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CHEBI:198198 - Emestrin

ChEBI IDCHEBI:198198
ChEBI NameEmestrin
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SubmitterMetaboLights
DownloadsMolfile
FormulaC27H22N2O10S2
Net Charge0
Average Mass598.611
Monoisotopic Mass598.07159
SMILESCOc1ccc2cc1Oc1cc(ccc1O)[C@H](O)[C@]13SS[C@@]4(C(=O)N1C)[C@H](O)C1=COC=C[C@H](OC2=O)[C@H]1N4C3=O
InChIInChI=1S/C27H22N2O10S2/c1-28-24(34)27-22(32)14-11-37-8-7-17-20(14)29(27)25(35)26(28,40-41-27)21(31)12-3-5-15(30)18(9-12)38-19-10-13(23(33)39-17)4-6-16(19)36-2/h3-11,17,20-22,30-32H,1-2H3/t17-,20-,21-,22+,26+,27+/m0/s1
InChIKeyUWWYWUMDYAWTKK-YITDFDIYSA-N
Species of MetaboliteComponentSourceComments
Aspergillus striatus (ncbitaxon:469280) - DOI (10.1039/c39850000657)
ChEBI Ontology
Outgoing Relation(s)
Emestrin (CHEBI:198198) is a azamacrocycle (CHEBI:52898)
Emestrin (CHEBI:198198) is a keratan 6'-sulfate (CHEBI:18331)
IUPAC Name 
(1R,3S,9S,23S,24R,32R)-19,23,32-trihydroxy-15-methoxy-28-methyl-6,10,17-trioxa-25,26-dithia-2,28-diazaheptacyclo[22.2.2.11,4.12,24.112,16.118,22.03,9]dotriaconta-4,7,12(31),13,15,18,20,22(30)-octaene-11,27,29-trione
Manual XrefsDatabases
9932957ChemSpider