Structure Database (LMSD)
Common Name
PAT16(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])/24:0(2Me[R],3OH[R],4Me[S],6Me[S]))
Systematic Name
2-O-hexadecanoyl-3-O-(2R,4S,6S-trimethyl-3R-hydroxy-tetracosanoyl)-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
LMSL03000646
Formula
Exact Mass
Calculate m/z
2213.9328
Status
Active (generated by computational methods)
No other lipid differing only in stereochemistry/bond geometry found
3D model of PAT16(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])/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)
CPFGZJGBPPXVQQ-YQTRWHIQSA-N
InChi (Click to copy)
InChI=1S/C136H260O20/c1-18-23-28-33-38-43-48-53-57-61-66-70-75-80-85-90-95-106(6)100-110(10)121(139)114(14)131(145)149-105-119-125(143)128(154-133(147)116(16)123(141)112(12)102-108(8)97-92-87-82-77-72-68-63-59-55-50-45-40-35-30-25-20-3)130(152-120(138)99-94-89-84-79-74-65-52-47-42-37-32-27-22-5)136(151-119)156-135-129(155-134(148)117(17)124(142)113(13)103-109(9)98-93-88-83-78-73-69-64-60-56-51-46-41-36-31-26-21-4)126(144)127(118(104-137)150-135)153-132(146)115(15)122(140)111(11)101-107(7)96-91-86-81-76-71-67-62-58-54-49-44-39-34-29-24-19-2/h106-119,121-130,135-137,139-144H,18-105H2,1-17H3/t106-,107-,108-,109-,110-,111-,112-,113-,114+,115+,116+,117+,118+,119+,121+,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@H]([C@@H](C)C(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)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)OC(=O)CCCCCCCCCCCCCCC)OC(=O)[C@H](C)[C@@H]([C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCCCC)O)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
156
Rings
2
Aromatic Rings
0
Rotatable Bonds
116
Van der Waals Molecular Volume
2499.24
Topological Polar Surface Area
304.94
Hydrogen Bond Donors
7
Hydrogen Bond Acceptors
20
logP
40.66
Molar Refractivity
655.56
Admin
Created at
-
Updated at
2nd May 2024