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CHEBI:216342 - 3-amino-27-demethoxy-27-hydroxyrifamycin S

ChEBI IDCHEBI:216342
ChEBI Name3-amino-27-demethoxy-27-hydroxyrifamycin S
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC36H44N2O12
Net Charge0
Average Mass696.750
Monoisotopic Mass696.28942
SMILESCC(=O)O[C@H]1[C@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@@H](C)/C=C/C=C(/C)C(=O)NC2=C(N)C(=O)c3c(c(O)c(C)c4c3C(=O)[C@@](C)(O/C=C/[C@H](O)[C@H]1C)O4)C2=O
InChIInChI=1S/C36H44N2O12/c1-14-10-9-11-15(2)35(47)38-26-25(37)30(44)22-23(31(26)45)29(43)19(6)33-24(22)34(46)36(8,50-33)48-13-12-21(40)16(3)32(49-20(7)39)18(5)28(42)17(4)27(14)41/h9-14,16-18,21,27-28,32,40-43H,37H2,1-8H3,(H,38,47)/b10-9+,13-12+,15-11-/t14-,16+,17+,18+,21-,27-,28+,32+,36-/m0/s1
InChIKeyDKGDRGZLHOWDIK-WAWFYKQMSA-N
Species of MetaboliteComponentSourceComments
Micromonosporaspecies (ncbitaxon:1876) - PubMed (28164711)
ChEBI Ontology
Outgoing Relation(s)
3-amino-27-demethoxy-27-hydroxyrifamycin S (CHEBI:216342) is a azamacrocycle (CHEBI:52898)
3-amino-27-demethoxy-27-hydroxyrifamycin S (CHEBI:216342) is a keratan 6'-sulfate (CHEBI:18331)
IUPAC Name 
[(7S,9E,11S,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-26-amino-2,11,15,17-tetrahydroxy-3,7,12,14,16,18,22-heptamethyl-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaen-13-yl] acetate
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