CHEBI:227802 - 13-oxofumitremorgin B

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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 13-oxofumitremorgin B
ChEBI ID CHEBI:227802
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C27H31N3O5
Net Charge 0
Average Mass 477.561
Monoisotopic Mass 477.22637
InChI InChI=1S/C27H31N3O5/c1-15(2)10-12-28-20-14-17(35-5)8-9-18(20)22-23(28)21(13-16(3)4)30-25(32)19-7-6-11-29(19)26(33)27(30,34)24(22)31/h8-10,13-14,19,21,34H,6-7,11-12H2,1-5H3/t19-,21-,27+/m0/s1
InChIKey PKXCLEPXRNTYPU-BKCZMFJTSA-N
SMILES O=C1N2[C@H](C(=O)N3[C@@]1(O)C(=O)C=4C5=C(C=C(OC)C=C5)N(C4[C@@H]3C=C(C)C)CC=C(C)C)CCC2
Metabolite of Species Details
Sordaria (NCBI:txid5146) See: DOI
ChEBI Ontology
Outgoing 13-oxofumitremorgin B (CHEBI:227802) is a β-carbolines (CHEBI:60834)
IUPAC Name
(1R,12S,15S)-1-hydroxy-7-methoxy-10-(3-methylbut-2-enyl)-12-(2-methylprop-1-enyl)-10,13,19-triazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-3(11),4(9),5,7-tetraene-2,14,20-trione
Manual Xrefs Databases
4IL PDBeChem
78437843 ChemSpider
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