LIPID MAPS

Structure Database (LMSD)

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Common Name

AC2SGL(16:0/30:0(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-triacontanoyl)-2'-sulfotrehalose

Synonyms

LM ID

LMSL03001278

Formula

C₆₅H₁₂₄O₁₇S

Exact Mass

Calculate m/z

1208.855927

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)

HJAKHOUALDNGGZ-VBEZQHPESA-N

InChi (Click to copy)

InChI=1S/C65H124O17S/c1-10-12-14-16-18-20-22-24-26-28-30-32-34-36-53(68)51(8)42-49(6)40-47(4)38-46(3)39-48(5)41-50(7)43-52(9)63(73)80-60-58(71)55(45-67)78-65(81-64-61(82-83(74,75)76)59(72)57(70)54(44-66)77-64)62(60)79-56(69)37-35-33-31-29-27-25-23-21-19-17-15-13-11-2/h46-55,57-62,64-68,70-72H,10-45H2,1-9H3,(H,74,75,76)/t46-,47+,48-,49+,50-,51+,52-,53?,54+,55+,57+,58+,59-,60-,61+,62+,64+,65+/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)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)(CCCCCCCCCCCCCCC)=O