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CHEBI:220504 - 3alpha-(3'-butylcarboxyacetoxy)oxepanoquercinic acid C

Default Structure
ChEBI IDCHEBI:220504
ChEBI Name3alpha-(3'-butylcarboxyacetoxy)oxepanoquercinic acid C
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC38H60O8
Net Charge0
Average Mass644.890
Monoisotopic Mass644.42882
SMILESCCCCOC(=O)CC(=O)O[C@@H]1CCC2(C)C3=C(CCC2C1(C)C)[C@]1(C)CC[C@@H]2[C@H](C)CC(O)([C@H](C)C(C)C(=O)O)O[C@H](C3)C21C
InChIInChI=1S/C38H60O8/c1-10-11-18-44-31(39)20-32(40)45-29-15-16-35(7)27-19-30-37(9)25(22(2)21-38(43,46-30)24(4)23(3)33(41)42)14-17-36(37,8)26(27)12-13-28(35)34(29,5)6/h22-25,28-30,43H,10-21H2,1-9H3,(H,41,42)/t22-,23?,24-,25-,28?,29-,30-,35?,36+,37?,38?/m1/s1
InChIKeyBMOGLDJYNKJONY-TYDKQVDASA-N
Species of MetaboliteComponentSourceComments
Rhodofomes roseus (ncbitaxon:34475) - PubMed (19264113)
ChEBI Ontology
Outgoing Relation(s)
3alpha-(3'-butylcarboxyacetoxy)oxepanoquercinic acid C (CHEBI:220504) is a triterpenoid (CHEBI:36615)
IUPAC Name 
(3R)-3-[(1S,7R,13R,17R,18R)-7-(3-butoxy-3-oxopropanoyl)oxy-15-hydroxy-1,6,6,10,17,21-hexamethyl-14-oxapentacyclo[11.7.1.02,11.05,10.018,21]henicos-2(11)-en-15-yl]-2-methylbutanoic acid
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78445210ChemSpider