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])/24:0(2Me[R],3OH[R],4Me[S],6Me[S])/26:1(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-(2R,4S,6S-trimethyl-3R-hydroxy-tetracosanoyl)-4'-O-(2,4S,6S-trimethyl-2E-hexacosenoyl)-α,α-trehalose
Synonyms
LM ID
LMSL03000645
Formula
Exact Mass
Calculate m/z
2223.953535
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])/24:0(2Me[R],3OH[R],4Me[S],6Me[S])/26:1(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)
XIFNCENMFLYRHO-HZWPHJKESA-N
InChi (Click to copy)
InChI=1S/C138H262O19/c1-18-23-28-33-38-43-48-53-57-61-62-66-68-72-77-82-87-92-97-109(6)102-113(10)106-117(14)133(146)154-129-121(107-139)151-137(131(128(129)145)156-136(149)120(17)126(143)116(13)105-112(9)100-95-90-85-80-75-71-65-60-56-51-46-41-36-31-26-21-4)157-138-132(153-123(140)101-96-91-86-81-76-67-52-47-42-37-32-27-22-5)130(155-135(148)119(16)125(142)115(12)104-111(8)99-94-89-84-79-74-70-64-59-55-50-45-40-35-30-25-20-3)127(144)122(152-138)108-150-134(147)118(15)124(141)114(11)103-110(7)98-93-88-83-78-73-69-63-58-54-49-44-39-34-29-24-19-2/h106,109-116,118-122,124-132,137-139,141-145H,18-105,107-108H2,1-17H3/b117-106+/t109-,110-,111-,112-,113-,114-,115-,116-,118+,119+,120+,121+,122+,124+,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](CO)O[C@@H]([C@@H]([C@H]1O)OC(=O)[C@H](C)[C@@H]([C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCCCC)O)O[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
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
157
Rings
2
Aromatic Rings
0
Rotatable Bonds
117
Van der Waals Molecular Volume
2522.41
Topological Polar Surface Area
284.71
Hydrogen Bond Donors
6
Hydrogen Bond Acceptors
19
logP
42.10
Molar Refractivity
662.87
Admin
Created at
-
Updated at
2nd May 2024