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CHEBI:181338 - [(1R,3R)-1-[(2S)-3,3-dimethyloxiran-2-yl]-3-[(1S,3R,6S,11R,12S,13R,15R,16R)-13-hydroxy-7,7,12,16-tetramethyl-14-oxo-6-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]butyl] acetate

Default Structure
ChEBI IDCHEBI:181338
ChEBI Name[(1R,3R)-1-[(2S)-3,3-dimethyloxiran-2-yl]-3-[(1S,3R,6S,11R,12S,13R,15R,16R)-13-hydroxy-7,7,12,16-tetramethyl-14-oxo-6-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]butyl] acetate
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC37H58O10
Net Charge0
Average Mass662.861
Monoisotopic Mass662.40300
SMILES[H][C@@]12CCC3C(C)(C)[C@@H](O[C@@H]4OC[C@H](O)[C@H](O)[C@H]4O)CC[C@@]34C[C@]41CC[C@@]1(C)[C@@]2(C)[C@@H](O)C(=O)[C@]1([H])[C@H](C)C[C@@H](OC(C)=O)[C@]1([H])OC1(C)C
InChIInChI=1S/C37H58O10/c1-18(15-21(45-19(2)38)30-33(5,6)47-30)25-27(41)29(43)35(8)23-10-9-22-32(3,4)24(46-31-28(42)26(40)20(39)16-44-31)11-12-36(22)17-37(23,36)14-13-34(25,35)7/h18,20-26,28-31,39-40,42-43H,9-17H2,1-8H3/t18-,20+,21-,22?,23+,24+,25+,26+,28-,29+,30+,31+,34-,35-,36-,37+/m1/s1
InChIKeyIHEJMZHKJYHVFF-FDXSHFBGSA-N
ChEBI Ontology
Outgoing Relation(s)
[(1R,3R)-1-[(2S)-3,3-dimethyloxiran-2-yl]-3-[(1S,3R,6S,11R,12S,13R,15R,16R)-13-hydroxy-7,7,12,16-tetramethyl-14-oxo-6-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]butyl] acetate (CHEBI:181338) is a triterpenoid (CHEBI:36615)
IUPAC Name 
[(1R,3R)-1-[(2S)-3,3-dimethyloxiran-2-yl]-3-[(1S,3R,6S,11R,12S,13R,15R,16R)-13-hydroxy-7,7,12,16-tetramethyl-14-oxo-6-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]butyl] acetate
Manual XrefsDatabases
29814541ChemSpider