Structure Database (LMSD)
Common Name
PAT18(22:1(2E)(2Me,4Me[S],6Me[S])/24:0(2Me[R],3OH[R],4Me[S],6Me[S])/22:1(2E)(2Me,4Me[S],6Me[S])/24:0(2Me[R],3OH[R],4Me[S],6Me[S]))
Systematic Name
2-octadecanoyl-3-O-(2,4S,6S-trimethyl-2E-docosenoyl)-6-O-(2R,4S,6S-trimethyl-3R-hydroxy-tetracosanoyl)-2'-O-(2,4S,6S-trimethyl-2E-docosenoyl)-4'-O-(2R,4S,6S-trimethyl-3R-hydroxy-tetracosanoyl)-α,α-trehalose
Synonyms
LM ID
LMSL03000751
Formula
Exact Mass
Calculate m/z
2149.88037
Status
Active (generated by computational methods)
3D model of PAT18(22:1(2E)(2Me,4Me[S],6Me[S])/24:0(2Me[R],3OH[R],4Me[S],6Me[S])/22:1(2E)(2Me,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)
RICOKQOYDMFNBI-MOZUYBRYSA-N
InChi (Click to copy)
InChI=1S/C134H252O18/c1-18-23-28-33-38-43-48-53-58-61-65-70-75-80-85-90-95-108(8)100-112(12)121(137)116(16)131(143)145-105-119-123(139)126(150-129(141)114(14)102-110(10)98-106(6)93-88-83-78-73-68-63-56-51-46-41-36-31-26-21-4)128(148-120(136)97-92-87-82-77-72-67-60-55-50-45-40-35-30-25-20-3)134(147-119)152-133-127(151-130(142)115(15)103-111(11)99-107(7)94-89-84-79-74-69-64-57-52-47-42-37-32-27-22-5)124(140)125(118(104-135)146-133)149-132(144)117(17)122(138)113(13)101-109(9)96-91-86-81-76-71-66-62-59-54-49-44-39-34-29-24-19-2/h102-103,106-113,116-119,121-128,133-135,137-140H,18-101,104-105H2,1-17H3/b114-102+,115-103+/t106-,107-,108-,109-,110-,111-,112-,113-,116+,117+,118+,119+,121+,122+,123+,124-,125+,126-,127+,128+,133+,134+/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(=C/[C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCC)/C)OC(=O)CCCCCCCCCCCCCCCCC)OC(=O)/C(=C/[C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCC)/C)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
152
Rings
2
Aromatic Rings
0
Rotatable Bonds
112
Van der Waals Molecular Volume
2441.78
Topological Polar Surface Area
264.48
Hydrogen Bond Donors
5
Hydrogen Bond Acceptors
18
logP
41.21
Molar Refractivity
642.48
Admin
Created at
-
Updated at
2nd May 2024