CHEBI:219343 - Epicochalasine A

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name Epicochalasine A
ChEBI ID CHEBI:219343
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C42H49NO12
Net Charge 0
Average Mass 759.849
Monoisotopic Mass 759.32548
InChI InChI=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
InChIKey PJHRZUSXSYCLII-CLTUIWDFSA-N
SMILES O=C1[C@@]23C(=O)N[C@H]([C@@H]2[C@H](C)C(=C[C@@H]3C=C(CC[C@H]([C@@H]4[C@H]5[C@H]1[C@@H]6O[C@H]5C78[C@@]69[C@@]%10(C(=O)[C@@]7(O)C(=O)[C@@]%11(C%10=COC%11)[C@]([C@@]8(O)O4)(O)C([C@H]9C)=O)C)O)C)C)CC(C)C
Metabolite of Species Details
Aspergillus flavipes (NCBI:txid41900) See: PubMed
ChEBI Ontology
Outgoing 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