Structure Database (LMSD)

OH OH O O OH O O HO HO O HO O O S O O O OH
Common Name
AC2SGL(16:0/28:0(2Me[S],4Me[S],6Me[S],8Me[R],10Me[R],11OH))
Systematic Name
2-O-hexadecanoyl,3-O-(2S,4S,6S,8R,10R-pentamethyl)-11-hydroxy-octacosanoyl)-2'-sulfotrehalose
Synonyms
LM ID
LMSL03001275
Formula
C61H116O17S
Exact Mass
Calculate m/z
1152.793327
Status
Active (generated by computational methods)
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Saccharolipids [SL]
Acyltrehaloses [SL03]

String Representations

InChiKey (Click to copy)
LAHRSXPYDZCIMX-NBLRXRKMSA-N
InChi (Click to copy)
InChI=1S/C61H116O17S/c1-8-10-12-14-16-18-20-22-23-25-26-28-30-32-34-36-49(64)47(6)40-45(4)38-44(3)39-46(5)41-48(7)59(69)76-56-54(67)51(43-63)74-61(77-60-57(78-79(70,71)72)55(68)53(66)50(42-62)73-60)58(56)75-52(65)37-35-33-31-29-27-24-21-19-17-15-13-11-9-2/h44-51,53-58,60-64,66-68H,8-43H2,1-7H3,(H,70,71,72)/t44-,45+,46-,47+,48-,49?,50+,51+,53+,54+,55-,56-,57+,58+,60+,61+/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(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

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Mycobacterium tuberculosis (#1773)
Actinomycetia (#1760)
Lipidomic analyses of Mycobacterium tuberculosis based on accurate mass measurements and the novel "Mtb LipidDB".,
J Lipid Res, 2011
Pubmed ID: 21285232

Other Databases

PubChem CID
126457716

Calculated Physicochemical Properties

Heavy Atoms 79
Rings 2
Aromatic Rings 0
Rotatable Bonds 50
Van der Waals Molecular Volume 1201.80
Topological Polar Surface Area 269.41
Hydrogen Bond Donors 7
Hydrogen Bond Acceptors 17
logP 16.35
Molar Refractivity 313.45

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Created at
-
Updated at
26th Oct 2021