{[(e)-[2-(4-{[5-(acetyloxy)-3,4-dihydroxy-6-methyloxan-2-yl]oxy}phenyl)-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}ethylidene]amino]oxy}sulfonic acid (CHEBI:185253)

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CHEBI:185253 - {[(e)-[2-(4-{[5-(acetyloxy)-3,4-dihydroxy-6-methyloxan-2-yl]oxy}phenyl)-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}ethylidene]amino]oxy}sulfonic acid

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ChEBI ID	CHEBI:185253
ChEBI Name	{[(e)-[2-(4-{[5-(acetyloxy)-3,4-dihydroxy-6-methyloxan-2-yl]oxy}phenyl)-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}ethylidene]amino]oxy}sulfonic acid
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C22H31NO15S2
Net Charge	0
Average Mass	613.616
Monoisotopic Mass	613.11351
SMILES	CC(=O)OC1C(C)OC(Oc2ccc(C/C(=N\OS(=O)(=O)O)SC3OC(CO)C(O)C(O)C3O)cc2)C(O)C1O
InChI	InChI=1S/C22H31NO15S2/c1-9-20(35-10(2)25)17(28)18(29)21(34-9)36-12-5-3-11(4-6-12)7-14(23-38-40(31,32)33)39-22-19(30)16(27)15(26)13(8-24)37-22/h3-6,9,13,15-22,24,26-30H,7-8H2,1-2H3,(H,31,32,33)/b23-14+
InChIKey	GYVDCHYBTDOMRS-OEAKJJBVSA-N

Species of Metabolite	Component	Source	Comments
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)-[2-(4-{[5-(acetyloxy)-3,4-dihydroxy-6-methyloxan-2-yl]oxy}phenyl)-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}ethylidene]amino]oxy}sulfonic acid (CHEBI:185253) is a alkylglucosinolate (CHEBI:36445)

IUPAC Name
[4,5-dihydroxy-2-methyl-6-[4-[(2E)-2-sulooxyimino-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulanylethyl]phenoxy]oxan-3-yl] acetate

Manual Xrefs	Databases
HMDB0036939	HMDB