Structure Database (LMSD)

Common Name
DAT(18:0/24:0(2Me[S],4Me[S]))
Systematic Name
2-O-octadecanoyl-3-O-(2S,4S-dimethyl-tetracosanoyl)-α,α-trehalose
Synonyms
LM ID
LMSL03000014
Formula
C56H106O13
Exact Mass
Calculate m/z
986.763345
Status
Active (generated by computational methods)
Show lipids differing only in stereochemistry/bond geometry

Classification

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

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

String Representations

InChiKey (Click to copy)
JXSKHWPVJUAJBH-WBPQFDPKSA-N
InChi (Click to copy)
InChI=1S/C56H106O13/c1-5-7-9-11-13-15-17-19-21-22-23-25-26-28-30-32-34-36-38-43(3)40-44(4)54(64)68-52-49(61)46(42-58)66-56(69-55-51(63)50(62)48(60)45(41-57)65-55)53(52)67-47(59)39-37-35-33-31-29-27-24-20-18-16-14-12-10-8-6-2/h43-46,48-53,55-58,60-63H,5-42H2,1-4H3/t43-,44-,45+,46+,48+,49+,50-,51+,52-,53+,55+,56+/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(CCCCCCCCCCCCCCCCC)=O)[C@@H](OC([C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCCCCCC)=O)[C@H](O)[C@@H](CO)O1

Other Databases

PubChem CID
52929851

Calculated Physicochemical Properties

Heavy Atoms 69
Rings 2
Aromatic Rings 0
Rotatable Bonds 46
Van der Waals Molecular Volume 1061.63
Topological Polar Surface Area 205.81
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 13
logP 14.49
Molar Refractivity 278.35

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Created at
-
Updated at
8th Nov 2021