LIPID MAPS

Structure Database (LMSD)

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Common Name

PAT16(24:0(2Me[R],3OH[R],4Me[S],6Me[S])/24:0(2Me[R],3OH[R],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-(2R,4S,6S-trimethyl-3R-hydroxy-tetracosanoyl)-6-O-(2R,4S,6S-trimethyl-3R-hydroxy-tetracosanoyl)-2'-O-(2R,4S,6S-trimethyl-3R-hydroxy-tetracosanoyl)-4'-O-(2,4S,6S-trimethyl-2E-pentacosenoyl)-α,α-trehalose

Synonyms

LM ID

LMSL03000644

Formula

C₁₃₇H₂₆₀O₁₉

Exact Mass

Calculate m/z

2209.937885

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)

CBBZHECLKNBTOW-ULSZYBPOSA-N

InChi (Click to copy)

InChI=1S/C137H260O19/c1-18-23-28-33-38-43-48-53-57-61-65-67-71-76-81-86-91-96-108(6)101-112(10)105-116(14)132(145)153-128-120(106-138)150-136(130(127(128)144)155-135(148)119(17)125(142)115(13)104-111(9)99-94-89-84-79-74-70-64-60-56-51-46-41-36-31-26-21-4)156-137-131(152-122(139)100-95-90-85-80-75-66-52-47-42-37-32-27-22-5)129(154-134(147)118(16)124(141)114(12)103-110(8)98-93-88-83-78-73-69-63-59-55-50-45-40-35-30-25-20-3)126(143)121(151-137)107-149-133(146)117(15)123(140)113(11)102-109(7)97-92-87-82-77-72-68-62-58-54-49-44-39-34-29-24-19-2/h105,108-115,117-121,123-131,136-138,140-144H,18-104,106-107H2,1-17H3/b116-105+/t108-,109-,110-,111-,112-,113-,114-,115-,117+,118+,119+,120+,121+,123+,124+,125+,126+,127-,128+,129-,130+,131+,136+,137+/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@H](C)[C@@H]([C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCCCC)O)O1)O)OC(=O)[C@H](C)[C@@H]([C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCCCC)O)OC(=O)CCCCCCCCCCCCCCC