LIPID MAPS

Structure Database (LMSD)

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Common Name

DAT(18:0/21:0(2Me[R],3OH[R],4Me[S],6Me[S]))

Systematic Name

2-O-octadecanoyl-3-O-(2R,4S,6S-trimethyl-3R-hydroxy-henicosanoyl)-α,α-trehalose

Synonyms

LM ID

LMSL03000008

Formula

C₅₄H₁₀₂O₁₄

Exact Mass

Calculate m/z

974.72696

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

Classification

References

Taxonomy Information

Curated from

NCBI taxonomy class

Reference

Mycobacterium tuberculosis (#1773)

Actinomycetes (#1760)

Lipidomic analyses of Mycobacterium tuberculosis based on accurate mass measurements and the novel "Mtb LipidDB".,
J Lipid Res, 2011

Pubmed ID: 21285232

DOI: 10.1194/jlr.M010363

Mycobacterium tuberculosis (#1773)

Actinomycetes (#1760)

Asymmetric Total Synthesis and Structural Revision of DAT₂, an Antigenic Glycolipid from Mycobacterium tuberculosis.,
Angew Chem Int Ed Engl, 2024

Pubmed ID: 38456226

String Representations

InChiKey (Click to copy)

BDXZHTBHEAIBKP-HBBBRREQSA-N

InChi (Click to copy)

InChI=1S/C54H102O14/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-44(57)66-51-50(47(60)43(38-56)65-54(51)68-53-49(62)48(61)46(59)42(37-55)64-53)67-52(63)41(5)45(58)40(4)36-39(3)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h39-43,45-51,53-56,58-62H,6-38H2,1-5H3/t39-,40-,41+,42+,43+,45+,46+,47+,48-,49+,50-,51+,53+,54+/m0/s1

SMILES (Click to copy)

CCCCCCCCCCCCCCCCCC(=O)O[C@@H]1[C@H]([C@@H]([C@@H](CO)O[C@@H]1O[C@@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O)OC(=O)[C@H](C)[C@@H]([C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCC)O