Structure Database (LMSD)
Common Name
DAT(19:0/21:0(2Me[R],3OH[R],4Me[S],6Me[S]))
Systematic Name
2-O-nonadecanoyl-3-O-(2R,4S,6S-trimethyl-3R-hydroxy-henicosanoyl)-α,α-trehalose
Synonyms
LM ID
LMSL03000015
Formula
Exact Mass
Calculate m/z
988.74261
Status
Active (generated by computational methods)
3D model of DAT(19:0/21:0(2Me[R],3OH[R],4Me[S],6Me[S]))
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)
PCUNYIXJJSXSBO-BPCRLUNHSA-N
InChi (Click to copy)
InChI=1S/C55H104O14/c1-6-8-10-12-14-16-18-20-21-22-24-26-28-30-32-34-36-45(58)67-52-51(48(61)44(39-57)66-55(52)69-54-50(63)49(62)47(60)43(38-56)65-54)68-53(64)42(5)46(59)41(4)37-40(3)35-33-31-29-27-25-23-19-17-15-13-11-9-7-2/h40-44,46-52,54-57,59-63H,6-39H2,1-5H3/t40-,41-,42+,43+,44+,46+,47+,48+,49-,50+,51-,52+,54+,55+/m0/s1
SMILES (Click to copy)
CCCCCCCCCCCCCCCCCCC(=O)O[C@@H]1[C@H]([C@@H]([C@@H](CO)O[C@@H]1O[C@@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O)OC(=O)[C@H](C)[C@@H]([C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCC)O
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Mycobacterium tuberculosis
(#1773)
Actinomycetia
(#1760)
Asymmetric Total Synthesis and Structural Revision of DAT2, an Antigenic Glycolipid from Mycobacterium tuberculosis.,
Angew Chem Int Ed Engl, 2024
Angew Chem Int Ed Engl, 2024
Pubmed ID:
38456226
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
69
Rings
2
Aromatic Rings
0
Rotatable Bonds
44
Van der Waals Molecular Volume
1053.12
Topological Polar Surface Area
226.04
Hydrogen Bond Donors
7
Hydrogen Bond Acceptors
14
logP
13.22
Molar Refractivity
275.57
Admin
Created at
-
Updated at
2nd May 2024