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CHEBI:203415 - Secoemestrin D

ChEBI IDCHEBI:203415
ChEBI NameSecoemestrin D
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SubmitterMetaboLights
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FormulaC27H24N2O8S4
Net Charge0
Average Mass632.763
Monoisotopic Mass632.04155
SMILESCOc1ccc(C(=O)O[C@H]2C=COC=C3C[C@]45SSSS[C@](Cc6ccc(O)cc6)(C(=O)N4[C@@H]32)N(C)C5=O)cc1O
InChIInChI=1S/C27H24N2O8S4/c1-28-24(33)27-13-17-14-36-10-9-21(37-23(32)16-5-8-20(35-2)19(31)11-16)22(17)29(27)25(34)26(28,38-40-41-39-27)12-15-3-6-18(30)7-4-15/h3-11,14,21-22,30-31H,12-13H2,1-2H3/t21-,22-,26+,27+/m0/s1
InChIKeyONXASDRNDFVLMR-DOQQYFFYSA-N
Species of MetaboliteComponentSourceComments
Aspergillus (ncbitaxon:5052) - PubMed (24251417)
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
ChEBI Ontology
Outgoing Relation(s)
Secoemestrin D (CHEBI:203415) is a methoxybenzoic acid (CHEBI:25238)
IUPAC Name 
[(1R,8S,9S,12R)-12-[(4-hydroxyphenyl)methyl]-18-methyl-11,17-dioxo-5-oxa-13,14,15,16-tetrathia-10,18-diazatetracyclo[10.4.2.01,10.03,9]octadeca-3,6-dien-8-yl] 3-hydroxy-4-methoxybenzoate
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