EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:215991 - Neosartorin

ChEBI IDCHEBI:215991
ChEBI NameNeosartorin
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC34H32O15
Net Charge0
Average Mass680.615
Monoisotopic Mass680.17412
SMILESCOC(=O)[C@@]12Oc3cc(C)c(-c4ccc(O)c5c4O[C@]4(C(=O)OC)C(=C5O)C(=O)C[C@H](C)[C@@H]4OC(C)=O)c(O)c3C(O)=C1C(=O)CC[C@@H]2O
InChIInChI=1S/C34H32O15/c1-12-11-19-23(28(42)24-17(37)8-9-20(39)33(24,48-19)31(43)45-4)26(40)21(12)15-6-7-16(36)22-27(41)25-18(38)10-13(2)30(47-14(3)35)34(25,32(44)46-5)49-29(15)22/h6-7,11,13,20,30,36,39-42H,8-10H2,1-5H3/t13-,20-,30-,33-,34+/m0/s1
InChIKeyUZQYGWABJZFBJP-NCMNGAEISA-N
Species of MetaboliteComponentSourceComments
Aspergillus fumigatiaffinis (ncbitaxon:340414) - DOI (10.1016/j.tetlet.2013.12.070)
ChEBI Ontology
Outgoing Relation(s)
Neosartorin (CHEBI:215991) is a xanthenes (CHEBI:38835)
IUPAC Name 
methyl (4S,4aR)-7-[(5S,6S,10aR)-5-acetyloxy-1,9-dihydroxy-10a-methoxycarbonyl-6-methyl-8-oxo-6,7-dihydro-5H-xanthen-4-yl]-4,8,9-trihydroxy-6-methyl-1-oxo-3,4-dihydro-2H-xanthene-4a-carboxylate
Manual XrefsDatabases
78438629ChemSpider