LIPID MAPS

Structure Database (LMSD)

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Common Name

DAT(16:0/21:0(2Me[R],3OH[R],4Me[S],6Me[S]))

Systematic Name

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

Synonyms

LM ID

LMSL03000001

Formula

C₅₂H₉₈O₁₄

Exact Mass

Calculate m/z

946.69566

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)

LREMFTCVZPDWBO-BCFWWCHASA-N

InChi (Click to copy)

InChI=1S/C52H98O14/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-37(3)34-38(4)43(56)39(5)50(61)65-48-45(58)41(36-54)63-52(66-51-47(60)46(59)44(57)40(35-53)62-51)49(48)64-42(55)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h37-41,43-49,51-54,56-60H,6-36H2,1-5H3/t37-,38-,39+,40+,41+,43+,44+,45+,46-,47+,48-,49+,51+,52+/m0/s1

SMILES (Click to copy)

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