Structure Database (LMSD)

Common Name
DAT(18:0/23:0(2Me[S],4Me[S]))
Systematic Name
2-O-octadecanoyl-3-O-(2S,4S-dimethyl-tricosanoyl)-α,α-trehalose
Synonyms
LM ID
LMSL03000013
Formula
C55H104O13
Exact Mass
Calculate m/z
972.747695
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)
JDPFRZKAEXULBZ-JBQLPPLGSA-N
InChi (Click to copy)
InChI=1S/C55H104O13/c1-5-7-9-11-13-15-17-19-21-22-24-25-27-29-31-33-35-37-42(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)38-36-34-32-30-28-26-23-20-18-16-14-12-10-8-6-2/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(CCCCCCCCCCCCCCCCC)=O)[C@@H](OC([C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCCCCC)=O)[C@H](O)[C@@H](CO)O1

Other Databases

PubChem CID
52929850

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

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Created at
-
Updated at
8th Nov 2021