CHEBI:217269 - Asperfumigatin

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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 Asperfumigatin
ChEBI ID CHEBI:217269
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C26H31N3O7
Net Charge 0
Average Mass 497.548
Monoisotopic Mass 497.21620
InChI InChI=1S/C26H31N3O7/c1-13(2)11-18(30)28-17-12-14(36-5)8-9-15(17)19-20(28)21(25(3,4)34)29-23(32)16-7-6-10-27(16)24(33)26(29,35)22(19)31/h8-9,11-12,16,21-22,31,34-35H,6-7,10H2,1-5H3/t16-,21+,22-,26+/m0/s1
InChIKey RSHXVOKGTKPYNS-VWXOGXHKSA-N
SMILES O=C1N2[C@H](C(=O)N3[C@@]1(O)[C@@H](O)C=4C5=C(C=C(OC)C=C5)N(C4[C@@H]3C(O)(C)C)C(=O)C=C(C)C)CCC2
Metabolite of Species Details
Aspergillus fumigatus (NCBI:txid746128) See: PubMed
ChEBI Ontology
Outgoing Asperfumigatin (CHEBI:217269) is a β-carbolines (CHEBI:60834)
IUPAC Name
(1R,2S,12R,15S)-1,2-dihydroxy-12-(2-hydroxypropan-2-yl)-7-methoxy-10-(3-methylbut-2-enoyl)-10,13,19-triazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-3(11),4(9),5,7-tetraene-14,20-dione
Manual Xref Database
78441355 ChemSpider
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