Structure Database (LMSD)
Common Name
PAT16(24:0(2Me[R],3OH[R],4Me[S],6Me[S])/26:1(2E)(2Me,4Me[S],6Me[S])/22:1(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-(2,4S,6S-trimethyl-2E-hexacosenoyl)-2'-O-(2,4S,6S-trimethyl-2E-docosenoyl)-4'-O-(2R,4S,6S-trimethyl-3R-hydroxy-tetracosanoyl)-α,α-trehalose
Synonyms
LM ID
LMSL03000601
Formula
Exact Mass
Calculate m/z
2177.91167
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])/26:1(2E)(2Me,4Me[S],6Me[S])/22:1(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)
SQNCFLYBHHCXEX-HOUOKMSXSA-N
InChi (Click to copy)
InChI=1S/C136H256O18/c1-18-23-28-33-38-43-48-53-57-60-61-64-67-71-76-80-85-90-95-108(6)100-112(10)104-116(14)131(143)147-107-121-125(141)128(152-134(146)119(17)124(140)115(13)103-111(9)98-93-88-83-78-73-69-63-59-55-50-45-40-35-30-25-20-3)130(150-122(138)99-94-89-84-79-74-65-52-47-42-37-32-27-22-5)136(149-121)154-135-129(153-132(144)117(15)105-113(11)101-109(7)96-91-86-81-75-70-66-56-51-46-41-36-31-26-21-4)126(142)127(120(106-137)148-135)151-133(145)118(16)123(139)114(12)102-110(8)97-92-87-82-77-72-68-62-58-54-49-44-39-34-29-24-19-2/h104-105,108-115,118-121,123-130,135-137,139-142H,18-103,106-107H2,1-17H3/b116-104+,117-105+/t108-,109-,110-,111-,112-,113-,114-,115-,118+,119+,120+,121+,123+,124+,125+,126-,127+,128-,129+,130+,135+,136+/m0/s1
SMILES (Click to copy)
CCCCCCCCCCCCCCCCCCCC[C@H](C)C[C@H](C)/C=C(\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@H](C)[C@@H]([C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCCCC)O)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
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
154
Rings
2
Aromatic Rings
0
Rotatable Bonds
114
Van der Waals Molecular Volume
2476.38
Topological Polar Surface Area
264.48
Hydrogen Bond Donors
5
Hydrogen Bond Acceptors
18
logP
41.99
Molar Refractivity
651.71
Admin
Created at
-
Updated at
2nd May 2024