CHEBI:226591 - Wakodecaline B

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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 Wakodecaline B
ChEBI ID CHEBI:226591
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C25H35NO6
Net Charge 0
Average Mass 445.556
Monoisotopic Mass 445.24644
InChI InChI=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
InChIKey ARANVBSJVTTXRP-KGMUJOTPSA-N
SMILES O=C1[C@@]2([C@@H]3[C@@H](C=C([C@@H]2[C@H]([C@@H]1C(=O)N([C@@H](C(=O)O)CO)C)/C=C/C(=O)C)C)C[C@@H](C)CC3)C
Metabolite of Species Details
Pyrenochaetopsis (NCBI:txid798144) See: PubMed
ChEBI Ontology
Outgoing 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
Manual Xref Database
78438833 ChemSpider
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