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CHEBI:205854 - Emestrin I

ChEBI IDCHEBI:205854
ChEBI NameEmestrin I
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SubmitterMetaboLights
DownloadsMolfile
FormulaC29H30N2O7S2
Net Charge0
Average Mass582.700
Monoisotopic Mass582.14944
SMILESCOc1ccc(C(=O)O[C@H]2C=COC=C3C[C@@]4(SC)C(=O)N(C)[C@](Cc5ccccc5)(SC)C(=O)N4[C@@H]32)cc1O
InChIInChI=1S/C29H30N2O7S2/c1-30-26(34)29(40-4)16-20-17-37-13-12-23(38-25(33)19-10-11-22(36-2)21(32)14-19)24(20)31(29)27(35)28(30,39-3)15-18-8-6-5-7-9-18/h5-14,17,23-24,32H,15-16H2,1-4H3/t23-,24-,28+,29+/m0/s1
InChIKeyDCDQBIQRLOCMAZ-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 I (CHEBI:205854) is a methoxybenzoic acid (CHEBI:25238)
IUPAC Name 
[(1S,4R,7R,14S)-4-benzyl-5-methyl-4,7-bis(methylsulanyl)-3,6-dioxo-11-oxa-2,5-diazatricyclo[7.5.0.02,7]tetradeca-9,12-dien-14-yl] 3-hydroxy-4-methoxybenzoate
Manual XrefsDatabases
76777811ChemSpider