(Q27128573)

alpha-GalCer (C20:2) (English)

1-O-(alpha-D-glucopyranosyl)-N-icosa-11,14-dienoylphytosphingosine

18 October 2016

stereoisomer of

2 references

based on heuristic

inferred from InChIKey

based on heuristic

inferred from InChI

(11Z,14E)-N-[(2S,3S,4R)-1-(alpha-D-galactopyranosyloxy)-3,4-dihydroxyoctadecan-2-yl]icosa-11,14-dienamide

1 reference

based on heuristic

inferred from InChI

chemical formula

C₄₄H₈₃NO₉

1 reference

alpha-GalCer (C20:2) (English)

18 October 2016

canonical SMILES

CCCCCCCCCCCCCCC(C(C(COC1C(C(C(C(O1)CO)O)O)O)NC(=O)CCCCCCCCCC=CCC=CCCCCC)O)O

1 reference

alpha-GalCer (C20:2) (English)

18 October 2016

isomeric SMILES

CCCCCCCCCCCCCC[C@H]([C@H]([C@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)NC(=O)CCCCCCCCC/C=C\C/C=C\CCCCC)O)O

1 reference

alpha-GalCer (C20:2) (English)

InChI=1S/C44H83NO9/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-33-39(48)45-36(35-53-44-43(52)42(51)41(50)38(34-46)54-44)40(49)37(47)32-30-28-26-24-22-16-14-12-10-8-6-4-2/h11,13,17-18,36-38,40-44,46-47,49-52H,3-10,12,14-16,19-35H2,1-2H3,(H,45,48)/b13-11-,18-17-/t36-,37+,38+,40-,41-,42-,43+,44-/m0/s1

18 October 2016

Identifiers

InChI

1 reference

alpha-GalCer (C20:2) (English)

WSXMIFGRYXQZQZ-ULOPOQRHSA-N

18 October 2016

InChIKey

2 references

alpha-GalCer (C20:2) (English)

18 October 2016

stated in

ChEBI release 2020-09-01

1 reference

(11Z,14Z)-N-[(2S,3S,4R)-1-(alpha-D-Galactopyranosyloxy)-3,4-dihydroxy-2-octadecanyl]-11,14-icosadienamide (English)

18 October 2016

2 references

alpha-GalCer (C20:2) (English)

matched by identifier from

18 October 2016

InChIKey

WSXMIFGRYXQZQZ-ULOPOQRHSA-N

Reaxys registry number

11628406

1 reference

1-O-(alpha-D-galactopyranosyl)-N-icosa-11,14-dienoylphytosphingosine (English)

18 October 2016

ChEBI ID

60748

mapping relation type

2 references

1-O-(alpha-D-galactopyranosyl)-N-icosa-11,14-dienoylphytosphingosine (English)

matched by identifier from

18 October 2016

International Chemical Identifier

InChI

InChI=1S/C44H83NO9/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-33-39(48)45-36(35-53-44-43(52)42(51)41(50)38(34-46)54-44)40(49)37(47)32-30-28-26-24-22-16-14-12-10-8-6-4-2/h11,13,17-18,36-38,40-44,46-47,49-52H,3-10,12,14-16,19-35H2,1-2H3,(H,45,48)/b13-11-,18-17-/t36-,37+,38+,40-,41-,42-,43+,44-/m0/s1

1 reference

Immune Epitope Database and Analysis Resource

CHEMBL558552 (English)

18 October 2016

1 reference

1 reference

1 March 2022

0 references

1 reference

3UBX (English)