EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:199357 - Emestrin G

ChEBI IDCHEBI:199357
ChEBI NameEmestrin G
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC27H22N2O10S
Net Charge0
Average Mass566.544
Monoisotopic Mass566.09952
SMILESCOc1ccc2cc1Oc1cc(ccc1O)[C@H](O)[C@]13S[C@@]4(C(=O)N1C)[C@H](O)C1=COC=C[C@H](OC2=O)[C@H]1N4C3=O
InChIInChI=1S/C27H22N2O10S/c1-28-24(34)27-22(32)14-11-37-8-7-17-20(14)29(27)25(35)26(28,40-27)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
InChIKeyANDDFPWMPITTPZ-YITDFDIYSA-N
Species of MetaboliteComponentSourceComments
Armillaria (ncbitaxon:47424) - PubMed (23140424)
ChEBI Ontology
Outgoing Relation(s)
Emestrin G (CHEBI:199357) is a azamacrocycle (CHEBI:52898)
Emestrin G (CHEBI:199357) is a keratan 6'-sulfate (CHEBI:18331)
IUPAC Name 
(1R,2S,16S,22S,24R,28R)-2,6,28-trihydroxy-10-methoxy-26-methyl-8,15,19-trioxa-29-thia-23,26-diazaheptacyclo[21.3.1.11,24.13,7.19,13.121,24.016,22]hentriaconta-3(31),4,6,9,11,13(30),17,20-octaene-14,25,27-trione
Manual XrefsDatabases
78442476ChemSpider