LIPID MAPS

Structure Database (LMSD)

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Common Name

AC2SGL(18:0/36:0(2Me[S],4Me[S],6Me[S],8Me[S],10Me[S],12Me[R],14Me[R],16Me[R],18Me[R],19OH))

Systematic Name

2-O-octadecanoyl,3-O-(2S,4S,6S,8R,10R,12R,14R,16R,18R-nonamethyl)-19-hydroxy-hexatriacontanoyl)-2'-sulfotrehalose

Synonyms

LM ID

LMSL03001295

Formula

C₇₅H₁₄₄O₁₇S

Exact Mass

Calculate m/z

1349.012427

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)

HNGZCULMWABSJV-MYACGPPWSA-N

InChi (Click to copy)

InChI=1S/C75H144O17S/c1-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-63(78)61(10)50-59(8)48-57(6)46-55(4)44-54(3)45-56(5)47-58(7)49-60(9)51-62(11)73(83)90-70-68(81)65(53-77)88-75(91-74-71(92-93(84,85)86)69(82)67(80)64(52-76)87-74)72(70)89-66(79)43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-2/h54-65,67-72,74-78,80-82H,12-53H2,1-11H3,(H,84,85,86)/t54-,55+,56-,57+,58-,59+,60-,61+,62-,63?,64+,65+,67+,68+,69-,70-,71+,72+,74+,75+/m0/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[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