CHEBI:219349 - Epicochalasine B

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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 B
ChEBI ID CHEBI:219349
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)35(7)23-13-53-14-36(23,38)33(48)39(50,32(35)47)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 XRWZEKHWGQZZIW-RRVWRZJOSA-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]5C78C69[C@]%10%11C(=COC%10)[C@@](C)([C@]([C@@]7(O)O4)(O)C([C@H]9C)=O)C([C@]8(O)C%11=O)=O)O)C)C)CC(C)C
Metabolite of Species Details
Aspergillus flavipes (NCBI:txid41900) See: PubMed
ChEBI Ontology
Outgoing Epicochalasine B (CHEBI:219349) is a triterpenoid (CHEBI:36615)
IUPAC Name
(1R,3S,5S,6R,11S,14S,15R,16S,19S,21S,22S,23R,25S,27S,29S,30S,35R)-1,3,6,29-tetrahydroxy-9,13,14,27,30-pentamethyl-16-(2-methylpropyl)-4,24,33-trioxa-17-azaundecacyclo[28.6.1.02,23.02,26.03,29.05,22.011,19.015,19.021,25.026,35.031,35]heptatriaconta-9,12,31-triene-18,20,28,36,37-pentone