CHEBI:184402 - (17Z)-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]hexacos-17-enimidic acid

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name (17Z)-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]hexacos-17-enimidic acid
ChEBI ID CHEBI:184402
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C50H95NO11S
Net Charge 0
Average Mass 918.370
Monoisotopic Mass 917.66258
InChI InChI=1S/C50H95NO11S/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-46(54)51-43(44(53)39-37-35-33-31-29-27-16-14-12-10-8-6-4-2)42-60-50-48(56)49(62-63(57,58)59)47(55)45(41-52)61-50/h17-18,37,39,43-45,47-50,52-53,55-56H,3-16,19-36,38,40-42H2,1-2H3,(H,51,54)(H,57,58,59)/b18-17-,39-37+/t43-,44+,45+,47-,48?,49?,50+/m0/s1
InChIKey PUKCSTQGOYUVRY-NJAKTLKSSA-N
SMILES S(OC1[C@@H](O)[C@H](O[C@@H](OC[C@H](NC(=O)CCCCCCCCCCCCCCC/C=C\CCCCCCCC)[C@H](O)/C=C/CCCCCCCCCCCCC)C1O)CO)(O)(=O)=O
Metabolite of Species Details
Bos taurus (NCBI:txid9913) Found in spermatozoon (BTO:0001277). of strain Holstein [LBO:0000132] See: MetaboLights Study
ChEBI Ontology
Outgoing (17Z)-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]hexacos-17-enimidic acid (CHEBI:184402) is a sulfoglycosphingolipid (CHEBI:36477)
IUPAC Name
[(2R,5S,6R)-2-[(E,2S,3R)-2-[[(Z)-hexacos-17-enoyl]amino]-3-hydroxyoctadec-4-enoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulate
Manual Xrefs Databases
59684008 ChemSpider
C06125 KEGG COMPOUND
GALACTOSYLCERAMIDE-SULFATE MetaCyc
HMDB0012319 HMDB
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