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CHEBI:213697 - Asperindole B

ChEBI IDCHEBI:213697
ChEBI NameAsperindole B
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SubmitterMetaboLights
DownloadsMolfile
FormulaC29H33NO6
Net Charge0
Average Mass491.584
Monoisotopic Mass491.23079
SMILESCC(=O)O[C@@]1(C)CO[C@@]23CC[C@@]4(C)[C@@](O)(CC[C@H]5Cc6c(nc7ccccc67)[C@@]54C)C2=CC(=O)[C@@H]1O3
InChIInChI=1S/C29H33NO6/c1-16(31)35-25(2)15-34-29-12-11-26(3)27(4)17(13-19-18-7-5-6-8-20(18)30-23(19)27)9-10-28(26,33)22(29)14-21(32)24(25)36-29/h5-8,14,17,24,30,33H,9-13,15H2,1-4H3/t17-,24-,25-,26+,27+,28+,29+/m0/s1
InChIKeyXJYKDKWJWFVUEB-CNHHCIOHSA-N
Species of MetaboliteComponentSourceComments
Aspergillusspecies (ncbitaxon:5065) - PubMed (29987238)
ChEBI Ontology
Outgoing Relation(s)
Asperindole B (CHEBI:213697) is a organic heterotricyclic compound (CHEBI:26979)
Asperindole B (CHEBI:213697) is a organooxygen compound (CHEBI:36963)
IUPAC Name 
[(1R,4R,5S,16S,19S,23R,24S)-19-hydroxy-4,5,24-trimethyl-22-oxo-26,27-dioxa-7-azaheptacyclo[21.3.1.01,20.04,19.05,16.06,14.08,13]heptacosa-6(14),8,10,12,20-pentaen-24-yl] acetate
Manual XrefsDatabases
71048418ChemSpider