EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:210119 - SMTP-42

ChEBI IDCHEBI:210119
ChEBI NameSMTP-42
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC29H35NO7S
Net Charge0
Average Mass541.666
Monoisotopic Mass541.21342
SMILESCC(C)=CCCC(C)=CCC[C@]1(C)Oc2c(c(O)cc3c2CN(c2ccc(S(=O)(=O)O)cc2)C3=O)C[C@@H]1O
InChIInChI=1S/C29H35NO7S/c1-18(2)7-5-8-19(3)9-6-14-29(4)26(32)16-23-25(31)15-22-24(27(23)37-29)17-30(28(22)33)20-10-12-21(13-11-20)38(34,35)36/h7,9-13,15,26,31-32H,5-6,8,14,16-17H2,1-4H3,(H,34,35,36)/t26-,29-/m0/s1
InChIKeyNZZILTBWQOFZBT-WNJJXGMVSA-N
Species of MetaboliteComponentSourceComments
Stachybotrys microspora (ncbitaxon:80391) - PubMed (20842143)
ChEBI Ontology
Outgoing Relation(s)
SMTP-42 (CHEBI:210119) is a isoindoles (CHEBI:24897)
IUPAC Name 
4-[(2S,3S)-2-(4,8-dimethylnona-3,7-dienyl)-3,5-dihydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]benzenesulonic acid
Manual XrefsDatabases
78438487ChemSpider