CHEBI:141873 - 3'-oxotabernaelegantine B

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ChEBI Name 3'-oxotabernaelegantine B
ChEBI ID CHEBI:141873
Stars This entity has been manually annotated by a third party.
Submitter Mark Williams
Supplier Information
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Formula C43H52N4O6
Net Charge 0
Average Mass 720.898
Monoisotopic Mass 720.38869
InChI InChI=1S/C43H52N4O6/c1-7-22-15-24-20-43(42(50)53-6)38-26(13-14-47(39(22)43)40(24)48)28-17-29(35(51-4)19-33(28)45-38)30-16-27-23(8-2)21-46(3)34(36(27)41(49)52-5)18-31-25-11-9-10-12-32(25)44-37(30)31/h9-12,17,19,22-24,27,30,34,36,39,44-45H,7-8,13-16,18,20-21H2,1-6H3/t22-,23+,24+,27?,30+,34?,36-,39-,43+/m0/s1
InChIKey GCFJFNCWQHDGOL-QTGVYYSLSA-N
SMILES CC[C@]1(C[C@@]2(C[C@]3(C4=C(CCN([C@@]13[H])C2=O)C5=CC([C@]6(CC7[C@](CC)(CN(C)C(CC=8C9=CC=CC=C9NC68)[C@]7(C(=O)OC)[H])[H])[H])=C(C=C5N4)OC)C(=O)OC)[H])[H]
Roles Classification
Biological Role(s): metabolite
Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
(via alkaloid )
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ChEBI Ontology
Outgoing 3'-oxotabernaelegantine B (CHEBI:141873) is a monoterpenoid indole alkaloid (CHEBI:65323)
Last Modified
31 August 2018