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CHEBI:225770 - Arenicolin B

Default Structure
ChEBI IDCHEBI:225770
ChEBI NameArenicolin B
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC34H48O12
Net Charge0
Average Mass648.746
Monoisotopic Mass648.31458
SMILESCCCCCCCc1cc(OC(=O)c2c(CCCCCCC)cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2O)cc(O)c1C(=O)O
InChIInChI=1S/C34H48O12/c1-3-5-7-9-11-13-19-15-21(17-23(37)25(19)33(42)43)45-34(44)26-20(14-12-10-8-6-4-2)16-22(36)27(29(26)39)32-31(41)30(40)28(38)24(18-35)46-32/h15-17,24,28,30-32,35-41H,3-14,18H2,1-2H3,(H,42,43)/t24-,28-,30+,31-,32+/m1/s1
InChIKeyBTOYUMUJLZUAPC-JRJKXFMVSA-N
Species of MetaboliteComponentSourceComments
Phialomyces arenicola (ncbitaxon:168477) - PubMed (31999116)
ChEBI Ontology
Outgoing Relation(s)
Arenicolin B (CHEBI:225770) is a carbonyl compound (CHEBI:36586)
IUPAC Name 
2-heptyl-4-[6-heptyl-2,4-dihydroxy-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzoyl]oxy-6-hydroxybenzoic acid