LIPID MAPS

Structure Database (LMSD)

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Common Name

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

Systematic Name

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

Synonyms

LM ID

LMSL03000294

Formula

C₁₃₆H₂₅₄O₁₇

Exact Mass

Calculate m/z

2159.901105

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)

PPHCMZBQIGRYAT-MVFISTDMSA-N

InChi (Click to copy)

InChI=1S/C136H254O17/c1-18-23-28-33-38-43-48-53-57-60-63-67-71-76-81-86-91-96-110(7)101-114(11)105-118(15)132(143)150-127-121(107-137)147-135(129(126(127)141)152-134(145)120(17)124(139)116(13)103-112(9)98-93-88-83-78-73-69-62-59-55-50-45-40-35-30-25-20-3)153-136-130(149-123(138)99-94-89-84-79-74-65-52-47-42-37-32-27-22-5)128(151-133(144)119(16)106-115(12)102-111(8)97-92-87-82-77-72-68-64-61-58-54-49-44-39-34-29-24-19-2)125(140)122(148-136)108-146-131(142)117(14)104-113(10)100-109(6)95-90-85-80-75-70-66-56-51-46-41-36-31-26-21-4/h104-106,109-116,120-122,124-130,135-137,139-141H,18-103,107-108H2,1-17H3/b117-104+,118-105+,119-106+/t109-,110-,111-,112-,113-,114-,115-,116-,120+,121+,122+,124+,125+,126-,127+,128-,129+,130+,135+,136+/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(=C/[C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCC)/C)O1)O)OC(=O)/C(=C/[C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCCCCC)/C)OC(=O)CCCCCCCCCCCCCCC