Structure Database (LMSD)

OH OH O O O OH OH O HO HO HO O O O S O O O
Common Name
AC2SGL(18:0/28:0(2Me[S],4Me[S],6Me[S],8Me[R],10Me[R],12Me[R],13OH))
Systematic Name
2-O-octadecanoyl,3-O-(2S,4S,6S,8R,10R,12R-hexamethyl)-13-O-hydroxy-octacosanoyl)-2'-sulfotrehalose
Synonyms
LM ID
LMSL03001288
Formula
C64H122O17S
Exact Mass
Calculate m/z
1194.840277
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)
NLYNFFCHOKADJI-WAQHBUSSSA-N
InChi (Click to copy)
InChI=1S/C64H122O17S/c1-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-55(68)78-61-59(57(70)54(45-66)77-64(61)80-63-60(81-82(73,74)75)58(71)56(69)53(44-65)76-63)79-62(72)51(8)43-49(6)41-47(4)39-46(3)40-48(5)42-50(7)52(67)37-35-33-31-29-27-25-22-20-18-16-14-12-10-2/h46-54,56-61,63-67,69-71H,9-45H2,1-8H3,(H,73,74,75)/t46-,47+,48-,49+,50-,51+,52?,53-,54-,56-,57-,58+,59+,60-,61-,63-,64-/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(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)(CCCCCCCCCCCCCCCCC)=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
126457729

Calculated Physicochemical Properties

Heavy Atoms 82
Rings 2
Aromatic Rings 0
Rotatable Bonds 52
Van der Waals Molecular Volume 1253.70
Topological Polar Surface Area 269.41
Hydrogen Bond Donors 7
Hydrogen Bond Acceptors 17
logP 17.37
Molar Refractivity 327.23

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Created at
-
Updated at
26th Oct 2021