LIPID MAPS

Structure Database (LMSD)

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Common Name

AC2SGL(18:0/38:0(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-octadecanoyl,3-O-(2S,4S,6S,8R,10R,12R,14R,16R,18R,20R-decamethyl)-21-hydroxy-octatriacontanoyl)-2'-sulfotrehalose

Synonyms

LM ID

LMSL03001297

Formula

C₇₈H₁₅₀O₁₇S

Exact Mass

Calculate m/z

1391.059377

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)

VUKIBZQIMRSCIP-BAMSJNCPSA-N

InChi (Click to copy)

InChI=1S/C78H150O17S/c1-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-66(81)64(11)52-62(9)50-60(7)48-58(5)46-56(3)45-57(4)47-59(6)49-61(8)51-63(10)53-65(12)76(86)93-73-71(84)68(55-80)91-78(94-77-74(95-96(87,88)89)72(85)70(83)67(54-79)90-77)75(73)92-69(82)44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-2/h56-68,70-75,77-81,83-85H,13-55H2,1-12H3,(H,87,88,89)/t56-,57+,58-,59+,60-,61+,62-,63+,64-,65+,66?,67-,68-,70-,71-,72+,73+,74-,75-,77-,78-/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)(CCCCCCCCCCCCCCCCC)=O