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CHEBI:219343 - Epicochalasine A

Default Structure
ChEBI IDCHEBI:219343
ChEBI NameEpicochalasine A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC42H49NO12
Net Charge0
Average Mass759.849
Monoisotopic Mass759.32548
SMILESCC1=C[C@H]2C=C(C)[C@@H](C)[C@H]3[C@H](CC(C)C)NC(=O)[C@@]23C(=O)[C@H]2[C@@H]3[C@H](O[C@@]4(O)C56[C@@H]3O[C@@H]2[C@@]52[C@H](C)C(=O)[C@@]4(O)[C@]34COC=C3[C@@]2(C)C(=O)[C@@]6(O)C4=O)[C@H](O)CC1
InChIInChI=1S/C42H49NO12/c1-15(2)10-21-26-18(5)17(4)12-20-11-16(3)8-9-22(44)27-24-25(29(46)37(20,26)34(49)43-21)30-38-19(6)28(45)41(51)36-14-53-13-23(36)35(38,7)32(47)39(50,33(36)48)40(38,31(24)54-30)42(41,52)55-27/h11-13,15,18-22,24-27,30-31,44,50-52H,8-10,14H2,1-7H3,(H,43,49)/t18-,19-,20+,21+,22-,24-,25-,26+,27-,30+,31-,35+,36-,37+,38-,39-,40?,41?,42+/m1/s1
InChIKeyPJHRZUSXSYCLII-CLTUIWDFSA-N
Species of MetaboliteComponentSourceComments
Aspergillus flavipes (ncbitaxon:41900) - PubMed (26836964)
ChEBI Ontology
Outgoing Relation(s)
Epicochalasine A (CHEBI:219343) is a triterpenoid (CHEBI:36615)
IUPAC Name 
(1R,2S,4S,5R,6S,8R,9S,10S,12S,15S,16R,17S,20S,25R,26S,28S,30R,32R)-2,25,28,30-tetrahydroxy-4,17,18,22,32-pentamethyl-15-(2-methylpropyl)-7,27,35-trioxa-14-azaundecacyclo[28.6.1.01,33.02,28.05,29.05,32.06,10.08,29.09,26.012,16.012,20]heptatriaconta-18,21,33-triene-3,11,13,31,37-pentone