CHEBI:218126 - Diaporthichalasin

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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 Diaporthichalasin
ChEBI ID CHEBI:218126
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C32H41NO4
Net Charge 0
Average Mass 503.683
Monoisotopic Mass 503.30356
InChI InChI=1S/C32H41NO4/c1-17-7-12-23-24-25(19(3)14-29(23,5)13-17)30(6)15-18(2)20(4)26-31(37,16-21-8-10-22(34)11-9-21)33-28(36)32(26,30)27(24)35/h8-11,14-15,17,20,23-26,34,37H,7,12-13,16H2,1-6H3,(H,33,36)/t17-,20-,23+,24+,25-,26-,29+,30-,31+,32+/m0/s1
InChIKey AEKBQYOSHUYACR-LSRUSGMUSA-N
SMILES O=C1N[C@@](O)(CC2=CC=C(O)C=C2)[C@H]3[C@@]14C(=O)[C@@H]5[C@@H]6[C@@](C[C@@H](C)CC6)(C)C=C([C@@H]5[C@@]4(C=C(C)[C@@H]3C)C)C
Metabolite of Species Details
Diaporthespecies (NCBI:txid1756133) See: DOI
ChEBI Ontology
Outgoing Diaporthichalasin (CHEBI:218126) is a isoindoles (CHEBI:24897)
IUPAC Name
(1R,2S,5R,6R,7R,10R,12R,13R,16S,18S)-7-hydroxy-7-[(4-hydroxyphenyl)methyl]-2,4,5,16,18,20-hexamethyl-8-azapentacyclo[10.8.0.02,10.06,10.013,18]icosa-3,19-diene-9,11-dione
Manual Xref Database
17264319 ChemSpider
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