LIPID MAPS

Structure Database (LMSD)

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Common Name

AC2SGL(18:0/28:0(2Me[S],4Me[S],6Me[S],8Me[R],10Me[R],12Me[R],13OH))

Systematic Name

2-O-octadecanoyl,3-O-(2S,4S,6S,8R,10R,12R-hexamethyl)-13-O-hydroxy-octacosanoyl)-2'-sulfotrehalose

Synonyms

LM ID

LMSL03001288

Formula

C₆₄H₁₂₂O₁₇S

Exact Mass

Calculate m/z

1194.840277

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

String Representations

InChiKey (Click to copy)

NLYNFFCHOKADJI-WAQHBUSSSA-N

InChi (Click to copy)

InChI=1S/C64H122O17S/c1-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-55(68)78-61-59(57(70)54(45-66)77-64(61)80-63-60(81-82(73,74)75)58(71)56(69)53(44-65)76-63)79-62(72)51(8)43-49(6)41-47(4)39-46(3)40-48(5)42-50(7)52(67)37-35-33-31-29-27-25-22-20-18-16-14-12-10-2/h46-54,56-61,63-67,69-71H,9-45H2,1-8H3,(H,73,74,75)/t46-,47+,48-,49+,50-,51+,52?,53-,54-,56-,57-,58+,59+,60-,61-,63-,64-/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(O)CCCCCCCCCCCCCCC)=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