28,36-39H,12-19H2,1-9H3/b20-10-/t22-,23-,24+,25-,26+,27-,28-,32-,33+,34+,35-/m0/s1
InChIKeySJSCBAFROHXGCX-MAVWQDHUSA-N
Species of MetaboliteComponentSourceComments
Sus scrofa (ncbitaxon:9823) sausage (ENVO:00002166) MetaboLights (MTBLS2871)
ChEBI Ontology
Outgoing Relation(s)
3,16,21,28-Tetrahydroxyolean-12-en-22-yl (2Z)-2-methyl-2-butenoate (CHEBI:177581) is a triterpenoid (CHEBI:36615)
IUPAC Name 
[(3R,4R,4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-4,5,10-trihydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-3-yl] (Z)-2-methylbut-2-enoate
Manual XrefsDatabases
10264471ChemSpider