EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:205862 - Emestrin J

ChEBI IDCHEBI:205862
ChEBI NameEmestrin J
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC27H24N2O7S2
Net Charge0
Average Mass552.630
Monoisotopic Mass552.10249
SMILESCOc1ccc(C(=O)O[C@H]2C=COC=C3C[C@]45SS[C@](Cc6ccccc6)(C(=O)N4[C@@H]32)N(C)C5=O)cc1O
InChIInChI=1S/C27H24N2O7S2/c1-28-24(32)27-14-18-15-35-11-10-21(36-23(31)17-8-9-20(34-2)19(30)12-17)22(18)29(27)25(33)26(28,37-38-27)13-16-6-4-3-5-7-16/h3-12,15,21-22,30H,13-14H2,1-2H3/t21-,22-,26+,27+/m0/s1
InChIKeyBLIVHWUOHVIKNC-DOQQYFFYSA-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 J (CHEBI:205862) is a methoxybenzoic acid (CHEBI:25238)
IUPAC Name 
[(1R,8S,9S,12R)-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-hydroxy-4-methoxybenzoate
Manual XrefsDatabases
76781749ChemSpider