(9Z)-N-[(2S,3R,4E)-1-{[(2R,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-(sulfooxy)oxan-2-yl]oxy}-3-hydroxyoctadec-4-en-2-yl]octadec-9-enimidic acid (CHEBI:184960)

EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:184960 - (9Z)-N-[(2S,3R,4E)-1-{[(2R,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-(sulfooxy)oxan-2-yl]oxy}-3-hydroxyoctadec-4-en-2-yl]octadec-9-enimidic acid

Take structure to advanced search

ChEBI ID	CHEBI:184960
ChEBI Name	(9Z)-N-[(2S,3R,4E)-1-{[(2R,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-(sulfooxy)oxan-2-yl]oxy}-3-hydroxyoctadec-4-en-2-yl]octadec-9-enimidic acid
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C42H79NO11S
Net Charge	0
Average Mass	806.157
Monoisotopic Mass	805.53738
SMILES	CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@H](O)C(OS(=O)(=O)O)C1O)[C@H](O)/C=C/CCCCCCCCCCCCC
InChI	InChI=1S/C42H79NO11S/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-38(46)43-35(36(45)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2)34-52-42-40(48)41(54-55(49,50)51)39(47)37(33-44)53-42/h17-18,29,31,35-37,39-42,44-45,47-48H,3-16,19-28,30,32-34H2,1-2H3,(H,43,46)(H,49,50,51)/b18-17-,31-29+/t35-,36+,37+,39-,40?,41?,42+/m0/s1
InChIKey	NXJDPFSYOMFVES-SUTPNROZSA-N

Species of Metabolite	Component	Source	Comments
Bos taurus (ncbitaxon:9913)	spermatozoon (BTO:0001277)	MetaboLights (MTBLS1071)	Strain: Holstein [LBO:0000132]

ChEBI Ontology

Outgoing Relation(s)
	(9Z)-N-[(2S,3R,4E)-1-{[(2R,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-(sulfooxy)oxan-2-yl]oxy}-3-hydroxyoctadec-4-en-2-yl]octadec-9-enimidic acid (CHEBI:184960) is a sulfoglycosphingolipid (CHEBI:36477)

IUPAC Name
[(2R,3S,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(E,2S,3R)-3-hydroxy-2-[[(Z)-octadec-9-enoyl]amino]octadec-4-enoxy]oxan-4-yl] hydrogen sulate

Manual Xrefs	Databases
GALACTOSYLCERAMIDE-SULFATE	MetaCyc
59684007	ChemSpider
C06125	KEGG COMPOUND
HMDB0012317	HMDB