CHEBI:206688 - Secoemestrin C

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name Secoemestrin C
ChEBI ID CHEBI:206688
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C27H22N2O10S4
Net Charge 0
Average Mass 662.720
Monoisotopic Mass 662.01573
InChI InChI=1S/C27H22N2O10S4/c1-28-24-23(33)29-21-15(22(32)27(29,26(28)35)41-43-42-40-24)12-37-8-7-18(21)39-25(34)14-4-6-17(36-2)20(10-14)38-19-9-13(11-30)3-5-16(19)31/h3-12,18,21-22,24,31-32H,1-2H3/t18-,21-,22+,24+,27+/m0/s1
InChIKey GGRMGMVFFCJIEH-MDCXFTONSA-N
SMILES S1SS[C@H]2N(C)C([C@@]3(S1)N([C@@H]4[C@@H](OC(=O)C5=CC(OC6=C(O)C=CC(=C6)C=O)=C(OC)C=C5)C=COC=C4[C@H]3O)C2=O)=O
Metabolite of Species Details
Aspergillus foveolatus (NCBI:txid210207) See: DOI
ChEBI Ontology
Outgoing Secoemestrin C (CHEBI:206688) is a aromatic ether (CHEBI:35618)
IUPAC Name
[(1R,2R,8S,9S,12R)-2-hydroxy-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-(5-ormyl-2-hydroxyphenoxy)-4-methoxybenzoate
Manual Xref Database
78441071 ChemSpider
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