CHEBI:225145 - 24-Demethyl-bafilomycin A2

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 24-Demethyl-bafilomycin A2
ChEBI ID CHEBI:225145
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C35H58O9
Net Charge 0
Average Mass 622.840
Monoisotopic Mass 622.40808
InChI InChI=1S/C35H58O9/c1-12-28-24(6)27(36)19-35(42-11,44-28)26(8)32(38)25(7)33-29(40-9)15-13-14-20(2)16-22(4)31(37)23(5)17-21(3)18-30(41-10)34(39)43-33/h13-15,17-18,22-29,31-33,36-38H,12,16,19H2,1-11H3/b15-13-,20-14-,21-17-,30-18+/t22-,23+,24-,25-,26-,27+,28+,29-,31-,32+,33+,35+/m0/s1
InChIKey MGJAFGPYKTZIPD-PBBDGCSSSA-N
SMILES O=C1O[C@@H]([C@@H](OC)C=CC=C(C[C@@H]([C@@H]([C@@H](C=C(C=C1OC)C)C)O)C)C)[C@H]([C@@H](O)[C@@H]([C@@]2(O[C@@H]([C@@H](C)[C@@H](C2)O)CC)OC)C)C
Metabolite of Species Details
Streptomycesspecies CS (NCBI:txid876169) See: PubMed
ChEBI Ontology
Outgoing 24-Demethyl-bafilomycin A2 (CHEBI:225145) is a macrolide (CHEBI:25106)
IUPAC Name
(3E,5Z,7R,8S,9S,11Z,13Z,15S,16R)-16-[(2S,3R,4S)-4-[(2R,4R,5S,6R)-6-ethyl-4-hydroxy-2-methoxy-5-methyloxan-2-yl]-3-hydroxypentan-2-yl]-8-hydroxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one
Manual Xref Database
78437767 ChemSpider
View more database links