EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:206483 - (1S,17R,20R)-9-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-3,7,20-trihydroxy-17-methyl-12,16,21-trioxapentacyclo[15.3.1.02,15.04,13.06,11]henicosa-2(15),3,6,8,10,13-hexaen-5-one

ChEBI IDCHEBI:206483
ChEBI Name(1S,17R,20R)-9-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-3,7,20-trihydroxy-17-methyl-12,16,21-trioxapentacyclo[15.3.1.02,15.04,13.06,11]henicosa-2(15),3,6,8,10,13-hexaen-5-one
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC26H28O13
Net Charge0
Average Mass548.497
Monoisotopic Mass548.15299
SMILESCO[C@H]1[C@H](O)[C@@H](O)[C@@H](Oc2cc(O)c3c(=O)c4c(O)c5c(cc4oc3c2)O[C@]2(C)CC[C@@H](O)[C@H]5O2)O[C@@H]1CO
InChIInChI=1S/C26H28O13/c1-26-4-3-10(28)23(39-26)18-14(38-26)7-13-17(20(18)31)19(30)16-11(29)5-9(6-12(16)36-13)35-25-22(33)21(32)24(34-2)15(8-27)37-25/h5-7,10,15,21-25,27-29,31-33H,3-4,8H2,1-2H3/t10-,15-,21-,22-,23-,24-,25+,26+/m1/s1
InChIKeyQDULNLSQIVLCFI-RBXOTRBCSA-N
Species of MetaboliteComponentSourceComments
Aschersonia (ncbitaxon:100986) - DOI (10.1016/j.tet.2012.07.059)
ChEBI Ontology
Outgoing Relation(s)
(1S,17R,20R)-9-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-3,7,20-trihydroxy-17-methyl-12,16,21-trioxapentacyclo[15.3.1.02,15.04,13.06,11]henicosa-2(15),3,6,8,10,13-hexaen-5-one (CHEBI:206483) is a xanthones (CHEBI:51149)
IUPAC Name 
(1S,17R,20R)-9-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-3,7,20-trihydroxy-17-methyl-12,16,21-trioxapentacyclo[15.3.1.02,15.04,13.06,11]henicosa-2(15),3,6,8,10,13-hexaen-5-one
Manual XrefsDatabases
78437316ChemSpider