LIPID MAPS

Structure Database (LMSD)

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Common Name

PAT16(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])/24:1(2E)(2Me,4Me[S],6Me[S]))

Systematic Name

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

Synonyms

LM ID

LMSL03000168

Formula

C₁₃₄H₂₅₀O₁₇

Exact Mass

Calculate m/z

2131.869805

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)

KXZWEGKFTJDHKR-KHGCYTOOSA-N

InChi (Click to copy)

InChI=1S/C134H250O17/c1-18-23-28-33-38-43-48-53-57-60-65-69-74-79-84-89-94-108(7)99-112(11)103-116(15)130(141)148-125-119(105-135)145-133(127(124(125)139)150-132(143)118(17)122(137)114(13)101-110(9)96-91-86-81-76-71-67-62-59-55-50-45-40-35-30-25-20-3)151-134-128(147-121(136)97-92-87-82-77-72-63-52-47-42-37-32-27-22-5)126(149-131(142)117(16)104-113(12)100-109(8)95-90-85-80-75-70-66-61-58-54-49-44-39-34-29-24-19-2)123(138)120(146-134)106-144-129(140)115(14)102-111(10)98-107(6)93-88-83-78-73-68-64-56-51-46-41-36-31-26-21-4/h102-104,107-114,118-120,122-128,133-135,137-139H,18-101,105-106H2,1-17H3/b115-102+,116-103+,117-104+/t107-,108-,109-,110-,111-,112-,113-,114-,118+,119+,120+,122+,123+,124-,125+,126-,127+,128+,133+,134+/m0/s1

SMILES (Click to copy)

CCCCCCCCCCCCCCCCCC[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)CCCCCCCCCCCCCCCC)/C)O1)O)OC(=O)/C(=C/[C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCCCC)/C)OC(=O)CCCCCCCCCCCCCCC