2,3-dipalmitoyl-2'-sulfo-alpha,alpha-trehalose (Q27131610)

CHEBI:62115 (English)

7 October 2016

chemical formula

C₄₄H₈₂O₁₆S

1 reference

CHEBI:62115 (English)

7 October 2016

canonical SMILES

CCCCCCCCCCCCCCCC(=O)OC1C(C(OC(C1OC(=O)CCCCCCCCCCCCCCC)OC2C(C(C(C(O2)CO)O)O)OS(=O)(=O)O)CO)O

1 reference

CHEBI:62115 (English)

7 October 2016

isomeric SMILES

CCCCCCCCCCCCCCCC(=O)O[C@H]1[C@@H]([C@H](O[C@@H]([C@@H]1OC(=O)CCCCCCCCCCCCCCC)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)OS(=O)(=O)O)CO)O

1 reference

CHEBI:62115 (English)

Mycobacterium tuberculosis

7 October 2016

found in taxon

1 reference

stated in

Elucidation and chemical modulation of sulfolipid-1 biosynthesis in Mycobacterium tuberculosis

Identifiers

InChI

InChI=1S/C44H82O16S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-35(47)57-40-38(50)34(32-46)56-44(59-43-41(60-61(52,53)54)39(51)37(49)33(31-45)55-43)42(40)58-36(48)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33-34,37-46,49-51H,3-32H2,1-2H3,(H,52,53,54)/t33-,34-,37-,38-,39+,40+,41-,42-,43-,44-/m1/s1

1 reference

CHEBI:62115 (English)

HSBOXJLYROSOFT-MWHATQTKSA-N

7 October 2016

InChIKey

2 references

CHEBI:62115 (English)

7 October 2016

stated in

ChEBI release 2020-09-01

1 reference

2,3-Di-O-palmitoyl-alpha-D-glucopyranosyl 2-O-sulfo-alpha-D-glucopyranoside (English)

7 October 2016

2 references

CHEBI:62115 (English)

matched by identifier from

7 October 2016

InChIKey

HSBOXJLYROSOFT-MWHATQTKSA-N

ChEBI ID

62115

mapping relation type

2 references

2,3-dipalmitoyl-2'-sulfo-alpha,alpha-trehalose (English)

matched by identifier from

7 October 2016

International Chemical Identifier

InChI

InChI=1S/C44H82O16S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-35(47)57-40-38(50)34(32-46)56-44(59-43-41(60-61(52,53)54)39(51)37(49)33(31-45)55-43)42(40)58-36(48)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33-34,37-46,49-51H,3-32H2,1-2H3,(H,52,53,54)/t33-,34-,37-,38-,39+,40+,41-,42-,43-,44-/m1/s1

1 reference

1 reference

Immune Epitope Database and Analysis Resource

IEDB Epitope ID

146678