LIPID MAPS

Structure Database (LMSD)

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Common Name

AC2SGL(16:0/32:0(2Me[S],4Me[S],6Me[S],8Me[S],10Me[R],12Me[R],14Me[R],15OH))

Systematic Name

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

Synonyms

LM ID

LMSL03001279

Formula

C₆₇H₁₂₈O₁₇S

Exact Mass

Calculate m/z

1236.887227

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)

BKYFDDBNUSIJKF-FYEICLEOSA-N

InChi (Click to copy)

InChI=1S/C67H128O17S/c1-10-12-14-16-18-20-22-24-25-27-28-30-32-34-36-38-55(70)53(8)44-51(6)42-49(4)40-48(3)41-50(5)43-52(7)45-54(9)65(75)82-62-60(73)57(47-69)80-67(83-66-63(84-85(76,77)78)61(74)59(72)56(46-68)79-66)64(62)81-58(71)39-37-35-33-31-29-26-23-21-19-17-15-13-11-2/h48-57,59-64,66-70,72-74H,10-47H2,1-9H3,(H,76,77,78)/t48-,49+,50-,51+,52-,53+,54-,55?,56+,57+,59+,60+,61-,62-,63+,64+,66+,67+/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)(CCCCCCCCCCCCCCC)=O