EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:186761 - 25-O-Desacetyl rifabutin

ChEBI IDCHEBI:186761
ChEBI Name25-O-Desacetyl rifabutin
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC41H56N4O11
Net Charge0
Average Mass780.916
Monoisotopic Mass780.39456
SMILESCO[C@H]1/C=C\O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(C=NN5CCN(C)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](O)[C@H]1C
InChIInChI=1S/C41H56N4O11/c1-20-11-10-12-21(2)40(53)43-31-26(19-42-45-16-14-44(8)15-17-45)36(50)28-29(37(31)51)35(49)25(6)38-30(28)39(52)41(7,56-38)55-18-13-27(54-9)22(3)33(47)24(5)34(48)23(4)32(20)46/h10-13,18-20,22-24,27,32-34,46-51H,14-17H2,1-9H3,(H,43,53)/b11-10-,18-13-,21-12-,42-19?/t20-,22-,23+,24-,27-,32-,33+,34+,41-/m0/s1
InChIKeyKUJZTIJOBQNKDR-WRIZQKTFSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS3750) Strain: C57BL/6 Mouse [NCIT:C14424]
ChEBI Ontology
Outgoing Relation(s)
25-O-Desacetyl rifabutin (CHEBI:186761) is a naphthofuran (CHEBI:39270)
IUPAC Name 
(7S,9Z,11S,12R,13S,14R,15R,16R,17S,18S,19Z,21Z)-2,13,15,17,27,29-hexahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-[(4-methylpiperazin-1-yl)iminomethyl]-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaene-6,23-dione