LIPID MAPS

Structure Database (LMSD)

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Common Name

AC2SGL(18:0/34:0(2Me[S],4Me[S],6Me[S],8Me[S],10Me[R],12Me[R],14Me[R],16Me[R],17OH))

Systematic Name

2-O-octadecanoyl,3-O-(2S,4S,6S,8R,10R,12R,14R,16R-octamethyl)-17-hydroxy-tetratriacontanoyl)-2'-sulfotrehalose

Synonyms

LM ID

LMSL03001293

Formula

C₇₂H₁₃₈O₁₇S

Exact Mass

Calculate m/z

1306.965477

Status

Computationally Generated

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

String Representations

InChiKey (Click to copy)

XXZYYWLEYUYHKE-OGWXPKMCSA-N

InChi (Click to copy)

InChI=1S/C72H138O17S/c1-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-60(75)58(9)48-56(7)46-54(5)44-52(3)43-53(4)45-55(6)47-57(8)49-59(10)70(80)87-67-65(78)62(51-74)85-72(88-71-68(89-90(81,82)83)66(79)64(77)61(50-73)84-71)69(67)86-63(76)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-2/h52-62,64-69,71-75,77-79H,11-51H2,1-10H3,(H,81,82,83)/t52-,53+,54-,55+,56-,57+,58-,59+,60?,61-,62-,64-,65-,66+,67+,68-,69-,71-,72-/m1/s1

SMILES (Click to copy)

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