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])/25:1(2E)(2Me,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-(2,4S,6S-trimethyl-2E-pentacosenoyl)-4'-O-(2R,4S,6S-trimethyl-3R-hydroxy-tetracosanoyl)-α,α-trehalose
Synonyms
LM ID
LMSL03000636
Formula
Exact Mass
Calculate m/z
2209.937885
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])/25:1(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)
FTXFEJHGAFRKKS-ULSZYBPOSA-N
InChi (Click to copy)
InChI=1S/C137H260O19/c1-18-23-28-33-38-43-48-53-57-61-65-67-71-76-81-86-91-96-108(6)101-112(10)105-116(14)132(145)155-130-127(144)128(153-134(147)118(16)124(141)114(12)103-110(8)98-93-88-83-78-73-69-63-59-55-50-45-40-35-30-25-20-3)120(106-138)150-136(130)156-137-131(152-122(139)100-95-90-85-80-75-66-52-47-42-37-32-27-22-5)129(154-135(148)119(17)125(142)115(13)104-111(9)99-94-89-84-79-74-70-64-60-56-51-46-41-36-31-26-21-4)126(143)121(151-137)107-149-133(146)117(15)123(140)113(11)102-109(7)97-92-87-82-77-72-68-62-58-54-49-44-39-34-29-24-19-2/h105,108-115,117-121,123-131,136-138,140-144H,18-104,106-107H2,1-17H3/b116-105+/t108-,109-,110-,111-,112-,113-,114-,115-,117+,118+,119+,120+,121+,123+,124+,125+,126+,127-,128+,129-,130+,131+,136+,137+/m0/s1
SMILES (Click to copy)
CCCCCCCCCCCCCCCCCCC[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@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
2505.11
Topological Polar Surface Area
284.71
Hydrogen Bond Donors
6
Hydrogen Bond Acceptors
19
logP
41.71
Molar Refractivity
658.25
Admin
Created at
-
Updated at
2nd May 2024