Structure Database (LMSD)
Common Name
AC2SGL(16:0/30:0(2Me[S],4Me[S],6Me[S],8Me[S],10Me[R],12Me[R],14Me[R],15OH))
Systematic Name
2-O-hexadecanoyl,3-O-(2S,4S,6S,8R,10R,12R,14R-heptamethyl)-15-hydroxy-triacontanoyl)-2'-sulfotrehalose
Synonyms
LM ID
LMSL03001278
Formula
Exact Mass
Calculate m/z
1208.855927
Status
Active (generated by computational methods)
3D model of AC2SGL(16:0/30:0(2Me[S],4Me[S],6Me[S],8Me[S],10Me[R],12Me[R],14Me[R],15OH))
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)
HJAKHOUALDNGGZ-VBEZQHPESA-N
InChi (Click to copy)
InChI=1S/C65H124O17S/c1-10-12-14-16-18-20-22-24-26-28-30-32-34-36-53(68)51(8)42-49(6)40-47(4)38-46(3)39-48(5)41-50(7)43-52(9)63(73)80-60-58(71)55(45-67)78-65(81-64-61(82-83(74,75)76)59(72)57(70)54(44-66)77-64)62(60)79-56(69)37-35-33-31-29-27-25-23-21-19-17-15-13-11-2/h46-55,57-62,64-68,70-72H,10-45H2,1-9H3,(H,74,75,76)/t46-,47+,48-,49+,50-,51+,52-,53?,54+,55+,57+,58+,59-,60-,61+,62+,64+,65+/m0/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(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
83
Rings
2
Aromatic Rings
0
Rotatable Bonds
52
Van der Waals Molecular Volume
1271.00
Topological Polar Surface Area
269.41
Hydrogen Bond Donors
7
Hydrogen Bond Acceptors
17
logP
17.62
Molar Refractivity
331.78
Admin
Created at
-
Updated at
26th Oct 2021