EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:189136 - NCGC00169437-01

ChEBI IDCHEBI:189136
ChEBI NameNCGC00169437-01
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC27H30O15
Net Charge0
Average Mass594.522
Monoisotopic Mass594.15847
SMILESCOc1cc(OC2OC(COC3OCC(O)(CO)C3O)C(O)C(O)C2O)c2c(-c3ccc(O)c(O)c3)cc(=O)oc2c1
InChIInChI=1S/C27H30O15/c1-37-12-5-16-20(13(7-19(31)40-16)11-2-3-14(29)15(30)4-11)17(6-12)41-25-23(34)22(33)21(32)18(42-25)8-38-26-24(35)27(36,9-28)10-39-26/h2-7,18,21-26,28-30,32-36H,8-10H2,1H3
InChIKeyKNCNSYQYJUBLPW-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Arabidopsis thaliana (ncbitaxon:3702) leaf (BTO:0000713) MetaboLights (MTBLS3997)
ChEBI Ontology
Outgoing Relation(s)
NCGC00169437-01 (CHEBI:189136) is a coumarins (CHEBI:23403)
NCGC00169437-01 (CHEBI:189136) is a glycoside (CHEBI:24400)
IUPAC Name 
5-[6-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-(3,4-dihydroxyphenyl)-7-methoxychromen-2-one
Manual XrefsDatabases
22370061ChemSpider