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CHEBI:181227 - (2R,6R)-6-[(3R,10S,12S,13R,17R)-3-(2-Carboxyacetyl)oxy-12-hydroxy-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-methylideneheptanoic acid

Default Structure
ChEBI IDCHEBI:181227
ChEBI Name(2R,6R)-6-[(3R,10S,12S,13R,17R)-3-(2-Carboxyacetyl)oxy-12-hydroxy-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-methylideneheptanoic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC34H52O7
Net Charge0
Average Mass572.783
Monoisotopic Mass572.37130
SMILES[H][C@]1([C@H](C)CCC(=C)[C@@H](C)C(=O)O)CCC2(C)C3=C(C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](OC(=O)CC(=O)O)C(C)(C)C1CC3
InChIInChI=1S/C34H52O7/c1-19(21(3)30(39)40)9-10-20(2)22-13-16-33(7)23-11-12-25-31(4,5)27(41-29(38)18-28(36)37)14-15-32(25,6)24(23)17-26(35)34(22,33)8/h20-22,25-27,35H,1,9-18H2,2-8H3,(H,36,37)(H,39,40)/t20-,21-,22-,25?,26+,27-,32-,33?,34+/m1/s1
InChIKeyHMOMGSPWDYKCAH-CBLCVTABSA-N
ChEBI Ontology
Outgoing Relation(s)
(2R,6R)-6-[(3R,10S,12S,13R,17R)-3-(2-Carboxyacetyl)oxy-12-hydroxy-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-methylideneheptanoic acid (CHEBI:181227) is a triterpenoid (CHEBI:36615)
IUPAC Name 
(2R,6R)-6-[(3R,10S,12S,13R,17R)-3-(2-carboxyacetyl)oxy-12-hydroxy-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-methylideneheptanoic acid
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