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],12Me[R],13OH))
Systematic Name
2-O-hexadecanoyl,3-O-(2S,4S,6S,8R,10R,12R-hexamethyl)-13-O-hydroxy-octacosanoyl)-2'-sulfotrehalose
Synonyms
LM ID
LMSL03001276
Formula
C62H118O17S
Exact Mass
Calculate m/z
1166.808977
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)
QHNUEHRNWDIIDQ-GQMXRHQGSA-N
InChi (Click to copy)
InChI=1S/C62H118O17S/c1-9-11-13-15-17-19-21-23-25-27-29-31-33-35-50(65)48(7)40-46(5)38-44(3)37-45(4)39-47(6)41-49(8)60(70)77-57-55(68)52(43-64)75-62(78-61-58(79-80(71,72)73)56(69)54(67)51(42-63)74-61)59(57)76-53(66)36-34-32-30-28-26-24-22-20-18-16-14-12-10-2/h44-52,54-59,61-65,67-69H,9-43H2,1-8H3,(H,71,72,73)/t44-,45+,46-,47+,48-,49+,50?,51-,52-,54-,55-,56+,57+,58-,59-,61-,62-/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)(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
126457717

Calculated Physicochemical Properties

Heavy Atoms 80
Rings 2
Aromatic Rings 0
Rotatable Bonds 50
Van der Waals Molecular Volume 1219.10
Topological Polar Surface Area 269.41
Hydrogen Bond Donors 7
Hydrogen Bond Acceptors 17
logP 16.59
Molar Refractivity 318.00

Admin

Created at
-
Updated at
26th Oct 2021