LIPID MAPS

Structure Database (LMSD)

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Common Name

PAT16(25:1(2E)(2Me,4Me[S],6Me[S])/24:0(2Me[R],3OH[R],4Me[S],6Me[S])/26:1(2E)(2Me,4Me[S],6Me[S])/24:0(2Me[R],3OH[R],4Me[S],6Me[S]))

Systematic Name

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

Synonyms

LM ID

LMSL03000391

Formula

C₁₃₉H₂₆₂O₁₈

Exact Mass

Calculate m/z

2219.95862

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)

RHBDTOFRCUAQAU-KWSNNVCHSA-N

InChi (Click to copy)

InChI=1S/C139H262O18/c1-18-23-28-33-38-43-48-53-57-61-63-67-70-74-79-84-89-94-99-112(7)104-116(11)108-120(15)135(147)156-132-129(145)130(154-137(149)122(17)127(143)118(13)106-114(9)101-96-91-86-81-76-72-65-60-56-51-46-41-36-31-26-21-4)123(109-140)151-138(132)157-139-133(153-125(141)102-97-92-87-82-77-68-52-47-42-37-32-27-22-5)131(155-134(146)119(14)107-115(10)103-111(6)98-93-88-83-78-73-69-66-62-58-54-49-44-39-34-29-24-19-2)128(144)124(152-139)110-150-136(148)121(16)126(142)117(12)105-113(8)100-95-90-85-80-75-71-64-59-55-50-45-40-35-30-25-20-3/h107-108,111-118,121-124,126-133,138-140,142-145H,18-106,109-110H2,1-17H3/b119-107+,120-108+/t111-,112-,113-,114-,115-,116-,117-,118-,121+,122+,123+,124+,126+,127+,128+,129-,130+,131-,132+,133+,138+,139+/m0/s1

SMILES (Click to copy)

CCCCCCCCCCCCCCCCCCCC[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)CCCCCCCCCCCCCCCCCCC)/C)OC(=O)CCCCCCCCCCCCCCC)OC(=O)[C@H](C)[C@@H]([C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCCCC)O)O