Structure Database (LMSD)

Common Name
DAT(16:0/23:0(2Me[S],4Me[S]))
Systematic Name
2-O-hexadecanoyl-3-O-(2S,4S-dimethyl-tricosanoyl)-α,α-trehalose
Synonyms
LM ID
LMSL03000006
Formula
C53H100O13
Exact Mass
Calculate m/z
944.716395
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)
MQXKEAPEYWPQLO-AUMBLAPPSA-N
InChi (Click to copy)
InChI=1S/C53H100O13/c1-5-7-9-11-13-15-17-19-20-21-22-24-25-27-29-31-33-35-40(3)37-41(4)51(61)65-49-46(58)43(39-55)63-53(66-52-48(60)47(59)45(57)42(38-54)62-52)50(49)64-44(56)36-34-32-30-28-26-23-18-16-14-12-10-8-6-2/h40-43,45-50,52-55,57-60H,5-39H2,1-4H3/t40-,41-,42+,43+,45+,46+,47-,48+,49-,50+,52+,53+/m0/s1
SMILES (Click to copy)
C(O[C@H]1[C@H](O)[C@@H](CO)O[C@H](O[C@@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)[C@@H]1OC(CCCCCCCCCCCCCCC)=O)([C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCCCCC)=O

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
Pubmed ID: 21285232

Other Databases

PubChem CID
52929843

Calculated Physicochemical Properties

Heavy Atoms 66
Rings 2
Aromatic Rings 0
Rotatable Bonds 43
Van der Waals Molecular Volume 1009.73
Topological Polar Surface Area 205.81
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 13
logP 13.32
Molar Refractivity 264.50

Admin

Created at
-
Updated at
8th Nov 2021