Structure Database (LMSD)
Common Name
AC2SGL(18:0/36:0(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-hexatriacontanoyl)-2'-sulfotrehalose
Synonyms
LM ID
LMSL03001296
Formula
Exact Mass
Calculate m/z
1363.028077
Status
Active (generated by computational methods)
3D model of AC2SGL(18:0/36:0(2Me[S],4Me[S],6Me[S],8Me[S],10Me[S],12Me[R],14Me[R],16Me[R],18Me[R],20Me[R],21OH))
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
String Representations
InChiKey (Click to copy)
DELATARMJDXBMI-JZJOIIIISA-N
InChi (Click to copy)
InChI=1S/C76H146O17S/c1-13-15-17-19-21-23-25-27-28-30-32-34-36-38-40-42-67(80)90-73-71(69(82)66(53-78)89-76(73)92-75-72(93-94(85,86)87)70(83)68(81)65(52-77)88-75)91-74(84)63(12)51-61(10)49-59(8)47-57(6)45-55(4)43-54(3)44-56(5)46-58(7)48-60(9)50-62(11)64(79)41-39-37-35-33-31-29-26-24-22-20-18-16-14-2/h54-66,68-73,75-79,81-83H,13-53H2,1-12H3,(H,85,86,87)/t54-,55+,56-,57+,58-,59+,60-,61+,62-,63+,64?,65-,66-,68-,69-,70+,71+,72-,73-,75-,76-/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)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
J Lipid Res, 2011
Pubmed ID:
21285232
DOI:
10.1194/jlr.M010363
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
94
Rings
2
Aromatic Rings
0
Rotatable Bonds
60
Van der Waals Molecular Volume
1461.30
Topological Polar Surface Area
269.41
Hydrogen Bond Donors
7
Hydrogen Bond Acceptors
17
logP
21.48
Molar Refractivity
382.36
Admin
Created at
-
Updated at
26th Oct 2021