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CHEBI:214507 - Neo-debromoaplysiatoxin B

ChEBI IDCHEBI:214507
ChEBI NameNeo-debromoaplysiatoxin B
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SubmitterMetaboLights
DownloadsMolfile
FormulaC27H38O6
Net Charge0
Average Mass458.595
Monoisotopic Mass458.26684
SMILESCO[C@@H](CC[C@H](C)[C@H]1O[C@@]23C[C@H](OC(=O)C2=C(O)[C@H](C)CC3(C)C)[C@@H]1C)c1cccc(O)c1
InChIInChI=1S/C27H38O6/c1-15(10-11-20(31-6)18-8-7-9-19(28)12-18)24-17(3)21-14-27(33-24)22(25(30)32-21)23(29)16(2)13-26(27,4)5/h7-9,12,15-17,20-21,24,28-29H,10-11,13-14H2,1-6H3/t15-,16+,17-,20-,21-,24+,27-/m0/s1
InChIKeyAXOGDPFMSLPSGB-FFHNPLLASA-N
Species of MetaboliteComponentSourceComments
Lyngbya (ncbitaxon:28073) - PubMed (29345130)
ChEBI Ontology
Outgoing Relation(s)
Neo-debromoaplysiatoxin B (CHEBI:214507) is a benzyl ether (CHEBI:59859)
IUPAC Name 
(1R,4R,9S,10S,11R)-5-hydroxy-11-[(2S,5S)-5-(3-hydroxyphenyl)-5-methoxypentan-2-yl]-2,2,4,10-tetramethyl-8,12-dioxatricyclo[7.3.1.01,6]tridec-5-en-7-one
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64808768ChemSpider