EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:226348 - Secalonic acid F1

ChEBI IDCHEBI:226348
ChEBI NameSecalonic acid F1
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC32H30O14
Net Charge0
Average Mass638.578
Monoisotopic Mass638.16356
SMILESCOC(=O)[C@@]12Oc3c(-c4ccc5c(c4O)C(O)=C4C(=O)C[C@H](C)[C@H](O)[C@]4(C(=O)OC)O5)ccc(O)c3C(O)=C1C(=O)C[C@H](C)[C@H]2O
InChIInChI=1S/C32H30O14/c1-11-9-17(35)22-25(38)20-18(45-31(22,27(11)39)29(41)43-3)8-6-13(23(20)36)14-5-7-15(33)19-24(37)21-16(34)10-12(2)28(40)32(21,30(42)44-4)46-26(14)19/h5-8,11-12,27-28,33,36-40H,9-10H2,1-4H3/t11-,12-,27-,28+,31+,32+/m0/s1
InChIKeyMWYDTJPKJVWDTM-XIBZLVKHSA-N
Species of MetaboliteComponentSourceComments
Aspergillusspecies (ncbitaxon:5065) - PubMed (28655930)
ChEBI Ontology
Outgoing Relation(s)
Secalonic acid F1 (CHEBI:226348) is a xanthenes (CHEBI:38835)
IUPAC Name 
methyl (3S,4S,4aR)-7-[(5R,6S,10aR)-1,5,9-trihydroxy-10a-methoxycarbonyl-6-methyl-8-oxo-6,7-dihydro-5H-xanthen-4-yl]-4,8,9-trihydroxy-3-methyl-1-oxo-3,4-dihydro-2H-xanthene-4a-carboxylate
Manual XrefsDatabases
78438820ChemSpider