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CHEBI:211428 - Fendleric acid B

ChEBI IDCHEBI:211428
ChEBI NameFendleric acid B
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SubmitterMetaboLights
DownloadsMolfile
FormulaC28H42O8
Net Charge0
Average Mass506.636
Monoisotopic Mass506.28797
SMILESCOc1c(C)c(OC[C@@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@@]2(C)O)c2c(c1C(=O)O)[C@H](OC)O[C@@H]2OC
InChIInChI=1S/C28H42O8/c1-15-21(32-6)19(23(29)30)18-20(25(34-8)36-24(18)33-7)22(15)35-14-17-27(4)12-9-11-26(2,3)16(27)10-13-28(17,5)31/h16-17,24-25,31H,9-14H2,1-8H3,(H,29,30)/t16-,17+,24+,25-,27-,28+/m0/s1
InChIKeyXPNNJVKLBKAGMX-SCEHDBFJSA-N
Species of MetaboliteComponentSourceComments
Hypoxylon (ncbitaxon:42308) - PubMed (31476402)
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
ChEBI Ontology
Outgoing Relation(s)
Fendleric acid B (CHEBI:211428) is a methoxybenzoic acid (CHEBI:25238)
IUPAC Name 
(1S,3R)-7-[[(1S,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]-1,3,5-trimethoxy-6-methyl-1,3-dihydro-2-benzouran-4-carboxylic acid