Structure Database (LMSD)
Common Name
DAT(19:0/22:0(2Me[S],4Me[S]))
Systematic Name
2-O-nonadecanoyl-3-O-(2S,4S-dimethyl-docosanoyl)-α,α-trehalose
Synonyms
LM ID
LMSL03000019
Formula
Exact Mass
Calculate m/z
972.747695
Status
Active (generated by computational methods)
No other lipid differing only in stereochemistry/bond geometry found
3D model of DAT(19:0/22:0(2Me[S],4Me[S]))
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Mycobacterium tuberculosis
(#1773)
Actinomycetes
(#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
String Representations
InChiKey (Click to copy)
OFQYGAVCHWKVME-JBQLPPLGSA-N
InChi (Click to copy)
InChI=1S/C55H104O13/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(3)39-43(4)53(63)67-51-48(60)45(41-57)65-55(68-54-50(62)49(61)47(59)44(40-56)64-54)52(51)66-46(58)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h42-45,47-52,54-57,59-62H,5-41H2,1-4H3/t42-,43-,44+,45+,47+,48+,49-,50+,51-,52+,54+,55+/m0/s1
SMILES (Click to copy)
O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H]1[C@H](OC(CCCCCCCCCCCCCCCCCC)=O)[C@@H](OC([C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCCCC)=O)[C@H](O)[C@@H](CO)O1
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
68
Rings
2
Aromatic Rings
0
Rotatable Bonds
45
Van der Waals Molecular Volume
1044.33
Topological Polar Surface Area
205.81
Hydrogen Bond Donors
6
Hydrogen Bond Acceptors
13
logP
14.10
Molar Refractivity
273.74
Admin
Created at
-
Updated at
8th Nov 2021