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CHEBI:201199 - Atlanticone B

ChEBI IDCHEBI:201199
ChEBI NameAtlanticone B
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SubmitterMetaboLights
DownloadsMolfile
FormulaC33H54O5
Net Charge0
Average Mass530.790
Monoisotopic Mass530.39712
SMILESCCCCCCCC/C=C/CCCCCCCC(=O)OC[C@]12O[C@]13CC[C@]3(C)[C@H]1CC(C)(C)C[C@@]1(O)C2=O
InChIInChI=1S/C33H54O5/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-27(34)37-25-32-28(35)31(36)24-29(2,3)23-26(31)30(4)21-22-33(30,32)38-32/h12-13,26,36H,5-11,14-25H2,1-4H3/b13-12+/t26-,30-,31+,32-,33+/m1/s1
InChIKeyNKIWJNBJTMMKSE-MALBGOLISA-N
Species of MetaboliteComponentSourceComments
Lactarius atlanticus (ncbitaxon:1032834) - DOI (10.1002/1099-0690(200203)2002:6<988::aid-ejoc988>3.0.co;2-2)
ChEBI Ontology
Outgoing Relation(s)
Atlanticone B (CHEBI:201199) is a diterpenoid (CHEBI:23849)
IUPAC Name 
[(1R,2R,5S,7S,9S)-9-hydroxy-2,11,11-trimethyl-8-oxo-6-oxatetracyclo[7.3.0.02,5.05,7]dodecan-7-yl]methyl (E)-octadec-9-enoate
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78436737ChemSpider