Structure Database (LMSD)

Common Name
DAT(18:0/21:0(2Me[S],3OH[S],4Me[S],6Me[S]))
Systematic Name
2-O-octadecanoyl-3-O-(2S,4S,6S-trimethyl-3S-hydroxy-henicosanoyl)-α,α-trehalose
Synonyms
LM ID
LMSL03000008
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
974.72696
Formula


Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

String Representations

InChiKey (Click to copy)
BDXZHTBHEAIBKP-LXVCWQEPSA-N
InChi (Click to copy)
InChI=1S/C54H102O14/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-44(57)66-51-50(47(60)43(38-56)65-54(51)68-53-49(62)48(61)46(59)42(37-55)64-53)67-52(63)41(5)45(58)40(4)36-39(3)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h39-43,45-51,53-56,58-62H,6-38H2,1-5H3/t39-,40-,41-,42+,43+,45-,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@@H](O)[C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCC)=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

Calculated Physicochemical Properties

Heavy Atoms 68
Rings 2
Aromatic Rings 0
Rotatable Bonds 43
Van der Waals Molecular Volume 1035.82
Topological Polar Surface Area 226.04
Hydrogen Bond Donors 7
Hydrogen Bond Acceptors 14
logP 12.83
Molar Refractivity 270.95

Admin

Created at
-
Updated at
8th Nov 2021