Structure Database (LMSD)
Common Name
AC2SGL(16:0/36:0(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-hexadecanoyl,3-O-(2S,4S,6S,8R,10R,12R,14R,16R,18R,20R-decamethyl)-21-hydroxy-hexatriacontanoyl)-2'-sulfotrehalose
Synonyms
LM ID
LMSL03001284
Formula
Exact Mass
Calculate m/z
1334.996777
Status
Active (generated by computational methods)
3D model of AC2SGL(16:0/36:0(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)
AQVSKZOTVGCLBI-NDGZBOIMSA-N
InChi (Click to copy)
InChI=1S/C74H142O17S/c1-13-15-17-19-21-23-25-27-29-31-33-35-37-39-62(77)60(11)48-58(9)46-56(7)44-54(5)42-52(3)41-53(4)43-55(6)45-57(8)47-59(10)49-61(12)72(82)89-69-67(80)64(51-76)87-74(90-73-70(91-92(83,84)85)68(81)66(79)63(50-75)86-73)71(69)88-65(78)40-38-36-34-32-30-28-26-24-22-20-18-16-14-2/h52-64,66-71,73-77,79-81H,13-51H2,1-12H3,(H,83,84,85)/t52-,53+,54-,55+,56-,57+,58-,59+,60-,61+,62?,63-,64-,66-,67-,68+,69+,70-,71-,73-,74-/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)(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
J Lipid Res, 2011
Pubmed ID:
21285232
DOI:
10.1194/jlr.M010363
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
92
Rings
2
Aromatic Rings
0
Rotatable Bonds
58
Van der Waals Molecular Volume
1426.70
Topological Polar Surface Area
269.41
Hydrogen Bond Donors
7
Hydrogen Bond Acceptors
17
logP
20.70
Molar Refractivity
373.12
Admin
Created at
-
Updated at
26th Oct 2021