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CHEBI:212823 - Deoxaphomin B

ChEBI IDCHEBI:212823
ChEBI NameDeoxaphomin B
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SubmitterMetaboLights
DownloadsMolfile
FormulaC29H37NO4
Net Charge0
Average Mass463.618
Monoisotopic Mass463.27226
SMILESCC1=C(C)[C@H]2[C@H](Cc3ccccc3)NC(=O)[C@]23C(=O)/C=C/[C@H](O)CCC[C@@H](C)C/C=C/[C@H]3[C@@H]1O
InChIInChI=1S/C29H37NO4/c1-18-9-7-13-22(31)15-16-25(32)29-23(14-8-10-18)27(33)20(3)19(2)26(29)24(30-28(29)34)17-21-11-5-4-6-12-21/h4-6,8,11-12,14-16,18,22-24,26-27,31,33H,7,9-10,13,17H2,1-3H3,(H,30,34)/b14-8+,16-15+/t18-,22-,23+,24+,26+,27-,29-/m1/s1
InChIKeyKQFLVQIYZGNZGX-ZQLHMVIYSA-N
Species of MetaboliteComponentSourceComments
Phomaspecies (ncbitaxon:1707701) - PubMed (22483395)
ChEBI Ontology
Outgoing Relation(s)
Deoxaphomin B (CHEBI:212823) is a isoindoles (CHEBI:24897)
IUPAC Name 
(1R,3E,5R,9R,11E,13R,14S,17R,18S)-18-benzyl-5,14-dihydroxy-9,15,16-trimethyl-19-azatricyclo[11.7.0.01,17]icosa-3,11,15-triene-2,20-dione
Manual XrefsDatabases
28499613ChemSpider