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CHEBI:205868 - Emestrin K

ChEBI IDCHEBI:205868
ChEBI NameEmestrin K
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SubmitterMetaboLights
DownloadsMolfile
FormulaC29H30N2O6S2
Net Charge0
Average Mass566.701
Monoisotopic Mass566.15453
SMILESCOc1ccc(C(=O)O[C@H]2C=CC=C3C[C@@]4(SC)C(=O)N(C)[C@](Cc5ccccc5)(SC)C(=O)N4[C@@H]32)cc1O
InChIInChI=1S/C29H30N2O6S2/c1-30-26(34)29(39-4)17-20-11-8-12-23(37-25(33)19-13-14-22(36-2)21(32)15-19)24(20)31(29)27(35)28(30,38-3)16-18-9-6-5-7-10-18/h5-15,23-24,32H,16-17H2,1-4H3/t23-,24-,28+,29+/m0/s1
InChIKeyLQJLELKBOGPILP-OMICENBGSA-N
Species of MetaboliteComponentSourceComments
Podospora australis (ncbitaxon:1536484) - PubMed (27557418)
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
ChEBI Ontology
Outgoing Relation(s)
Emestrin K (CHEBI:205868) is a methoxybenzoic acid (CHEBI:25238)
IUPAC Name 
[(3R,5aS,6S,10aR)-3-benzyl-2-methyl-3,10a-bis(methylsulanyl)-1,4-dioxo-6,10-dihydro-5aH-pyrazino[1,2-a]indol-6-yl] 3-hydroxy-4-methoxybenzoate
Manual XrefsDatabases
76775327ChemSpider