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])/24:1(2E)(2Me,4Me[S],6Me[S])/22:1(2E)(2Me,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-(2,4S,6S-trimethyl-2E-tetracosenoyl)-4'-O-(2,4S,6S-trimethyl-2E-docosenoyl)-α,α-trehalose
Synonyms
LM ID
LMSL03000627
Formula
Exact Mass
Calculate m/z
2149.88037
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])/24:1(2E)(2Me,4Me[S],6Me[S])/22:1(2E)(2Me,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)
XQBHAIHIYIKPAY-MOZUYBRYSA-N
InChi (Click to copy)
InChI=1S/C134H252O18/c1-18-23-28-33-38-43-48-53-57-60-65-69-74-79-84-89-94-107(7)99-111(11)103-115(15)130(142)151-127-124(140)125(149-129(141)114(14)102-110(10)98-106(6)93-88-83-78-73-68-64-56-51-46-41-36-31-26-21-4)118(104-135)146-133(127)152-134-128(148-120(136)97-92-87-82-77-72-63-52-47-42-37-32-27-22-5)126(150-132(144)117(17)122(138)113(13)101-109(9)96-91-86-81-76-71-67-62-59-55-50-45-40-35-30-25-20-3)123(139)119(147-134)105-145-131(143)116(16)121(137)112(12)100-108(8)95-90-85-80-75-70-66-61-58-54-49-44-39-34-29-24-19-2/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=C(\C)/C(=O)O[C@@H]1[C@H]([C@@H]([C@@H](CO)O[C@@H]1O[C@@H]1[C@@H]([C@H]([C@@H]([C@@H](COC(=O)[C@H](C)[C@@H]([C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCCCC)O)O1)O)OC(=O)[C@H](C)[C@@H]([C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCCCC)O)OC(=O)CCCCCCCCCCCCCCC)OC(=O)/C(=C/[C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCC)/C)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