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CHEBI:200596 - (24E)-3,4-seco-cucurbita-4,24-diene-3,26,29-trioic acid

Default Structure
ChEBI IDCHEBI:200596
ChEBI Name(24E)-3,4-seco-cucurbita-4,24-diene-3,26,29-trioic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC30H46O6
Net Charge0
Average Mass502.692
Monoisotopic Mass502.32944
SMILESC/C(C(=O)O)=C1\CC[C@@H]2[C@@](C)(CC[C@]3(C)[C@@H]([C@@H](C)CC/C=C(\C)C(=O)O)CC[C@@]23C)[C@@H]1CCC(=O)O
InChIInChI=1S/C30H46O6/c1-18(8-7-9-19(2)26(33)34)22-14-15-30(6)24-12-10-21(20(3)27(35)36)23(11-13-25(31)32)28(24,4)16-17-29(22,30)5/h9,18,22-24H,7-8,10-17H2,1-6H3,(H,31,32)(H,33,34)(H,35,36)/b19-9+,21-20-/t18-,22+,23+,24+,28-,29+,30-/m0/s1
InChIKeyMLKGNOBMWJPGDM-OYWJSAOISA-N
Species of MetaboliteComponentSourceComments
Russula lepida (ncbitaxon:152963) - DOI (10.1002/1522-2675(20001220)83:12<3191::aid-hlca3191>3.0.co;2-v)
ChEBI Ontology
Outgoing Relation(s)
(24E)-3,4-seco-cucurbita-4,24-diene-3,26,29-trioic acid (CHEBI:200596) is a triterpenoid (CHEBI:36615)
IUPAC Name 
(E,6S)-6-[(3R,3aR,5aS,6S,7Z,9aR,9bS)-6-(2-carboxyethyl)-7-(1-carboxyethylidene)-3a,5a,9b-trimethyl-2,3,4,5,6,8,9,9a-octahydro-1H-cyclopenta[a]naphthalen-3-yl]-2-methylhept-2-enoic acid
Manual XrefsDatabases
4475290ChemSpider