Structure Database (LMSD)

OH OH O O O O O OH O HO O OH O O O O O O
Common Name
PAT18(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])/26:1(2E)(2Me,4Me[S],6Me[S]))
Systematic Name
2-octadecanoyl-3-O-(2R,4S,6S-trimethyl-3R-hydroxy-tetracosanoyl)-6-O-(2,4S,6S-trimethyl-2E-pentacosenoyl)-2'-O-(2R,4S,6S-trimethyl-3R-hydroxy-tetracosanoyl)-4'-O-(2,4S,6S-trimethyl-2E-hexacosenoyl)-α,α-trehalose
Synonyms
LM ID
LMSL03001220
Formula
C141H266O18
Exact Mass
Calculate m/z
2247.98992
Status
Active (generated by computational methods)
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Saccharolipids [SL]
Acyltrehaloses [SL03]

String Representations

InChiKey (Click to copy)
UBRXVSDLTXZZJV-PLTFPVFVSA-N
InChi (Click to copy)
InChI=1S/C141H266O18/c1-18-23-28-33-38-43-48-53-58-62-64-69-71-76-81-86-91-96-101-114(7)106-118(11)110-122(15)137(149)156-132-125(111-142)153-140(134(131(132)147)158-139(151)124(17)129(145)120(13)108-116(9)103-98-93-88-83-78-73-67-61-56-51-46-41-36-31-26-21-4)159-141-135(155-127(143)104-99-94-89-84-79-74-65-57-52-47-42-37-32-27-22-5)133(157-138(150)123(16)128(144)119(12)107-115(8)102-97-92-87-82-77-72-66-60-55-50-45-40-35-30-25-20-3)130(146)126(154-141)112-152-136(148)121(14)109-117(10)105-113(6)100-95-90-85-80-75-70-68-63-59-54-49-44-39-34-29-24-19-2/h109-110,113-120,123-126,128-135,140-142,144-147H,18-108,111-112H2,1-17H3/b121-109+,122-110+/t113-,114-,115-,116-,117-,118-,119-,120-,123+,124+,125+,126+,128+,129+,130+,131-,132+,133-,134+,135+,140+,141+/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(=C/[C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCCCCC)/C)O1)O)OC(=O)[C@H](C)[C@@H]([C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCCCC)O)OC(=O)CCCCCCCCCCCCCCCCC

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
Pubmed ID: 38456226
Mycobacterium (#1763)
Actinomycetia (#1760)
Mycobacterial polyacyltrehalose generated by computational means

Other Databases

PubChem CID
52931057

Calculated Physicochemical Properties

Heavy Atoms 159
Rings 2
Aromatic Rings 0
Rotatable Bonds 119
Van der Waals Molecular Volume 2562.88
Topological Polar Surface Area 264.48
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 18
logP 43.94
Molar Refractivity 674.79

Admin

Created at
-
Updated at
2nd May 2024