CHEBI:168805 - Bismahanine

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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 Bismahanine
ChEBI ID CHEBI:168805
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C46H48N2O4
Net Charge 0
Average Mass 692.900
Monoisotopic Mass 692.36141
InChI InChI=1S/C46H48N2O4/c1-25(2)11-9-17-45(7)19-15-30-40-34(22-28(6)43(30)51-45)32-23-35(38(50)24-36(32)47-40)39-37(49)14-13-29-33-21-27(5)44-31(41(33)48-42(29)39)16-20-46(8,52-44)18-10-12-26(3)4/h11-16,19-24,47-50H,9-10,17-18H2,1-8H3
InChIKey DUWZYYIUQUHQBX-UHFFFAOYSA-N
SMILES O1C(CCC=C(C)C)(C=CC=2C=3NC4=C(C3C=C(C12)C)C=CC(O)=C4C=5C=C6C7=C(NC6=CC5O)C8=C(OC(CCC=C(C)C)(C=C8)C)C(=C7)C)C
Metabolite of Species Details
Malus domestica (NCBI:txid3750) Found in exocarp (BTO:0000733). of strain Malus x domestica Borkh. cv. Ruixue See: MetaboLights Study
ChEBI Ontology
Outgoing Bismahanine (CHEBI:168805) is a carbazoles (CHEBI:48513)
IUPAC Name
10-[9-hydroxy-3,5-dimethyl-3-(4-methylpent-3-enyl)-11H-pyrano[3,2-a]carbazol-8-yl]-3,5-dimethyl-3-(4-methylpent-3-enyl)-11H-pyrano[3,2-a]carbazol-9-ol
Manual Xrefs Databases
8502781 ChemSpider
HMDB0040773 HMDB
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