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CHEBI:226591 - Wakodecaline B

ChEBI IDCHEBI:226591
ChEBI NameWakodecaline B
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SubmitterMetaboLights
DownloadsMolfile
FormulaC25H35NO6
Net Charge0
Average Mass445.556
Monoisotopic Mass445.24644
SMILESCC(=O)/C=C/[C@H]1[C@H](C(=O)N(C)[C@H](CO)C(=O)O)C(=O)[C@@]2(C)[C@@H]1C(C)=C[C@H]1C[C@@H](C)CC[C@@H]12
InChIInChI=1S/C25H35NO6/c1-13-6-9-18-16(10-13)11-14(2)21-17(8-7-15(3)28)20(22(29)25(18,21)4)23(30)26(5)19(12-27)24(31)32/h7-8,11,13,16-21,27H,6,9-10,12H2,1-5H3,(H,31,32)/b8-7+/t13-,16+,17-,18-,19+,20-,21+,25+/m0/s1
InChIKeyARANVBSJVTTXRP-KGMUJOTPSA-N
Species of MetaboliteComponentSourceComments
Pyrenochaetopsis (ncbitaxon:798144) - PubMed (28901329)
ChEBI Ontology
Outgoing Relation(s)
Wakodecaline B (CHEBI:226591) is a diterpenoid (CHEBI:23849)
IUPAC Name 
(2R)-2-[[(2S,3R,3aS,5aR,7S,9aS,9bR)-4,7,9b-trimethyl-1-oxo-3-[(E)-3-oxobut-1-enyl]-3,3a,5a,6,7,8,9,9a-octahydro-2H-cyclopenta[a]naphthalene-2-carbonyl]-methylamino]-3-hydroxypropanoic acid
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78438833ChemSpider