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

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 (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 ID CHEBI:184960
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C42H79NO11S
Net Charge 0
Average Mass 806.150
Monoisotopic Mass 805.53738
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
SMILES S(OC1[C@@H](O)[C@H](O[C@@H](OC[C@H](NC(=O)CCCCCCC/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 (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
59684007 ChemSpider
C06125 KEGG COMPOUND
GALACTOSYLCERAMIDE-SULFATE MetaCyc
HMDB0012317 HMDB
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