CHEBI:202688 - 2-Demethylmonensin A

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name 2-Demethylmonensin A
ChEBI ID CHEBI:202688
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C35H60O11
Net Charge 0
Average Mass 656.854
Monoisotopic Mass 656.41356
InChI InChI=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
InChIKey VEKHNDDXEHXNQF-IYMWSLOVSA-N
SMILES O=C(O)C[C@H](OC)[C@@H]([C@H]1OC2(O[C@@]([C@@H]3O[C@@]([C@@H]4O[C@@H]([C@H]5O[C@](O)([C@H](C)C[C@@H]5C)CO)C[C@@H]4C)(CC)CC3)(C)CC2)C[C@@H]([C@H]1C)O)C
Metabolite of Species Details
Streptomyces virginiae (NCBI:txid1961) 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 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 Xref Database
78442553 ChemSpider
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