LIPID MAPS

Structure Database (LMSD)

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Common Name

PAT16(25:1(2E)(2Me,4Me[S],6Me[S])/24:0(2Me[R],3OH[R],4Me[S],6Me[S])/22:1(2E)(2Me,4Me[S],6Me[S])/24:1(2E)(2Me,4Me[S],6Me[S]))

Systematic Name

2-O-hexadecanoyl-3-O-(2,4S,6S-trimethyl-2E-pentacosenoyl)-6-O-(2R,4S,6S-trimethyl-3R-hydroxy-tetracosanoyl)-2'-O-(2,4S,6S-trimethyl-2E-docosenoyl)-4'-O-(2,4S,6S-trimethyl-2E-tetracosenoyl)-α,α-trehalose

Synonyms

LM ID

LMSL03000373

Formula

C₁₃₅H₂₅₂O₁₇

Exact Mass

Calculate m/z

2145.885455

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)

XWTOSTFDAIVZPH-LWLOADPGSA-N

InChi (Click to copy)

InChI=1S/C135H252O17/c1-18-23-28-33-38-43-48-53-57-60-63-67-71-76-81-85-90-95-109(7)100-113(11)104-117(15)131(142)150-127-124(139)121(107-145-133(144)119(17)123(138)115(13)102-111(9)97-92-87-82-77-72-68-62-59-55-50-45-40-35-30-25-20-3)147-135(129(127)148-122(137)98-93-88-83-78-73-64-52-47-42-37-32-27-22-5)152-134-128(151-132(143)118(16)105-114(12)101-110(8)96-91-86-79-74-69-65-56-51-46-41-36-31-26-21-4)125(140)126(120(106-136)146-134)149-130(141)116(14)103-112(10)99-108(6)94-89-84-80-75-70-66-61-58-54-49-44-39-34-29-24-19-2/h103-105,108-115,119-121,123-129,134-136,138-140H,18-102,106-107H2,1-17H3/b116-103+,117-104+,118-105+/t108-,109-,110-,111-,112-,113-,114-,115-,119+,120+,121+,123+,124+,125-,126+,127-,128+,129+,134+,135+/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](COC(=O)[C@H](C)[C@@H]([C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCCCC)O)O[C@@H]([C@@H]1OC(=O)CCCCCCCCCCCCCCC)O[C@@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)OC(=O)/C(=C/[C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCCCC)/C)O)OC(=O)/C(=C/[C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCC)/C)O