LIPID MAPS

Structure Database (LMSD)

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Common Name

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

Synonyms

LM ID

LMSL03001256

Formula

C₁₃₈H₂₆₂O₁₉

Exact Mass

Calculate m/z

2223.953535

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)

UVMBKSBJSPQLHY-HZWPHJKESA-N

InChi (Click to copy)

InChI=1S/C138H262O19/c1-18-23-28-33-38-43-48-53-58-63-67-72-77-82-87-92-97-109(6)102-113(10)106-117(14)133(146)156-131-128(145)129(154-135(148)119(16)125(142)115(12)104-111(8)99-94-89-84-79-74-69-65-60-55-50-45-40-35-30-25-20-3)121(107-139)151-137(131)157-138-132(153-123(140)101-96-91-86-81-76-71-62-57-52-47-42-37-32-27-22-5)130(155-136(149)120(17)126(143)116(13)105-112(9)100-95-90-85-80-75-70-66-61-56-51-46-41-36-31-26-21-4)127(144)122(152-138)108-150-134(147)118(15)124(141)114(11)103-110(7)98-93-88-83-78-73-68-64-59-54-49-44-39-34-29-24-19-2/h106,109-116,118-122,124-132,137-139,141-145H,18-105,107-108H2,1-17H3/b117-106+/t109-,110-,111-,112-,113-,114-,115-,116-,118+,119+,120+,121+,122+,124+,125+,126+,127+,128-,129+,130-,131+,132+,137+,138+/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]([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@H](C)[C@@H]([C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCCCC)O)OC(=O)CCCCCCCCCCCCCCCCC)OC(=O)[C@H](C)[C@@H]([C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCCCC)O)O