LIPID MAPS

Structure Database (LMSD)

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Common Name

PAT18(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])/24:0(2Me[R],3OH[R],4Me[S],6Me[S]))

Systematic Name

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

Synonyms

LM ID

LMSL03000761

Formula

C₁₃₇H₂₅₈O₁₈

Exact Mass

Calculate m/z

2191.92732

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)

XKIWKRJVJKBEKU-OYWSWBAGSA-N

InChi (Click to copy)

InChI=1S/C137H258O18/c1-18-23-28-33-38-43-48-53-58-61-65-67-72-77-82-87-92-97-110(7)102-114(11)106-118(15)133(145)154-130-127(143)128(152-135(147)120(17)125(141)116(13)104-112(9)99-94-89-84-79-74-69-64-60-55-50-45-40-35-30-25-20-3)121(107-138)149-136(130)155-137-131(151-123(139)100-95-90-85-80-75-70-62-56-51-46-41-36-31-26-21-4)129(153-132(144)117(14)105-113(10)101-109(6)96-91-86-81-76-71-66-57-52-47-42-37-32-27-22-5)126(142)122(150-137)108-148-134(146)119(16)124(140)115(12)103-111(8)98-93-88-83-78-73-68-63-59-54-49-44-39-34-29-24-19-2/h105-106,109-116,119-122,124-131,136-138,140-143H,18-104,107-108H2,1-17H3/b117-105+,118-106+/t109-,110-,111-,112-,113-,114-,115-,116-,119+,120+,121+,122+,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]([C@@H]([C@@H](CO)O[C@@H]1O[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(=C/[C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCC)/C)OC(=O)CCCCCCCCCCCCCCCCC)OC(=O)[C@H](C)[C@@H]([C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCCCC)O)O