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])/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-(2R,4S,6S-trimethyl-3R-hydroxy-tetracosanoyl)-4'-O-(2,4S,6S-trimethyl-2E-docosenoyl)-α,α-trehalose
Synonyms
LM ID
LMSL03000642
Formula
Exact Mass
Calculate m/z
2167.890935
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])/24:0(2Me[R],3OH[R],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)
NJDZGYBXMARBEX-NTJADVFCSA-N
InChi (Click to copy)
InChI=1S/C134H254O19/c1-18-23-28-33-38-43-48-53-57-60-65-69-74-79-84-89-94-106(7)99-110(11)120(137)114(15)130(143)146-104-118-123(140)126(151-131(144)115(16)121(138)111(12)100-107(8)95-90-85-80-75-70-66-61-58-54-49-44-39-34-29-24-19-2)128(149-119(136)97-92-87-82-77-72-63-52-47-42-37-32-27-22-5)134(148-118)153-133-127(152-132(145)116(17)122(139)112(13)101-108(9)96-91-86-81-76-71-67-62-59-55-50-45-40-35-30-25-20-3)124(141)125(117(103-135)147-133)150-129(142)113(14)102-109(10)98-105(6)93-88-83-78-73-68-64-56-51-46-41-36-31-26-21-4/h102,105-112,114-118,120-128,133-135,137-141H,18-101,103-104H2,1-17H3/b113-102+/t105-,106-,107-,108-,109-,110-,111-,112-,114+,115+,116+,117+,118+,120+,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(=C/[C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCC)/C)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)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
153
Rings
2
Aromatic Rings
0
Rotatable Bonds
113
Van der Waals Molecular Volume
2453.21
Topological Polar Surface Area
284.71
Hydrogen Bond Donors
6
Hydrogen Bond Acceptors
19
logP
40.54
Molar Refractivity
644.40
Admin
Created at
-
Updated at
2nd May 2024