Structure Database (LMSD)

OH O O O O O OH O HO O OH O O O O O O
Common Name
PAT18(24:1(2E)(2Me,4Me[S],6Me[S])/24:1(2E)(2Me,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-octadecanoyl-3-O-(2,4S,6S-trimethyl-2E-tetracosenoyl)-6-O-(2,4S,6S-trimethyl-2E-tetracosenoyl)-2'-O-(2,4S,6S-trimethyl-2E-pentacosenoyl)-4'-O-(2R,4S,6S-trimethyl-3R-hydroxy-tetracosanoyl)-α,α-trehalose
Synonyms
LM ID
LMSL03000811
Formula
C139H260O17
Exact Mass
Calculate m/z
2201.948055
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)
YTXYVENMQAJIHD-YGOXQPMLSA-N
InChi (Click to copy)
InChI=1S/C139H260O17/c1-18-23-28-33-38-43-48-53-58-62-67-70-75-80-85-90-95-100-114(8)105-118(12)109-122(16)136(147)155-132-129(144)130(153-137(148)123(17)127(142)119(13)106-115(9)101-96-91-86-81-76-71-66-61-56-51-46-41-36-31-26-21-4)124(110-140)150-138(132)156-139-133(152-126(141)102-97-92-87-82-77-72-63-57-52-47-42-37-32-27-22-5)131(154-135(146)121(15)108-117(11)104-113(7)99-94-89-84-79-74-69-65-60-55-50-45-40-35-30-25-20-3)128(143)125(151-139)111-149-134(145)120(14)107-116(10)103-112(6)98-93-88-83-78-73-68-64-59-54-49-44-39-34-29-24-19-2/h107-109,112-119,123-125,127-133,138-140,142-144H,18-106,110-111H2,1-17H3/b120-107+,121-108+,122-109+/t112-,113-,114-,115-,116-,117-,118-,119-,123+,124+,125+,127+,128+,129-,130+,131-,132+,133+,138+,139+/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(=C/[C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCCCC)/C)O1)O)OC(=O)/C(=C/[C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCCCC)/C)OC(=O)CCCCCCCCCCCCCCCCC)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
Pubmed ID: 38456226
Mycobacterium (#1763)
Actinomycetia (#1760)
Mycobacterial polyacyltrehalose generated by computational means

Other Databases

PubChem CID
52930648

Calculated Physicochemical Properties

Heavy Atoms 156
Rings 2
Aromatic Rings 0
Rotatable Bonds 116
Van der Waals Molecular Volume 2516.85
Topological Polar Surface Area 244.25
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 17
logP 43.82
Molar Refractivity 663.63

Admin

Created at
-
Updated at
2nd May 2024