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CHEBI:210943 - Secoemestrin C1

ChEBI IDCHEBI:210943
ChEBI NameSecoemestrin C1
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC26H22N2O7S2
Net Charge0
Average Mass538.603
Monoisotopic Mass538.08684
SMILESCN1C(=O)[C@]23CC4=COC=C[C@H](OC(=O)c5ccc(O)c(O)c5)[C@H]4N2C(=O)C1(Cc1ccccc1)SS3
InChIInChI=1S/C26H22N2O7S2/c1-27-23(32)26-13-17-14-34-10-9-20(35-22(31)16-7-8-18(29)19(30)11-16)21(17)28(26)24(33)25(27,36-37-26)12-15-5-3-2-4-6-15/h2-11,14,20-21,29-30H,12-13H2,1H3/t20-,21-,25?,26+/m0/s1
InChIKeyMAMPLLWSVYHHFB-XBIDAJIZSA-N
Species of MetaboliteComponentSourceComments
Cladorrhinumspecies (ncbitaxon:2040734) - PubMed (16466022)
ChEBI Ontology
Outgoing Relation(s)
Secoemestrin C1 (CHEBI:210943) is a 4-hydroxybenzoate ester (CHEBI:79323)
IUPAC Name 
[(1R,8S,9S)-12-benzyl-16-methyl-11,15-dioxo-5-oxa-13,14-dithia-10,16-diazatetracyclo[10.2.2.01,10.03,9]hexadeca-3,6-dien-8-yl] 3,4-dihydroxybenzoate
Manual XrefsDatabases
78439722ChemSpider