Structure Database (LMSD)
Common Name
PAT16(24:1(2E)(2Me,4Me[S],6Me[S])/24:0(2Me[R],3OH[R],4Me[S],6Me[S])/24:0(2Me[R],3OH[R],4Me[S],6Me[S])/24:0(2Me[R],3OH[R],4Me[S],6Me[S]))
Systematic Name
2-O-hexadecanoyl-3-O-(2,4S,6S-trimethyl-2E-tetracosenoyl)-6-O-(2R,4S,6S-trimethyl-3R-hydroxy-tetracosanoyl)-2'-O-(2R,4S,6S-trimethyl-3R-hydroxy-tetracosanoyl)-4'-O-(2R,4S,6S-trimethyl-3R-hydroxy-tetracosanoyl)-α,α-trehalose
Synonyms
LM ID
LMSL03000271
Formula
Exact Mass
Calculate m/z
2195.922235
Status
Active (generated by computational methods)
No other lipid differing only in stereochemistry/bond geometry found
3D model of PAT16(24:1(2E)(2Me,4Me[S],6Me[S])/24:0(2Me[R],3OH[R],4Me[S],6Me[S])/24:0(2Me[R],3OH[R],4Me[S],6Me[S])/24:0(2Me[R],3OH[R],4Me[S],6Me[S]))
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
String Representations
InChiKey (Click to copy)
SSZKLZFMYBJELL-FKOILHIVSA-N
InChi (Click to copy)
InChI=1S/C136H258O19/c1-18-23-28-33-38-43-48-53-57-61-66-70-75-80-85-90-95-107(6)100-111(10)104-115(14)131(144)153-128-125(142)120(106-148-132(145)116(15)122(139)112(11)101-108(7)96-91-86-81-76-71-67-62-58-54-49-44-39-34-29-24-19-2)150-136(130(128)151-121(138)99-94-89-84-79-74-65-52-47-42-37-32-27-22-5)155-135-129(154-134(147)118(17)124(141)114(13)103-110(9)98-93-88-83-78-73-69-64-60-56-51-46-41-36-31-26-21-4)126(143)127(119(105-137)149-135)152-133(146)117(16)123(140)113(12)102-109(8)97-92-87-82-77-72-68-63-59-55-50-45-40-35-30-25-20-3/h104,107-114,116-120,122-130,135-137,139-143H,18-103,105-106H2,1-17H3/b115-104+/t107-,108-,109-,110-,111-,112-,113-,114-,116+,117+,118+,119+,120+,122+,123+,124+,125+,126-,127+,128-,129+,130+,135+,136+/m0/s1
SMILES (Click to copy)
CCCCCCCCCCCCCCCCCC[C@H](C)C[C@H](C)/C=C(\C)/C(=O)O[C@H]1[C@@H]([C@@H](COC(=O)[C@H](C)[C@@H]([C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCCCC)O)O[C@@H]([C@@H]1OC(=O)CCCCCCCCCCCCCCC)O[C@@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)OC(=O)[C@H](C)[C@@H]([C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCCCC)O)O)OC(=O)[C@H](C)[C@@H]([C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCCCC)O)O
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Mycobacterium tuberculosis
(#1773)
Actinomycetia
(#1760)
Asymmetric Total Synthesis and Structural Revision of DAT2, an Antigenic Glycolipid from Mycobacterium tuberculosis.,
Angew Chem Int Ed Engl, 2024
Angew Chem Int Ed Engl, 2024
Pubmed ID:
38456226
Mycobacterium
(#1763)
Actinomycetia
(#1760)
Mycobacterial polyacyltrehalose generated by computational means
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
155
Rings
2
Aromatic Rings
0
Rotatable Bonds
115
Van der Waals Molecular Volume
2487.81
Topological Polar Surface Area
284.71
Hydrogen Bond Donors
6
Hydrogen Bond Acceptors
19
logP
41.32
Molar Refractivity
653.63
Admin
Created at
-
Updated at
2nd May 2024