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])/22:1(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-docosenoyl)-4'-O-(2,4S,6S-trimethyl-2E-docosenoyl)-α,α-trehalose
Synonyms
LM ID
LMSL03000622
Formula
Exact Mass
Calculate m/z
2121.84907
Status
Active (generated by computational methods)
3D model of PAT16(24:0(2Me[R],3OH[R],4Me[S],6Me[S])/24:0(2Me[R],3OH[R],4Me[S],6Me[S])/22:1(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)
QIAVBARYRUJUFU-WXXOWUIBSA-N
InChi (Click to copy)
InChI=1S/C132H248O18/c1-18-23-28-33-38-43-48-53-57-59-64-68-73-78-83-88-93-106(8)98-110(12)119(135)114(16)129(141)143-103-117-121(137)124(148-130(142)115(17)120(136)111(13)99-107(9)94-89-84-79-74-69-65-60-58-54-49-44-39-34-29-24-19-2)126(146-118(134)95-90-85-80-75-70-61-52-47-42-37-32-27-22-5)132(145-117)150-131-125(149-128(140)113(15)101-109(11)97-105(7)92-87-82-77-72-67-63-56-51-46-41-36-31-26-21-4)122(138)123(116(102-133)144-131)147-127(139)112(14)100-108(10)96-104(6)91-86-81-76-71-66-62-55-50-45-40-35-30-25-20-3/h100-101,104-111,114-117,119-126,131-133,135-138H,18-99,102-103H2,1-17H3/b112-100+,113-101+/t104-,105-,106-,107-,108-,109-,110-,111-,114+,115+,116+,117+,119+,120+,121+,122-,123+,124-,125+,126+,131+,132+/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(=C/[C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCC)/C)O)OC(=O)/C(=C/[C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCC)/C)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
150
Rings
2
Aromatic Rings
0
Rotatable Bonds
110
Van der Waals Molecular Volume
2407.18
Topological Polar Surface Area
264.48
Hydrogen Bond Donors
5
Hydrogen Bond Acceptors
18
logP
40.43
Molar Refractivity
633.24
Admin
Created at
-
Updated at
2nd May 2024