EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:227567 - 21-deoxybafilomycin A2

ChEBI IDCHEBI:227567
ChEBI Name21-deoxybafilomycin A2
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC36H60O8
Net Charge0
Average Mass620.868
Monoisotopic Mass620.42882
SMILESCO/C1=C\C(C)=C\[C@@H](C)[C@@H](O)[C@@H](C)C/C(C)=C/C=C/[C@H](OC)[C@@H]([C@@H](C)[C@@H](O)[C@H](C)[C@@]2(OC)CC[C@H](C)[C@@H](C(C)C)O2)OC1=O
InChIInChI=1S/C36H60O8/c1-21(2)33-24(5)16-17-36(42-12,44-33)28(9)32(38)27(8)34-29(40-10)15-13-14-22(3)18-25(6)31(37)26(7)19-23(4)20-30(41-11)35(39)43-34/h13-15,19-21,24-29,31-34,37-38H,16-18H2,1-12H3/b15-13+,22-14+,23-19+,30-20-/t24-,25-,26+,27-,28-,29-,31-,32+,33+,34+,36+/m0/s1
InChIKeyHZCRBHGKBVMGBU-JRFVUCHVSA-N
Species of MetaboliteComponentSourceComments
Kitasatospora albolonga (ncbitaxon:68173) - PubMed (26933756)
ChEBI Ontology
Outgoing Relation(s)
21-deoxybafilomycin A2 (CHEBI:227567) is a macrolide (CHEBI:25106)
IUPAC Name 
(3Z,5E,7R,8S,9S,11E,13E,15S,16R)-8-hydroxy-16-[(2S,3R,4S)-3-hydroxy-4-[(2R,5S,6R)-2-methoxy-5-methyl-6-propan-2-yloxan-2-yl]pentan-2-yl]-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one