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CHEBI:211318 - Emestrin F

ChEBI IDCHEBI:211318
ChEBI NameEmestrin F
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SubmitterMetaboLights
DownloadsMolfile
FormulaC27H22N2O9S2
Net Charge0
Average Mass582.612
Monoisotopic Mass582.07667
SMILESCOc1ccc2cc1Oc1cc(ccc1O)C[C@]13SS[C@@]4(C(=O)N1C)[C@H](O)C1=COC=C[C@H](OC2=O)[C@H]1N4C3=O
InChIInChI=1S/C27H22N2O9S2/c1-28-25(34)27-22(31)15-12-36-8-7-18-21(15)29(27)24(33)26(28,39-40-27)11-13-3-5-16(30)19(9-13)37-20-10-14(23(32)38-18)4-6-17(20)35-2/h3-10,12,18,21-22,30-31H,11H2,1-2H3/t18-,21-,22+,26+,27+/m0/s1
InChIKeyHMRONKUXQQHMSE-UXNWCUSXSA-N
Species of MetaboliteComponentSourceComments
Armillaria (ncbitaxon:47424) - PubMed (23140424)
ChEBI Ontology
Outgoing Relation(s)
Emestrin F (CHEBI:211318) is a azamacrocycle (CHEBI:52898)
Emestrin F (CHEBI:211318) is a keratan 6'-sulfate (CHEBI:18331)
IUPAC Name 
(1R,3S,9S,24R,32R)-19,32-dihydroxy-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