CHEBI:211428 - Fendleric acid B

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ChEBI Name Fendleric acid B
ChEBI ID CHEBI:211428
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C28H42O8
Net Charge 0
Average Mass 506.636
Monoisotopic Mass 506.28797
InChI InChI=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
InChIKey XPNNJVKLBKAGMX-SCEHDBFJSA-N
SMILES O=C(O)C1=C(OC)C(=C(OC[C@H]2[C@](O)(CC[C@@H]3[C@@]2(CCCC3(C)C)C)C)C4=C1[C@@H](O[C@@H]4OC)OC)C
Metabolite of Species Details
Hypoxylon (NCBI:txid42308) See: PubMed
Roles Classification
Chemical Role(s): Bronsted acid
A molecular entity capable of donating a hydron to an acceptor (Bronsted base).
(via oxoacid )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing 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