Structure Database (LMSD)

Common Name
DAT(18:0/22:0(2Me[S],4Me[S]))
Systematic Name
2-O-octadecanoyl-3-O-(2S,4S-dimethyl-docosanoyl)-α,α-trehalose
Synonyms
LM ID
LMSL03000012
Formula
C54H102O13
Exact Mass
Calculate m/z
958.732045
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)
IEHMINIOZVVJQU-MZENULPESA-N
InChi (Click to copy)
InChI=1S/C54H102O13/c1-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-41(3)38-42(4)52(62)66-50-47(59)44(40-56)64-54(67-53-49(61)48(60)46(58)43(39-55)63-53)51(50)65-45(57)37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-2/h41-44,46-51,53-56,58-61H,5-40H2,1-4H3/t41-,42-,43+,44+,46+,47+,48-,49+,50-,51+,53+,54+/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)CCCCCCCCCCCCCCCCCC)=O)[C@H](O)[C@@H](CO)O1

Other Databases

PubChem CID
52929849

Calculated Physicochemical Properties

Heavy Atoms 67
Rings 2
Aromatic Rings 0
Rotatable Bonds 44
Van der Waals Molecular Volume 1027.03
Topological Polar Surface Area 205.81
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 13
logP 13.71
Molar Refractivity 269.12

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Created at
-
Updated at
8th Nov 2021