EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:200182 - Pyxipyrrolone B

ChEBI IDCHEBI:200182
ChEBI NamePyxipyrrolone B
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC28H37NO5
Net Charge0
Average Mass467.606
Monoisotopic Mass467.26717
SMILESC=C1NC(=O)C2=C1[C@@H](C(=O)O)[C@](C)(/C(C)=C/C=C/C=C/C(C)[C@H](O)CC)C1=C2[C@@H](C)[C@H](O)CC1
InChIInChI=1S/C28H37NO5/c1-7-20(30)15(2)11-9-8-10-12-16(3)28(6)19-13-14-21(31)17(4)22(19)24-23(25(28)27(33)34)18(5)29-26(24)32/h8-12,15,17,20-21,25,30-31H,5,7,13-14H2,1-4,6H3,(H,29,32)(H,33,34)/b10-8+,11-9+,16-12+/t15?,17-,20+,21+,25-,28+/m0/s1
InChIKeyLYDLCIJXMDSHBW-DLPGASAZSA-N
Species of MetaboliteComponentSourceComments
Pyxidicoccus (ncbitaxon:224458) - PubMed (28590072)
ChEBI Ontology
Outgoing Relation(s)
Pyxipyrrolone B (CHEBI:200182) is a isoindoles (CHEBI:24897)
IUPAC Name 
(4S,5R,8R,9R)-8-hydroxy-5-[(2E,4E,6E,9R)-9-hydroxy-8-methylundeca-2,4,6-trien-2-yl]-5,9-dimethyl-3-methylidene-1-oxo-6,7,8,9-tetrahydro-4H-benzo[e]isoindole-4-carboxylic acid
Manual XrefsDatabases
78442503ChemSpider