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CHEBI:185249 - {[(e)-[(4E)-5-methanesulfinyl-1-{[3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]sulfanyl}pent-4-en-1-ylidene]amino]oxy}sulfonic acid

ChEBI IDCHEBI:185249
ChEBI Name{[(e)-[(4E)-5-methanesulfinyl-1-{[3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]sulfanyl}pent-4-en-1-ylidene]amino]oxy}sulfonic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC23H31NO14S3
Net Charge0
Average Mass641.695
Monoisotopic Mass641.09067
SMILESCOc1cc(/C=C/C(=O)OCC2OC(S/C(CC/C=C/S(C)=O)=N/OS(=O)(=O)O)C(O)C(O)C2O)cc(OC)c1O
InChIInChI=1S/C23H31NO14S3/c1-34-14-10-13(11-15(35-2)19(14)26)7-8-18(25)36-12-16-20(27)21(28)22(29)23(37-16)39-17(24-38-41(31,32)33)6-4-5-9-40(3)30/h5,7-11,16,20-23,26-29H,4,6,12H2,1-3H3,(H,31,32,33)/b8-7+,9-5+,24-17+
InChIKeyZXXHJOWBIQIEDP-FKHFMQJFSA-N
Species of MetaboliteComponentSourceComments
Bos taurus (ncbitaxon:9913) spermatozoon (BTO:0001277) MetaboLights (MTBLS1071) Strain: Holstein [LBO:0000132]
Roles Classification
Biological Role:
plant metabolite  Any eukaryotic metabolite produced during a metabolic reaction in plants, the kingdom that include flowering plants, conifers and other gymnosperms.
ChEBI Ontology
Outgoing Relation(s)
{[(e)-[(4E)-5-methanesulfinyl-1-{[3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]sulfanyl}pent-4-en-1-ylidene]amino]oxy}sulfonic acid (CHEBI:185249) is a alkylglucosinolate (CHEBI:36445)
IUPAC Name 
[3,4,5-trihydroxy-6-[(E)-C-[(E)-4-methylsulinylbut-3-enyl]-N-sulooxycarbonimidoyl]sulanyloxan-2-yl]methyl (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
Manual XrefsDatabases
35014565ChemSpider
HMDB0038405HMDB