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CHEBI:210891 - 3alpha-carboxyacetoxy-24-methylene-23-oxolanost-8-en-26-oic acid

Default Structure
ChEBI IDCHEBI:210891
ChEBI Name3alpha-carboxyacetoxy-24-methylene-23-oxolanost-8-en-26-oic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC34H50O7
Net Charge0
Average Mass570.767
Monoisotopic Mass570.35565
SMILESC=C(C(=O)C[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@@H](OC(=O)CC(=O)O)C(C)(C)[C@@H]1CC3)C(C)C(=O)O
InChIInChI=1S/C34H50O7/c1-19(17-25(35)20(2)21(3)30(39)40)22-11-15-34(8)24-9-10-26-31(4,5)27(41-29(38)18-28(36)37)13-14-32(26,6)23(24)12-16-33(22,34)7/h19,21-22,26-27H,2,9-18H2,1,3-8H3,(H,36,37)(H,39,40)/t19-,21?,22-,26+,27-,32-,33-,34+/m1/s1
InChIKeyLJDYIANNVNRBHB-DAACNWGDSA-N
Species of MetaboliteComponentSourceComments
Daedalea quercina (ncbitaxon:40437) - DOI (10.1016/s0031-9422(00)00130-8)
ChEBI Ontology
Outgoing Relation(s)
3alpha-carboxyacetoxy-24-methylene-23-oxolanost-8-en-26-oic acid (CHEBI:210891) is a triterpenoid (CHEBI:36615)
IUPAC Name 
(6R)-6-[(3R,5R,10S,13R,14R,17R)-3-(2-carboxyacetyl)oxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-3-methylidene-4-oxoheptanoic acid
Manual XrefsDatabases
24686031ChemSpider