CHEBI:213703 - Asperindole C

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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 Asperindole C
ChEBI ID CHEBI:213703
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C33H38ClNO8
Net Charge 0
Average Mass 612.120
Monoisotopic Mass 611.22859
InChI InChI=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
InChIKey WDGFSNBUWSQZCQ-JSGVMICJSA-N
SMILES ClC1=CC=2NC=3[C@@]4([C@@]5([C@](O)(C6=CC(=O)[C@H]7[C@](OC(=O)C(OC(=O)C)(C)C)(C)CO[C@@]6(O7)CC5)CC[C@H]4CC3C2C=C1)C)C
Metabolite of Species Details
Aspergillusspecies (NCBI:txid5065) See: PubMed
ChEBI Ontology
Outgoing 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
Manual Xref Database
71048419 ChemSpider
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