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CHEBI:213703 - Asperindole C

ChEBI IDCHEBI:213703
ChEBI NameAsperindole C
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SubmitterMetaboLights
DownloadsMolfile
FormulaC33H38ClNO8
Net Charge0
Average Mass612.119
Monoisotopic Mass611.22859
SMILESCC(=O)OC(C)(C)C(=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/C33H38ClNO8/c1-17(36)41-28(2,3)27(38)43-29(4)16-40-33-12-11-30(5)31(6)18(9-10-32(30,39)24(33)15-23(37)26(29)42-33)13-21-20-8-7-19(34)14-22(20)35-25(21)31/h7-8,14-15,18,26,35,39H,9-13,16H2,1-6H3/t18-,26-,29-,30+,31+,32+,33+/m0/s1
InChIKeyWDGFSNBUWSQZCQ-JSGVMICJSA-N
Species of MetaboliteComponentSourceComments
Aspergillusspecies (ncbitaxon:5065) - PubMed (29987238)
ChEBI Ontology
Outgoing Relation(s)
Asperindole C (CHEBI:213703) is a organic heterotricyclic compound (CHEBI:26979)
Asperindole C (CHEBI:213703) 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] 2-acetyloxy-2-methylpropanoate
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71048419ChemSpider