CHEBI:202333 - 2-Demethylmonensin B

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
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 B
ChEBI ID CHEBI:202333
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C34H58O11
Net Charge 0
Average Mass 642.827
Monoisotopic Mass 642.39791
InChI InChI=1S/C34H58O11/c1-18-13-20(3)34(39,17-35)44-28(18)25-14-19(2)30(41-25)32(7)10-9-26(42-32)31(6)11-12-33(45-31)16-23(36)21(4)29(43-33)22(5)24(40-8)15-27(37)38/h18-26,28-30,35-36,39H,9-17H2,1-8H3,(H,37,38)/t18-,19-,20+,21+,22-,23-,24-,25+,26+,28-,29-,30+,31-,32-,33?,34-/m0/s1
InChIKey PTNKQCLZZIRAHK-FOOOHGOBSA-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)(C)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 B (CHEBI:202333) is a heterocyclic fatty acid (CHEBI:48847)
IUPAC Name
(3S,4S)-4-[(2S,7S,8R,9S)-7-hydroxy-2-[(2R,5S)-5-[(2R,3S,5R)-5-[(2S,3S,5R,6R)-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-3-methoxypentanoic acid
Manual Xref Database
78442545 ChemSpider
View more database links