Structure Database (LMSD)

Common Name
DAT(16:0/22:0(2Me[S],4Me[S]))
Systematic Name
2-O-hexadecanoyl-3-O-(2S,4S-dimethyl-docosanoyl)-α,α-trehalose
Synonyms
LM ID
LMSL03000005
Formula
C52H98O13
Exact Mass
Calculate m/z
930.700745
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)
OFWIHEITVSWUIE-QEXXVBJESA-N
InChi (Click to copy)
InChI=1S/C52H98O13/c1-5-7-9-11-13-15-17-19-20-21-23-24-26-28-30-32-34-39(3)36-40(4)50(60)64-48-45(57)42(38-54)62-52(65-51-47(59)46(58)44(56)41(37-53)61-51)49(48)63-43(55)35-33-31-29-27-25-22-18-16-14-12-10-8-6-2/h39-42,44-49,51-54,56-59H,5-38H2,1-4H3/t39-,40-,41+,42+,44+,45+,46-,47+,48-,49+,51+,52+/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)CCCCCCCCCCCCCCCCCC)=O

Other Databases

PubChem CID
52929842

Calculated Physicochemical Properties

Heavy Atoms 65
Rings 2
Aromatic Rings 0
Rotatable Bonds 42
Van der Waals Molecular Volume 992.43
Topological Polar Surface Area 205.81
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 13
logP 12.93
Molar Refractivity 259.89

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Created at
-
Updated at
8th Nov 2021