CHEBI:202562 - Pestalazine B

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 Pestalazine B
ChEBI ID CHEBI:202562
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C37H38N6O4
Net Charge 0
Average Mass 630.749
Monoisotopic Mass 630.29545
InChI InChI=1S/C37H38N6O4/c1-21(2)16-27-32(44)39-28(33(45)38-27)18-23-20-42(30-15-9-6-12-24(23)30)37-19-31-34(46)40-29(17-22-10-4-3-5-11-22)35(47)43(31)36(37)41-26-14-8-7-13-25(26)37/h3-15,20-21,27-29,31,36,41H,16-19H2,1-2H3,(H,38,45)(H,39,44)(H,40,46)/t27-,28+,29-,31+,36-,37+/m1/s1
InChIKey XGDLDPOMNWGMAL-OHSSISEWSA-N
SMILES O=C1N2[C@H]3NC=4C=CC=CC4[C@@]3(N5C6=C(C=CC=C6)C(=C5)C[C@@H]7NC(=O)[C@@H](CC(C)C)NC7=O)C[C@H]2C(=O)N[C@@H]1CC8=CC=CC=C8
Metabolite of Species Details
Pseudopestalotiopsis theae (NCBI:txid218556) See: PubMed
ChEBI Ontology
Outgoing Pestalazine B (CHEBI:202562) is a pyrroloindole (CHEBI:48133)
IUPAC Name
(1R,4R,7S,9S)-4-benzyl-9-[3-[[(2S,5R)-5-(2-methylpropyl)-3,6-dioxopiperazin-2-yl]methyl]indol-1-yl]-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione
Manual Xref Database
78436889 ChemSpider
View more database links