Structure Database (LMSD)

O OH OH O OH HO HO O O O O OH O
Common Name
DAT(19:0/24:0(2Me[S],4Me[S]))
Systematic Name
2-O-nonadecanoyl-3-O-(2S,4S-dimethyl-tetracosanoyl)-α,α-trehalose
Synonyms
LM ID
LMSL03000021
Formula
C57H108O13
Exact Mass
Calculate m/z
1000.778995
Status
Active (generated by computational methods)
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Saccharolipids [SL]
Acyltrehaloses [SL03]

String Representations

InChiKey (Click to copy)
OPKRNBYPMHPTKB-XXYIVLRISA-N
InChi (Click to copy)
InChI=1S/C57H108O13/c1-5-7-9-11-13-15-17-19-21-23-24-25-27-29-31-33-35-37-39-44(3)41-45(4)55(65)69-53-50(62)47(43-59)67-57(70-56-52(64)51(63)49(61)46(42-58)66-56)54(53)68-48(60)40-38-36-34-32-30-28-26-22-20-18-16-14-12-10-8-6-2/h44-47,49-54,56-59,61-64H,5-43H2,1-4H3/t44-,45-,46+,47+,49+,50+,51-,52+,53-,54+,56+,57+/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)CCCCCCCCCCCCCCCCCCCC)=O)[C@H](O)[C@@H](CO)O1

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
Pubmed ID: 21285232

Other Databases

PubChem CID
52929858

Calculated Physicochemical Properties

Heavy Atoms 70
Rings 2
Aromatic Rings 0
Rotatable Bonds 47
Van der Waals Molecular Volume 1078.93
Topological Polar Surface Area 205.81
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 13
logP 14.88
Molar Refractivity 282.97

Admin

Created at
-
Updated at
8th Nov 2021