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CHEBI:185439 - {[2-(5-{[2,2-dimethyl-7-(2-methylbut-3-en-2-yl)-5-[(2-methylbut-3-en-2-yl)oxy]-8-oxo-2H,8H-pyrano[3,2-g]chromen-10-yl]oxy}-8,8-dimethyl-10-(2-methylbut-3-en-2-yl)-2-oxo-2H,8H-pyrano[3,2-g]chromen-3-yl)-2-methylbut-3-en-1-yl]oxy}sulfonic acid

ChEBI IDCHEBI:185439
ChEBI Name{[2-(5-{[2,2-dimethyl-7-(2-methylbut-3-en-2-yl)-5-[(2-methylbut-3-en-2-yl)oxy]-8-oxo-2H,8H-pyrano[3,2-g]chromen-10-yl]oxy}-8,8-dimethyl-10-(2-methylbut-3-en-2-yl)-2-oxo-2H,8H-pyrano[3,2-g]chromen-3-yl)-2-methylbut-3-en-1-yl]oxy}sulfonic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC48H54O12S
Net Charge0
Average Mass855.015
Monoisotopic Mass854.33360
SMILESC=CC(C)(C)Oc1c2c(c(Oc3c4c(c(C(C)(C)C=C)c5oc(=O)c(C(C)(C=C)COS(=O)(=O)O)cc35)OC(C)(C)C=C4)c3oc(=O)c(C(C)(C)C=C)cc13)OC(C)(C)C=C2
InChIInChI=1S/C48H54O12S/c1-16-43(5,6)31-24-30-35(58-45(9,10)18-3)28-21-23-47(13,14)60-39(28)40(38(30)57-41(31)49)55-34-27-20-22-46(11,12)59-37(27)33(44(7,8)17-2)36-29(34)25-32(42(50)56-36)48(15,19-4)26-54-61(51,52)53/h16-25H,1-4,26H2,5-15H3,(H,51,52,53)
InChIKeyXPYADBDKBIWOKM-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Bos taurus (ncbitaxon:9913) spermatozoon (BTO:0001277) MetaboLights (MTBLS1071) Strain: Holstein [LBO:0000132]
ChEBI Ontology
Outgoing Relation(s)
{[2-(5-{[2,2-dimethyl-7-(2-methylbut-3-en-2-yl)-5-[(2-methylbut-3-en-2-yl)oxy]-8-oxo-2H,8H-pyrano[3,2-g]chromen-10-yl]oxy}-8,8-dimethyl-10-(2-methylbut-3-en-2-yl)-2-oxo-2H,8H-pyrano[3,2-g]chromen-3-yl)-2-methylbut-3-en-1-yl]oxy}sulfonic acid (CHEBI:185439) is a coumarins (CHEBI:23403)
IUPAC Name 
[2-[5-[2,2-dimethyl-7-(2-methylbut-3-en-2-yl)-5-(2-methylbut-3-en-2-yloxy)-8-oxopyrano[3,2-g]chromen-10-yl]oxy-2,2-dimethyl-10-(2-methylbut-3-en-2-yl)-8-oxopyrano[3,2-g]chromen-7-yl]-2-methylbut-3-enyl] hydrogen sulate
Manual XrefsDatabases
74853100ChemSpider
HMDB0133025HMDB