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CHEBI:213690 - Asperindole A

ChEBI IDCHEBI:213690
ChEBI NameAsperindole A
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SubmitterMetaboLights
DownloadsMolfile
FormulaC29H32ClNO6
Net Charge0
Average Mass526.029
Monoisotopic Mass525.19182
SMILESCC(=O)O[C@@]1(C)CO[C@@]23CC[C@@]4(C)[C@@](O)(CC[C@H]5Cc6c(nc7cc(Cl)ccc67)[C@@]54C)C2=CC(=O)[C@@H]1O3
InChIInChI=1S/C29H32ClNO6/c1-15(32)36-25(2)14-35-29-10-9-26(3)27(4)16(7-8-28(26,34)22(29)13-21(33)24(25)37-29)11-19-18-6-5-17(30)12-20(18)31-23(19)27/h5-6,12-13,16,24,31,34H,7-11,14H2,1-4H3/t16-,24-,25-,26+,27+,28+,29+/m0/s1
InChIKeyTXNJCXRRMWHWPI-VZTTULSBSA-N
Species of MetaboliteComponentSourceComments
Aspergillusspecies (ncbitaxon:5065) - PubMed (29987238)
ChEBI Ontology
Outgoing Relation(s)
Asperindole A (CHEBI:213690) is a organic heterotricyclic compound (CHEBI:26979)
Asperindole A (CHEBI:213690) is a organooxygen compound (CHEBI:36963)
IUPAC Name 
[(1R,4R,5S,16S,19S,23R,24S)-10-chloro-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(13),9,11,20-pentaen-24-yl] acetate
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71048417ChemSpider