LIPID MAPS

Structure Database (LMSD)

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Common Name

PAT18(24:0(2Me[R],3OH[R],4Me[S],6Me[S])/22:1(2E)(2Me,4Me[S],6Me[S])/24:0(2Me[R],3OH[R],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-docosenoyl)-2'-O-(2R,4S,6S-trimethyl-3R-hydroxy-tetracosanoyl)-4'-O-(2R,4S,6S-trimethyl-3R-hydroxy-tetracosanoyl)-α,α-trehalose

Synonyms

LM ID

LMSL03001171

Formula

C₁₃₆H₂₅₈O₁₉

Exact Mass

Calculate m/z

2195.922235

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)

ORPVRPBAXZBMGC-FKOILHIVSA-N

InChi (Click to copy)

InChI=1S/C136H258O19/c1-18-23-28-33-38-43-48-53-58-62-66-71-76-81-86-91-96-108(7)101-112(11)122(139)116(15)132(145)152-127-119(105-137)149-135(129(126(127)143)154-134(147)118(17)124(141)114(13)103-110(9)98-93-88-83-78-73-68-64-60-55-50-45-40-35-30-25-20-3)155-136-130(151-121(138)99-94-89-84-79-74-69-61-56-51-46-41-36-31-26-21-4)128(153-133(146)117(16)123(140)113(12)102-109(8)97-92-87-82-77-72-67-63-59-54-49-44-39-34-29-24-19-2)125(142)120(150-136)106-148-131(144)115(14)104-111(10)100-107(6)95-90-85-80-75-70-65-57-52-47-42-37-32-27-22-5/h104,107-114,116-120,122-130,135-137,139-143H,18-103,105-106H2,1-17H3/b115-104+/t107-,108-,109-,110-,111-,112-,113-,114-,116+,117+,118+,119+,120+,122+,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@H]([C@@H](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@H](C)[C@@H]([C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCCCC)O)OC(=O)CCCCCCCCCCCCCCCCC)O