EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:168846 - {4-[1-hydroxy-3-(5-methoxy-2,2-dimethyl-2H-chromen-6-yl)propyl]phenyl}oxidanesulfonic acid

ChEBI IDCHEBI:168846
ChEBI Name{4-[1-hydroxy-3-(5-methoxy-2,2-dimethyl-2H-chromen-6-yl)propyl]phenyl}oxidanesulfonic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC21H24O7S
Net Charge0
Average Mass420.483
Monoisotopic Mass420.12427
SMILESCOc1c(CCC(O)c2ccc(OS(=O)(=O)O)cc2)ccc2c1C=CC(C)(C)O2
InChIInChI=1S/C21H24O7S/c1-21(2)13-12-17-19(27-21)11-7-15(20(17)26-3)6-10-18(22)14-4-8-16(9-5-14)28-29(23,24)25/h4-5,7-9,11-13,18,22H,6,10H2,1-3H3,(H,23,24,25)
InChIKeyQUCFTTIRDHIJOW-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Malus domestica (ncbitaxon:3750) exocarp (BTO:0000733) MetaboLights (MTBLS2384) Strain: Malus x domestica Borkh. cv. Ruixue
ChEBI Ontology
Outgoing Relation(s)
{4-[1-hydroxy-3-(5-methoxy-2,2-dimethyl-2H-chromen-6-yl)propyl]phenyl}oxidanesulfonic acid (CHEBI:168846) is a 1-benzopyran (CHEBI:38443)
IUPAC Name 
[4-[1-hydroxy-3-(5-methoxy-2,2-dimethylchromen-6-yl)propyl]phenyl] hydrogen sulate
Manual XrefsDatabases
HMDB0125906HMDB
74851814ChemSpider