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CHEBI:216477 - Emestrin E

ChEBI IDCHEBI:216477
ChEBI NameEmestrin E
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC28H24N2O10S4
Net Charge0
Average Mass676.772
Monoisotopic Mass676.03138
SMILESCOc1ccc2cc1Oc1cc(ccc1OC)[C@H](O)C13SSSS[C@@]4(C(=O)N1C)[C@H](O)C1=COC=C[C@H](OC2=O)[C@H]1N4C3=O
InChIInChI=1S/C28H24N2O10S4/c1-29-25(34)28-23(32)15-12-38-9-8-18-21(15)30(28)26(35)27(29,41-43-44-42-28)22(31)13-4-6-16(36-2)19(10-13)39-20-11-14(24(33)40-18)5-7-17(20)37-3/h4-12,18,21-23,31-32H,1-3H3/t18-,21-,22-,23+,27?,28+/m0/s1
InChIKeyBSACXXWPBIKXAX-SZEHRFTISA-N
Species of MetaboliteComponentSourceComments
Cladorrhinumspecies (ncbitaxon:2040734) - PubMed (16466022)
ChEBI Ontology
Outgoing Relation(s)
Emestrin E (CHEBI:216477) is a azamacrocycle (CHEBI:52898)
Emestrin E (CHEBI:216477) is a keratan 6'-sulfate (CHEBI:18331)
IUPAC Name 
(1R,3S,9S,23S,34R)-23,34-dihydroxy-15,19-dimethoxy-30-methyl-6,10,17-trioxa-25,26,27,28-tetrathia-2,30-diazaheptacyclo[22.4.2.11,4.12,24.112,16.118,22.03,9]tetratriaconta-4,7,12(33),13,15,18,20,22(32)-octaene-11,29,31-trione
Manual XrefsDatabases
78439793ChemSpider