LIPID MAPS

Structure Database (LMSD)

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Common Name

PAT18(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])/25:1(2E)(2Me,4Me[S],6Me[S]))

Systematic Name

2-octadecanoyl-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-pentacosenoyl)-α,α-trehalose

Synonyms

LM ID

LMSL03001269

Formula

C₁₃₉H₂₆₄O₁₉

Exact Mass

Calculate m/z

2237.969185

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

Classification

References

Taxonomy Information

Curated from

NCBI taxonomy class

Reference

Mycobacterium (#1763)

Actinomycetes (#1760)

Mycobacterial polyacyltrehalose generated by computational means

Mycobacterium tuberculosis (#1773)

Actinomycetes (#1760)

Asymmetric Total Synthesis and Structural Revision of DAT₂, an Antigenic Glycolipid from Mycobacterium tuberculosis.,
Angew Chem Int Ed Engl, 2024

Pubmed ID: 38456226

String Representations

InChiKey (Click to copy)

IHLUQSFQDNDWEX-OXROVXQBSA-N

InChi (Click to copy)

InChI=1S/C139H264O19/c1-18-23-28-33-38-43-48-53-58-62-67-68-73-78-83-88-93-98-110(6)103-114(10)107-118(14)134(147)155-130-122(108-140)152-138(132(129(130)146)157-137(150)121(17)127(144)117(13)106-113(9)101-96-91-86-81-76-71-66-61-56-51-46-41-36-31-26-21-4)158-139-133(154-124(141)102-97-92-87-82-77-72-63-57-52-47-42-37-32-27-22-5)131(156-136(149)120(16)126(143)116(12)105-112(8)100-95-90-85-80-75-70-65-60-55-50-45-40-35-30-25-20-3)128(145)123(153-139)109-151-135(148)119(15)125(142)115(11)104-111(7)99-94-89-84-79-74-69-64-59-54-49-44-39-34-29-24-19-2/h107,110-117,119-123,125-133,138-140,142-146H,18-106,108-109H2,1-17H3/b118-107+/t110-,111-,112-,113-,114-,115-,116-,117-,119+,120+,121+,122+,123+,125+,126+,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](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)CCCCCCCCCCCCCCCCC