LIPID MAPS

Structure Database (LMSD)

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Common Name

AC2SGL(16:0/38:0(2Me[S],4Me[S],6Me[S],8Me[S],10Me[S],12Me[R],14Me[R],16Me[R],18Me[R],20Me[R],21OH))

Systematic Name

2-O-hexadecanoyl,3-O-(2S,4S,6S,8R,10R,12R,14R,16R,18R,20R-decamethyl)-21-hydroxy-octatriacontanoyl)-2'-sulfotrehalose

Synonyms

LM ID

LMSL03001285

Formula

C₇₆H₁₄₆O₁₇S

Exact Mass

Calculate m/z

1363.028077

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)

HQVWTQHAWLVAHY-JZJOIIIISA-N

InChi (Click to copy)

InChI=1S/C76H146O17S/c1-13-15-17-19-21-23-25-27-28-30-31-33-35-37-39-41-64(79)62(11)50-60(9)48-58(7)46-56(5)44-54(3)43-55(4)45-57(6)47-59(8)49-61(10)51-63(12)74(84)91-71-69(82)66(53-78)89-76(92-75-72(93-94(85,86)87)70(83)68(81)65(52-77)88-75)73(71)90-67(80)42-40-38-36-34-32-29-26-24-22-20-18-16-14-2/h54-66,68-73,75-79,81-83H,13-53H2,1-12H3,(H,85,86,87)/t54-,55+,56-,57+,58-,59+,60-,61+,62-,63+,64?,65-,66-,68-,69-,70+,71+,72-,73-,75-,76-/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[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