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CHEBI:227507 - Spicarin A

Default Structure
ChEBI IDCHEBI:227507
ChEBI NameSpicarin A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC42H53NO13
Net Charge0
Average Mass779.880
Monoisotopic Mass779.35169
SMILESCO[C@H]1O[C@H]([C@@H]2CC(=O)[C@H](OC(C)=O)CC/C(C)=C/[C@H]3C=C(C)[C@@H](C)[C@H]4[C@H](CC(C)C)NC(=O)[C@]43C2=O)c2c(OC(C)=O)c(OC(C)=O)c(OC(C)=O)c(C)c21
InChIInChI=1S/C42H53NO13/c1-18(2)14-29-34-21(5)20(4)16-27-15-19(3)12-13-31(52-23(7)44)30(48)17-28(39(49)42(27,34)41(50)43-29)36-33-32(40(51-11)56-36)22(6)35(53-24(8)45)38(55-26(10)47)37(33)54-25(9)46/h15-16,18,21,27-29,31,34,36,40H,12-14,17H2,1-11H3,(H,43,50)/b19-15+/t21-,27+,28+,29+,31-,34+,36-,40+,42+/m1/s1
InChIKeyIFYZIZDFLGYRKI-QNHVJJQVSA-N
Roles Classification
Biological Role:
fungal metabolite  Any eukaryotic metabolite produced during a metabolic reaction in fungi, the kingdom that includes microorganisms such as the yeasts and moulds.
ChEBI Ontology
Outgoing Relation(s)
Spicarin A (CHEBI:227507) has role fungal metabolite (CHEBI:76946)
Spicarin A (CHEBI:227507) is a cytochalasin (CHEBI:23528)
IUPAC Name 
[(1S,3S,6R,9E,11S,14S,15R,16S)-9,13,14-trimethyl-16-(2-methylpropyl)-2,5,18-trioxo-3-[(1R,3S)-5,6,7-triacetyloxy-3-methoxy-4-methyl-1,3-dihydro-2-benzouran-1-yl]-17-azatricyclo[9.7.0.01,15]octadeca-9,12-dien-6-yl] acetate
Manual XrefsDatabases
40256735ChemSpider