LIPID MAPS

Structure Database (LMSD)

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Common Name

AC2SGL(18:0/32:0(2Me[S],4Me[S],6Me[S],8Me[S],10Me[R],12Me[R],14Me[R],15OH))

Systematic Name

2-O-octadecanoyl,3-O-(2S,4S,6S,8R,10R,12R,14R-heptamethyl)-15-hydroxy-dotriacontanoyl)-2'-sulfotrehalose

Synonyms

LM ID

LMSL03001291

Formula

C₆₉H₁₃₂O₁₇S

Exact Mass

Calculate m/z

1264.918527

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)

KFNKUSNTACGFOP-WBCZEELVSA-N

InChi (Click to copy)

InChI=1S/C69H132O17S/c1-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-57(72)55(8)46-53(6)44-51(4)42-50(3)43-52(5)45-54(7)47-56(9)67(77)84-64-62(75)59(49-71)82-69(85-68-65(86-87(78,79)80)63(76)61(74)58(48-70)81-68)66(64)83-60(73)41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-2/h50-59,61-66,68-72,74-76H,10-49H2,1-9H3,(H,78,79,80)/t50-,51+,52-,53+,54-,55+,56-,57?,58+,59+,61+,62+,63-,64-,65+,66+,68+,69+/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(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