EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:213207 - Ankaraholide B

ChEBI IDCHEBI:213207
ChEBI NameAnkaraholide B
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC91H154O28
Net Charge0
Average Mass1696.205
Monoisotopic Mass1695.06266
SMILESCO[C@@H]1C[C@@H](O)C[C@@H](O)[C@H](C)[C@@H]([C@@H](C)[C@@H](O)[C@@H](C)CC[C@H]2C[C@H](OC)C[C@H](C)O2)OC(=O)/C=C\C(C)=C/C[C@H](O[C@H]2OC[C@H](O)[C@@H](OC)[C@H]2OC)C[C@@H]2C=CC[C@@H](C[C@H](OC)C(C)[C@@H](O)C[C@@H](O)[C@H](C)[C@@H]([C@@H](C)[C@@H](O)[C@@H](C)CC[C@H]3C[C@H](OC)C[C@H](C)O3)OC(=O)/C=C\C(C)=C/C[C@H](O[C@H]3OC[C@H](O)[C@@H](OC)[C@H]3OC)C[C@@H]3C=CC[C@@H](C1)O3)O2
InChIInChI=1S/C91H154O28/c1-51-26-32-69(116-90-88(108-18)86(106-16)77(96)49-110-90)42-63-22-20-24-65(114-63)44-73(104-14)40-62(92)41-74(93)58(8)84(60(10)82(100)53(3)30-34-67-45-71(102-12)38-55(5)112-67)118-80(98)36-28-52(2)27-33-70(117-91-89(109-19)87(107-17)78(97)50-111-91)43-64-23-21-25-66(115-64)47-79(105-15)57(7)75(94)48-76(95)59(9)85(119-81(99)37-29-51)61(11)83(101)54(4)31-35-68-46-72(103-13)39-56(6)113-68/h20-23,26-29,36-37,53-79,82-97,100-101H,24-25,30-35,38-50H2,1-19H3/b36-28-,37-29-,51-26-,52-27-/t53-,54-,55-,56-,57?,58-,59-,60-,61-,62+,63-,64-,65-,66-,67-,68-,69-,70-,71+,72+,73+,74+,75-,76+,77-,78-,79-,82-,83-,84-,85-,86+,87+,88+,89+,90+,91+/m0/s1
InChIKeyKMBIYPMGRFQUNL-GAJUXCKKSA-N
Species of MetaboliteComponentSourceComments
Geitlerinema (ncbitaxon:63132) - PubMed (15787510)
ChEBI Ontology
Outgoing Relation(s)
Ankaraholide B (CHEBI:213207) is a macrolide (CHEBI:25106)
IUPAC Name 
(1R,3S,5E,7Z,11S,12S,13R,15S,17S,19S,23R,25S,27Z,29E,33S,34S,35R,37S,39R,41S)-13,15,35,37-tetrahydroxy-3,25-bis[[(2R,3R,4R,5S)-5-hydroxy-3,4-dimethoxyoxan-2-yl]oxy]-11,33-bis[(2S,3S,4S)-3-hydroxy-6-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]-4-methylhexan-2-yl]-17,39-dimethoxy-6,12,16,28,34-pentamethyl-10,32,45,46-tetraoxatricyclo[39.3.1.119,23]hexatetraconta-5,7,21,27,29,43-hexaene-9,31-dione