CHEBI:213690 - Asperindole A

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
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 A
ChEBI ID CHEBI:213690
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C29H32ClNO6
Net Charge 0
Average Mass 526.030
Monoisotopic Mass 525.19182
InChI InChI=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
InChIKey TXNJCXRRMWHWPI-VZTTULSBSA-N
SMILES ClC1=CC=2NC=3[C@@]4([C@@]5([C@](O)(C6=CC(=O)[C@H]7[C@](OC(=O)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 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
Manual Xref Database
71048417 ChemSpider
View more database links