CHEBI:201159 - [(1S,7R,8R,14S)-8-hydroxy-5-methyl-7-methylsulanyl-3,4,6-trioxo-11-oxa-2,5-diazatricyclo[7.5.0.02,7]tetradeca-9,12-dien-14-yl] 3-(5-ormyl-2-methoxyphenoxy)-4-methoxybenzoate

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ChEBI Name [(1S,7R,8R,14S)-8-hydroxy-5-methyl-7-methylsulanyl-3,4,6-trioxo-11-oxa-2,5-diazatricyclo[7.5.0.02,7]tetradeca-9,12-dien-14-yl] 3-(5-ormyl-2-methoxyphenoxy)-4-methoxybenzoate
ChEBI ID CHEBI:201159
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C29H26N2O11S
Net Charge 0
Average Mass 610.590
Monoisotopic Mass 610.12573
InChI InChI=1S/C29H26N2O11S/c1-30-25(34)26(35)31-23-17(24(33)29(31,43-4)28(30)37)14-40-10-9-20(23)42-27(36)16-6-8-19(39-3)22(12-16)41-21-11-15(13-32)5-7-18(21)38-2/h5-14,20,23-24,33H,1-4H3/t20-,23-,24+,29+/m0/s1
InChIKey IJUUFRHGGGTUHO-HTZDSBNASA-N
SMILES S([C@@]12N(C(=O)C(=O)N(C1=O)C)[C@@H]3[C@@H](OC(=O)C4=CC(OC5=C(OC)C=CC(=C5)C=O)=C(OC)C=C4)C=COC=C3[C@H]2O)C
Metabolite of Species Details
Cladorrhinum (NCBI:txid223374) See: PubMed
ChEBI Ontology
Outgoing [(1S,7R,8R,14S)-8-hydroxy-5-methyl-7-methylsulanyl-3,4,6-trioxo-11-oxa-2,5-diazatricyclo[7.5.0.02,7]tetradeca-9,12-dien-14-yl] 3-(5-ormyl-2-methoxyphenoxy)-4-methoxybenzoate (CHEBI:201159) is a aromatic ether (CHEBI:35618)
IUPAC Name
[(1S,7R,8R,14S)-8-hydroxy-5-methyl-7-methylsulanyl-3,4,6-trioxo-11-oxa-2,5-diazatricyclo[7.5.0.02,7]tetradeca-9,12-dien-14-yl] 3-(5-ormyl-2-methoxyphenoxy)-4-methoxybenzoate
Manual Xref Database
76780989 ChemSpider
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