CHEBI:80043 - Nodularin

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name Nodularin
ChEBI ID CHEBI:80043
Stars This entity has been manually annotated by a third party.
Supplier Information No supplier information found for this compound.
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Formula C41H60N8O10
Net Charge 0
Average Mass 824.96270
Monoisotopic Mass 824.44324
InChI InChI=1S/C41H60N8O10/c1-8-31-38(54)48-34(40(57)58)26(5)36(52)46-29(15-12-20-44-41(42)43)37(53)45-28(25(4)35(51)47-30(39(55)56)18-19-33(50)49(31)6)17-16-23(2)21-24(3)32(59-7)22-27-13-10-9-11-14-27/h8-11,13-14,16-17,21,24-26,28-30,32,34H,12,15,18-20,22H2,1-7H3,(H,45,53)(H,46,52)(H,47,51)(H,48,54)(H,55,56)(H,57,58)(H4,42,43,44)/b17-16+,23-21+,31-8-/t24-,25-,26-,28-,29-,30+,32-,34+/m0/s1
InChIKey IXBQSRWSVIBXNC-HSKGSTCASA-N
SMILES CO[C@@H](Cc1ccccc1)[C@@H](C)\C=C(C)\C=C\[C@@H]1NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](C)[C@@H](NC(=O)\C(=C\C)N(C)C(=O)CC[C@@H](NC(=O)[C@H]1C)C(O)=O)C(O)=O
ChEBI Ontology
Outgoing Nodularin (CHEBI:80043) is a ether (CHEBI:25698)
Manual Xref Database
C15713 KEGG COMPOUND
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Registry Number Type Source
118399-22-7 CAS Registry Number KEGG COMPOUND
Last Modified
08 October 2014