CHEBI:203688 - SMTP-38

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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 SMTP-38
ChEBI ID CHEBI:203688
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C34H41N3O5
Net Charge 0
Average Mass 571.718
Monoisotopic Mass 571.30462
InChI InChI=1S/C34H41N3O5/c1-21(2)12-10-13-22(3)14-11-17-34(5)29(39)19-26-28(38)18-25-27(31(26)42-34)20-36(32(25)40)30-23(4)35(6)37(33(30)41)24-15-8-7-9-16-24/h7-9,12,14-16,18,29,38-39H,10-11,13,17,19-20H2,1-6H3/t29-,34-/m0/s1
InChIKey FMCIMICGCZJEKX-DODOAAEWSA-N
SMILES O=C1N(N(C)C(=C1N2C(=O)C=3C=C(O)C4=C(C3C2)O[C@]([C@@H](O)C4)(CCC=C(CCC=C(C)C)C)C)C)C5=CC=CC=C5
Metabolite of Species Details
Stachybotrys microspora (NCBI:txid80391) See: PubMed
ChEBI Ontology
Outgoing SMTP-38 (CHEBI:203688) is a pyrazoles (CHEBI:26410)
SMTP-38 (CHEBI:203688) is a ring assembly (CHEBI:36820)
IUPAC Name
(2S,3S)-2-(4,8-dimethylnona-3,7-dienyl)-8-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3,5-dihydroxy-2-methyl-4,9-dihydro-3H-pyrano[2,3-e]isoindol-7-one
Manual Xref Database
78437043 ChemSpider
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