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CHEBI:202688 - 2-Demethylmonensin A

ChEBI IDCHEBI:202688
ChEBI Name2-Demethylmonensin A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC35H60O11
Net Charge0
Average Mass656.854
Monoisotopic Mass656.41356
SMILESCC[C@@]1([C@@H]2O[C@@H]([C@H]3O[C@@](O)(CO)[C@H](C)C[C@@H]3C)C[C@@H]2C)CC[C@H]([C@]2(C)CCC3(C[C@H](O)[C@@H](C)[C@@H]([C@@H](C)[C@H](CC(=O)O)OC)O3)O2)O1
InChIInChI=1S/C35H60O11/c1-9-33(31-20(3)15-26(42-31)29-19(2)14-21(4)35(40,18-36)45-29)11-10-27(43-33)32(7)12-13-34(46-32)17-24(37)22(5)30(44-34)23(6)25(41-8)16-28(38)39/h19-27,29-31,36-37,40H,9-18H2,1-8H3,(H,38,39)/t19-,20-,21+,22+,23-,24-,25-,26+,27+,29-,30-,31+,32-,33-,34?,35-/m0/s1
InChIKeyVEKHNDDXEHXNQF-IYMWSLOVSA-N
Species of MetaboliteComponentSourceComments
Streptomyces virginiae (ncbitaxon:1961) - PubMed (8931729)
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
ChEBI Ontology
Outgoing Relation(s)
2-Demethylmonensin A (CHEBI:202688) is a heterocyclic fatty acid (CHEBI:48847)
IUPAC Name 
(3S,4S)-4-[(2S,7S,8R,9S)-2-[(2R,5S)-5-ethyl-5-[(2R,3S,5R)-5-[(2S,3S,5R,6R)-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]oxolan-2-yl]-7-hydroxy-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-3-methoxypentanoic acid
Manual XrefsDatabases
78442553ChemSpider