Structure Database (LMSD)
Common Name
PAT16(26:1(2E)(2Me,4Me[S],6Me[S])/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]))
Systematic Name
2-O-hexadecanoyl-3-O-(2,4S,6S-trimethyl-2E-hexacosenoyl)-6-O-(2,4S,6S-trimethyl-2E-tetracosenoyl)-2'-O-(2R,4S,6S-trimethyl-3R-hydroxy-tetracosanoyl)-4'-O-(2R,4S,6S-trimethyl-3R-hydroxy-tetracosanoyl)-α,α-trehalose
Synonyms
LM ID
LMSL03000446
Formula
Exact Mass
Calculate m/z
2205.94297
Status
Active (generated by computational methods)
No other lipid differing only in stereochemistry/bond geometry found
3D model of PAT16(26:1(2E)(2Me,4Me[S],6Me[S])/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]))
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)
LCTCARJGHUWCRS-YFOJIUSYSA-N
InChi (Click to copy)
InChI=1S/C138H260O18/c1-18-23-28-33-38-43-48-53-57-61-62-66-69-73-78-83-88-93-98-111(7)103-115(11)107-119(15)134(146)154-130-127(143)123(109-149-133(145)118(14)106-114(10)102-110(6)97-92-87-82-77-72-68-63-58-54-49-44-39-34-29-24-19-2)151-138(132(130)152-124(140)101-96-91-86-81-76-67-52-47-42-37-32-27-22-5)156-137-131(155-136(148)121(17)126(142)117(13)105-113(9)100-95-90-85-80-75-71-65-60-56-51-46-41-36-31-26-21-4)128(144)129(122(108-139)150-137)153-135(147)120(16)125(141)116(12)104-112(8)99-94-89-84-79-74-70-64-59-55-50-45-40-35-30-25-20-3/h106-107,110-117,120-123,125-132,137-139,141-144H,18-105,108-109H2,1-17H3/b118-106+,119-107+/t110-,111-,112-,113-,114-,115-,116-,117-,120+,121+,122+,123+,125+,126+,127+,128-,129+,130-,131+,132+,137+,138+/m0/s1
SMILES (Click to copy)
CCCCCCCCCCCCCCCCCCCC[C@H](C)C[C@H](C)/C=C(\C)/C(=O)O[C@H]1[C@@H]([C@@H](COC(=O)/C(=C/[C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCCCC)/C)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
156
Rings
2
Aromatic Rings
0
Rotatable Bonds
116
Van der Waals Molecular Volume
2510.98
Topological Polar Surface Area
264.48
Hydrogen Bond Donors
5
Hydrogen Bond Acceptors
18
logP
42.77
Molar Refractivity
660.94
Admin
Created at
-
Updated at
2nd May 2024