Structure Database (LMSD)
Common Name
AC2SGL(16:0/34:0(2Me[S],4Me[S],6Me[S],8Me[S],10Me[R],12Me[R],14Me[R],16Me[R],17OH))
Systematic Name
2-O-hexadecanoyl,3-O-(2S,4S,6S,8R,10R,12R,14R,16R-octamethyl)-17-hydroxy-tetratriacontanoyl)-2'-sulfotrehalose
Synonyms
LM ID
LMSL03001281
Formula
Exact Mass
Calculate m/z
1278.934177
Status
Active (generated by computational methods)
3D model of AC2SGL(16:0/34:0(2Me[S],4Me[S],6Me[S],8Me[S],10Me[R],12Me[R],14Me[R],16Me[R],17OH))
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)
ZPZKTJDXPNJUAY-PNDNKMLWSA-N
InChi (Click to copy)
InChI=1S/C70H134O17S/c1-11-13-15-17-19-21-23-25-26-28-29-31-33-35-37-39-58(73)56(9)46-54(7)44-52(5)42-50(3)41-51(4)43-53(6)45-55(8)47-57(10)68(78)85-65-63(76)60(49-72)83-70(86-69-66(87-88(79,80)81)64(77)62(75)59(48-71)82-69)67(65)84-61(74)40-38-36-34-32-30-27-24-22-20-18-16-14-12-2/h50-60,62-67,69-73,75-77H,11-49H2,1-10H3,(H,79,80,81)/t50-,51+,52-,53+,54-,55+,56-,57+,58?,59-,60-,62-,63-,64+,65+,66-,67-,69-,70-/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(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
J Lipid Res, 2011
Pubmed ID:
21285232
DOI:
10.1194/jlr.M010363
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
88
Rings
2
Aromatic Rings
0
Rotatable Bonds
56
Van der Waals Molecular Volume
1357.50
Topological Polar Surface Area
269.41
Hydrogen Bond Donors
7
Hydrogen Bond Acceptors
17
logP
19.43
Molar Refractivity
354.80
Admin
Created at
-
Updated at
26th Oct 2021