(Q27225522)

C18:0 Sulfatide(1-) (English)

12 October 2016

chemical formula

C₄₂H₈₀NO₁₁S⁻

1 reference

based on heuristic

inferred from SMILES

canonical SMILES

CCCCCCCCCCCCCCCCCC(=O)NC(COC1C(C(C(C(O1)CO)O)OS(=O)(=O)[O-])O)C(C=CCCCCCCCCCCCCC)O

1 reference

C18:0 Sulfatide(1-) (English)

12 October 2016

isomeric SMILES

CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)OS(=O)(=O)[O-])O)[C@@H](/C=C/CCCCCCCCCCCCC)O

1 reference

C18:0 Sulfatide(1-) (English)

InChI=1S/C42H81NO11S/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/h29,31,35-37,39-42,44-45,47-48H,3-28,30,32-34H2,1-2H3,(H,43,46)(H,49,50,51)/p-1/b31-29+/t35-,36+,37+,39-,40+,41-,42+/m0/s1

12 October 2016

Identifiers

InChI

1 reference

C18:0 Sulfatide(1-) (English)

GQQZXRPXBDJABR-BDZNYNMQSA-M

12 October 2016

InChIKey

2 references

C18:0 Sulfatide(1-) (English)

12 October 2016

stated in

ChEBI release 2020-09-01

1 reference

C18:0 Sulfatide(1-) (English)

12 October 2016

ChEBI ID

132301

mapping relation type

2 references

1-(3-O-sulfo-beta-D-galactosyl)-N-stearoylsphingosine(1-) (English)

matched by identifier from

12 October 2016

International Chemical Identifier

InChI

InChI=1S/C42H81NO11S/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/h29,31,35-37,39-42,44-45,47-48H,3-28,30,32-34H2,1-2H3,(H,43,46)(H,49,50,51)/p-1/b31-29+/t35-,36+,37+,39-,40+,41-,42+/m0/s1

1 reference

2 references

https://www.swisslipids.org/#/downloads