(Q27145168)

N-[(2s,3r)-10-[(1r,2r)-2-Decylcyclopropyl]-1-(Alpha-D-Galactopyranosyloxy)-3-Hydroxydecan-2-Yl]hexacosanamide (English)

18 October 2016

chemical formula

C₅₅H₁₀₇NO₈

1 reference

N-[(2s,3r)-10-[(1r,2r)-2-Decylcyclopropyl]-1-(Alpha-D-Galactopyranosyloxy)-3-Hydroxydecan-2-Yl]hexacosanamide (English)

18 October 2016

canonical SMILES

CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(COC1C(C(C(C(O1)CO)O)O)O)C(CCCCCCCC2CC2CCCCCCCCCC)O

1 reference

N-[(2s,3r)-10-[(1r,2r)-2-Decylcyclopropyl]-1-(Alpha-D-Galactopyranosyloxy)-3-Hydroxydecan-2-Yl]hexacosanamide (English)

18 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](CCCCCCC[C@@H]2C[C@H]2CCCCCCCCCC)O

1 reference

N-[(2s,3r)-10-[(1r,2r)-2-Decylcyclopropyl]-1-(Alpha-D-Galactopyranosyloxy)-3-Hydroxydecan-2-Yl]hexacosanamide (English)

InChI=1S/C55H107NO8/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-29-34-38-42-51(59)56-48(45-63-55-54(62)53(61)52(60)50(44-57)64-55)49(58)41-37-33-30-32-36-40-47-43-46(47)39-35-31-28-12-10-8-6-4-2/h46-50,52-55,57-58,60-62H,3-45H2,1-2H3,(H,56,59)/t46-,47-,48+,49-,50-,52+,53+,54-,55+/m1/s1

18 October 2016

Identifiers

InChI

1 reference

N-[(2s,3r)-10-[(1r,2r)-2-Decylcyclopropyl]-1-(Alpha-D-Galactopyranosyloxy)-3-Hydroxydecan-2-Yl]hexacosanamide (English)

BCHXWZQXEKOXKQ-IYKQKVLOSA-N

18 October 2016

InChIKey

2 references

N-[(2s,3r)-10-[(1r,2r)-2-Decylcyclopropyl]-1-(Alpha-D-Galactopyranosyloxy)-3-Hydroxydecan-2-Yl]hexacosanamide (English)

18 October 2016

stated in

ChEBI release 2020-09-01

1 reference

N-[(2S,3R)-10-[(1R,2R)-2-Decylcyclopropyl]-1-(alpha-D-galactopyranosyloxy)-3-hydroxy-2-decanyl]hexacosanamide (English)

18 October 2016

2 references

N-[(2s,3r)-10-[(1r,2r)-2-Decylcyclopropyl]-1-(Alpha-D-Galactopyranosyloxy)-3-Hydroxydecan-2-Yl]hexacosanamide (English)

matched by identifier from

18 October 2016

InChIKey

BCHXWZQXEKOXKQ-IYKQKVLOSA-N

ChEBI ID

75218

mapping relation type

2 references

alpha-D-galactosyl-N-(hexacosanoyl)-11,12-methylene-C22-sphinganine (English)

matched by identifier from

18 October 2016

International Chemical Identifier

InChI

InChI=1S/C55H107NO8/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-29-34-38-42-51(59)56-48(45-63-55-54(62)53(61)52(60)50(44-57)64-55)49(58)41-37-33-30-32-36-40-47-43-46(47)39-35-31-28-12-10-8-6-4-2/h46-50,52-55,57-58,60-62H,3-45H2,1-2H3,(H,56,59)/t46-,47-,48+,49-,50-,52+,53+,54-,55+/m1/s1

1 reference

1 reference

Immune Epitope Database and Analysis Resource

1 March 2022

0 references

1 reference

3TVM (English)