LIPID MAPS

Structure Database (LMSD)

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Common Name

PAT18(24:0(2Me[R],3OH[R],4Me[S],6Me[S])/24:1(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-octadecanoyl-3-O-(2R,4S,6S-trimethyl-3R-hydroxy-tetracosanoyl)-6-O-(2,4S,6S-trimethyl-2E-tetracosenoyl)-2'-O-(2,4S,6S-trimethyl-2E-docosenoyl)-4'-O-(2R,4S,6S-trimethyl-3R-hydroxy-tetracosanoyl)-α,α-trehalose

Synonyms

LM ID

LMSL03001176

Formula

C₁₃₆H₂₅₆O₁₈

Exact Mass

Calculate m/z

2177.91167

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)

LBKURQBFIRYTRP-HOUOKMSXSA-N

InChi (Click to copy)

InChI=1S/C136H256O18/c1-18-23-28-33-38-43-48-53-58-62-66-71-76-80-85-90-95-108(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)98-93-88-83-78-73-68-64-60-55-50-45-40-35-30-25-20-3)130(150-122(138)99-94-89-84-79-74-69-61-56-51-46-41-36-31-26-21-4)136(149-121)154-135-129(153-132(144)117(15)105-113(11)101-109(7)96-91-86-81-75-70-65-57-52-47-42-37-32-27-22-5)126(142)127(120(106-137)148-135)151-133(145)118(16)123(139)114(12)102-110(8)97-92-87-82-77-72-67-63-59-54-49-44-39-34-29-24-19-2/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)

CCCCCCCCCCCCCCCCCC[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)CCCCCCCCCCCCCCCCC)OC(=O)[C@H](C)[C@@H]([C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCCCC)O)O