CHEBI:206588 - Citrinadin 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 Citrinadin B
ChEBI ID CHEBI:206588
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C28H39N3O4
Net Charge 0
Average Mass 481.637
Monoisotopic Mass 481.29406
InChI InChI=1S/C28H39N3O4/c1-16-9-7-10-17-13-28(34)25(4,5)27(14-26(28,29-6)15-31(16)17)19-12-8-11-18(20(19)30-23(27)33)21(32)22-24(2,3)35-22/h8,11-12,16-17,22,29,34H,7,9-10,13-15H2,1-6H3,(H,30,33)/t16-,17+,22-,26+,27-,28-/m1/s1
InChIKey FMXABKNHBZJYPO-AMZVHIOHSA-N
SMILES O=C1NC=2C(C(=O)[C@H]3OC3(C)C)=CC=CC2[C@@]14C([C@]5(O)C[C@@H]6CCC[C@H](N6C[C@]5(C4)NC)C)(C)C
Metabolite of Species Details
Penicillium citrinum (NCBI:txid5077) See: PubMed
ChEBI Ontology
Outgoing Citrinadin B (CHEBI:206588) has functional parent δ-amino acid (CHEBI:35931)
Citrinadin B (CHEBI:206588) is a organonitrogen compound (CHEBI:35352)
Citrinadin B (CHEBI:206588) is a organooxygen compound (CHEBI:36963)
IUPAC Name
(3S,3'aS,6'R,9'aS,10'aR)-7-[(2S)-3,3-dimethyloxirane-2-carbonyl]-10'a-hydroxy-1',1',6'-trimethyl-3'a-(methylamino)spiro[1H-indole-3,2'-3,4,6,7,8,9,9a,10-octahydrocyclopenta[b]quinolizine]-2-one
Manual Xref Database
9816279 ChemSpider
View more database links