1-(3,6-di-O-sulfo-beta-D-galactosyl)-N-lauroylsphingosine (Q27139912)

C12:0-di-sulfatide (English)

N-{(2S,3R,4E)-1-[(3,6-di-O-sulfo-beta-D-galactopyranosyl)oxy]-3-hydroxyoctadec-4-en-2-yl}dodecanamide

7 October 2016

stereoisomer of

2 references

based on heuristic

inferred from InChIKey

based on heuristic

inferred from InChI

chemical formula

C₃₆H₆₉NO₁₄S₂

1 reference

C12:0-di-sulfatide (English)

7 October 2016

canonical SMILES

CCCCCCCCCCCCCC=CC(C(COC1C(C(C(C(O1)COS(=O)(=O)O)O)OS(=O)(=O)O)O)NC(=O)CCCCCCCCCCC)O

1 reference

C12:0-di-sulfatide (English)

7 October 2016

isomeric SMILES

CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)COS(=O)(=O)O)O)OS(=O)(=O)O)O)NC(=O)CCCCCCCCCCC)O

1 reference

C12:0-di-sulfatide (English)

InChI=1S/C36H69NO14S2/c1-3-5-7-9-11-13-14-15-16-18-19-21-23-25-30(38)29(37-32(39)26-24-22-20-17-12-10-8-6-4-2)27-48-36-34(41)35(51-53(45,46)47)33(40)31(50-36)28-49-52(42,43)44/h23,25,29-31,33-36,38,40-41H,3-22,24,26-28H2,1-2H3,(H,37,39)(H,42,43,44)(H,45,46,47)/b25-23+/t29-,30+,31+,33-,34+,35-,36-/m0/s1

7 October 2016

Identifiers

InChI

1 reference

C12:0-di-sulfatide (English)

JBJSVLZKWGLXMO-FRTCEDQTSA-N

7 October 2016

InChIKey

2 references

C12:0-di-sulfatide (English)

7 October 2016

stated in

ChEBI release 2020-09-01

1 reference

N-{(2S,3R,4E)-1-[(3,6-Di-O-sulfo-alpha-D-galactopyranosyl)oxy]-3-hydroxy-4-octadecen-2-yl}dodecanamide (English)

7 October 2016

1 reference

C12:0-di-sulfatide (English)

7 October 2016

ChEBI ID

72337

mapping relation type

1 reference

Immune Epitope Database and Analysis Resource

1-(3,6-di-O-sulfo-beta-D-galactosyl)-N-lauroylsphingosine (English)

7 October 2016

1 reference

1 reference

IEDB Epitope ID

181166