EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:217632 - MBJ-0031

ChEBI IDCHEBI:217632
ChEBI NameMBJ-0031
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC25H35NO8S
Net Charge0
Average Mass509.621
Monoisotopic Mass509.20834
SMILESC[C@@H]1CC[C@H]2C(C)(C)[C@H](O)[C@H](O)C[C@]2(C)[C@@]12Cc1c(O)cc3c(c1O2)CN(CCS(=O)(=O)O)C3=O
InChIInChI=1S/C25H35NO8S/c1-13-5-6-19-23(2,3)21(29)18(28)11-24(19,4)25(13)10-15-17(27)9-14-16(20(15)34-25)12-26(22(14)30)7-8-35(31,32)33/h9,13,18-19,21,27-29H,5-8,10-12H2,1-4H3,(H,31,32,33)/t13-,18-,19+,21-,24+,25-/m1/s1
InChIKeyKUKHMOSEQQJFTP-RNIWIPBASA-N
Species of MetaboliteComponentSourceComments
Stachybotrys (ncbitaxon:74721) - PubMed (32338185)
ChEBI Ontology
Outgoing Relation(s)
MBJ-0031 (CHEBI:217632) is a isoindoles (CHEBI:24897)
IUPAC Name 
2-[(2R,3S,4aS,7R,8R,8aS)-2,3,4'-trihydroxy-4,4,7,8a-tetramethyl-6'-oxospiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3,8-dihydrouro[2,3-e]isoindole]-7'-yl]ethanesulonic acid