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CHEBI:224394 - Thioansamycin

ChEBI IDCHEBI:224394
ChEBI NameThioansamycin
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC44H54N2O10S
Net Charge0
Average Mass802.987
Monoisotopic Mass802.34992
SMILESCC(=O)NCCSC1=C2NC(=O)/C(C)=C\C=C/C=C/[C@H](C)[C@@H](O)CC(=O)/C(C)=C/C[C@H](O)/C=C/[C@H](C)[C@H](O)[C@@H](C)/C=C(\C)C(=O)c3c(O)c(C)cc(c3C1=O)C2=O
InChIInChI=1S/C44H54N2O10S/c1-23-12-10-9-11-13-26(4)44(56)46-37-41(54)32-21-29(7)40(53)36(35(32)42(55)43(37)57-19-18-45-30(8)47)39(52)28(6)20-27(5)38(51)25(3)15-17-31(48)16-14-24(2)34(50)22-33(23)49/h9-15,17,20-21,23,25,27,31,33,38,48-49,51,53H,16,18-19,22H2,1-8H3,(H,45,47)(H,46,56)/b11-9-,12-10+,17-15+,24-14+,26-13-,28-20+/t23-,25-,27-,31-,33-,38-/m0/s1
InChIKeyXUIJMVSUNMETDU-QBQZDQQESA-N
Species of MetaboliteComponentSourceComments
Streptomyces (ncbitaxon:1883) - PubMed (9820235)
ChEBI Ontology
Outgoing Relation(s)
Thioansamycin (CHEBI:224394) is a azamacrocycle (CHEBI:52898)
Thioansamycin (CHEBI:224394) is a keratan 6'-sulfate (CHEBI:18331)
IUPAC Name 
N-[2-[[(7E,9S,10S,11S,12E,14S,16E,20S,21S,22E,24Z,26Z)-4,10,14,20-tetrahydroxy-3,7,9,11,17,21,27-heptamethyl-6,18,28,32,34-pentaoxo-29-azatricyclo[28.3.1.05,33]tetratriaconta-1(33),2,4,7,12,16,22,24,26,30-decaen-31-yl]sulanyl]ethyl]acetamide