(Q27132333)

desoxy-KRN7000 (English)

beta-D-glucosyl-(1<->1')-N-hexacosanoylsphinganine

7 October 2016

stereoisomer of

2 references

based on heuristic

inferred from InChIKey

based on heuristic

inferred from InChI

beta-D-galactosyl-(1<->1')-N-hexacosanoylsphinganine

1 reference

based on heuristic

inferred from InChI

chemical formula

C₅₀H₉₉NO₈

1 reference

desoxy-KRN7000 (English)

7 October 2016

canonical SMILES

CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(COC1C(C(C(C(O1)CO)O)O)O)C(CCCCCCCCCCCCCCC)O

1 reference

desoxy-KRN7000 (English)

7 October 2016

isomeric SMILES

CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)[C@@H](CCCCCCCCCCCCCCC)O

1 reference

desoxy-KRN7000 (English)

InChI=1S/C50H99NO8/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-46(54)51-43(42-58-50-49(57)48(56)47(55)45(41-52)59-50)44(53)39-37-35-33-31-29-27-16-14-12-10-8-6-4-2/h43-45,47-50,52-53,55-57H,3-42H2,1-2H3,(H,51,54)/t43-,44+,45+,47-,48-,49+,50-/m0/s1

7 October 2016

Identifiers

InChI

1 reference

desoxy-KRN7000 (English)

GTRFIKUZMLUSGB-LXQBDVMYSA-N

7 October 2016

InChIKey

2 references

desoxy-KRN7000 (English)

7 October 2016

stated in

ChEBI release 2020-09-01

1 reference

N-[(2S,3R)-1-(alpha-D-Galactopyranosyloxy)-3-hydroxy-2-octadecanyl]hexacosanamide (English)

7 October 2016

2 references

desoxy-KRN7000 (English)

matched by identifier from

7 October 2016

InChIKey

GTRFIKUZMLUSGB-LXQBDVMYSA-N

Reaxys registry number

10235517

1 reference

1-O-(alpha-D-galactopyranosyl)-N-hexacosanoylsphinganine (English)

7 October 2016

ChEBI ID

63008

mapping relation type

2 references

1-O-(alpha-D-galactopyranosyl)-N-hexacosanoylsphinganine (English)

matched by identifier from

7 October 2016

International Chemical Identifier

InChI

InChI=1S/C50H99NO8/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-46(54)51-43(42-58-50-49(57)48(56)47(55)45(41-52)59-50)44(53)39-37-35-33-31-29-27-16-14-12-10-8-6-4-2/h43-45,47-50,52-53,55-57H,3-42H2,1-2H3,(H,51,54)/t43-,44+,45+,47-,48-,49+,50-/m0/s1

1 reference

Immune Epitope Database and Analysis Resource

CHEMBL555883 (English)

7 October 2016

1 reference

1 reference

IEDB Epitope ID

164051