(Q27145159)

beta-GalCer (English)

beta-D-glucosyl-N-(tetracosanoyl)sphingosine

19 October 2016

stereoisomer of

2 references

based on heuristic

inferred from InChIKey

based on heuristic

inferred from InChI

glucosylceramide (d18:1/24:0)

1 reference

based on heuristic

inferred from InChI

chemical formula

C₄₈H₉₃NO₈

1 reference

beta-GalCer (English)

19 October 2016

canonical SMILES

CCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(COC1C(C(C(C(O1)CO)O)O)O)C(C=CCCCCCCCCCCCCC)O

1 reference

beta-GalCer (English)

19 October 2016

isomeric SMILES

CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O

1 reference

beta-GalCer (English)

InChI=1S/C48H93NO8/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-44(52)49-41(40-56-48-47(55)46(54)45(53)43(39-50)57-48)42(51)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2/h35,37,41-43,45-48,50-51,53-55H,3-34,36,38-40H2,1-2H3,(H,49,52)/b37-35+/t41-,42+,43+,45-,46-,47+,48+/m0/s1

19 October 2016

Identifiers

InChI

1 reference

beta-GalCer (English)

POQRWMRXUOPCLD-HIIAJUEOSA-N

19 October 2016

InChIKey

2 references

beta-GalCer (English)

19 October 2016

stated in

ChEBI release 2020-09-01

1 reference

N-[(2S,3R,4E)-1-(beta-D-Galactopyranosyloxy)-3-hydroxy-4-octadecen-2-yl]tetracosanamide (English)

19 October 2016

2 references

beta-GalCer (English)

matched by identifier from

19 October 2016

InChIKey

POQRWMRXUOPCLD-HIIAJUEOSA-N

Reaxys registry number

74249

1 reference

beta-D-galactosyl-N-(tetracosanoyl)sphingosine (English)

19 October 2016

ChEBI ID

75186

mapping relation type

2 references

beta-D-galactosyl-N-(tetracosanoyl)sphingosine (English)

matched by identifier from

19 October 2016

International Chemical Identifier

InChI

InChI=1S/C48H93NO8/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-44(52)49-41(40-56-48-47(55)46(54)45(53)43(39-50)57-48)42(51)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2/h35,37,41-43,45-48,50-51,53-55H,3-34,36,38-40H2,1-2H3,(H,49,52)/b37-35+/t41-,42+,43+,45-,46-,47+,48+/m0/s1

1 reference

0 references

2 references

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

matched by identifier from

6 November 2021

InChIKey

POQRWMRXUOPCLD-HIIAJUEOSA-N

IEDB Epitope ID

189020

1 reference

stated in

Immune Epitope Database and Analysis Resource

1 March 2022

0 references

1 reference

3SDA (English)

19 October 2016

1 reference

3SDX (English)