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CHEBI:198057 - 19-s-methylgeldanamycin

ChEBI IDCHEBI:198057
ChEBI Name19-s-methylgeldanamycin
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC30H42N2O9S
Net Charge0
Average Mass606.738
Monoisotopic Mass606.26110
SMILESCOC1=C2C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@H](OC(N)=O)[C@@H](OC)/C=C\C=C(/C)C(=O)NC(=C(SC)C1=O)C2=O
InChIInChI=1S/C30H42N2O9S/c1-15-12-19-24(34)22(28(42-8)25(35)27(19)40-7)32-29(36)16(2)10-9-11-20(38-5)26(41-30(31)37)18(4)14-17(3)23(33)21(13-15)39-6/h9-11,14-15,17,20-21,23,26,33H,12-13H2,1-8H3,(H2,31,37)(H,32,36)/b11-9-,16-10+,18-14+/t15-,17+,20+,21+,23-,26+/m1/s1
InChIKeyXGLOPHLGVPTCBN-WUNXPXPTSA-N
Species of MetaboliteComponentSourceComments
Streptomyces hygroscopicus (ncbitaxon:1912) - PubMed (21559026)
ChEBI Ontology
Outgoing Relation(s)
19-s-methylgeldanamycin (CHEBI:198057) is a azamacrocycle (CHEBI:52898)
19-s-methylgeldanamycin (CHEBI:198057) is a keratan 6'-sulfate (CHEBI:18331)
IUPAC Name 
[(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-13-hydroxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-21-methylsulanyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate
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78436312ChemSpider