LIPID MAPS

Structure Database (LMSD)

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Common Name

PAT18(26:1(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])/24:0(2Me[R],3OH[R],4Me[S],6Me[S]))

Systematic Name

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

Synonyms

LM ID

LMSL03001146

Formula

C₁₄₀H₂₆₆O₁₉

Exact Mass

Calculate m/z

2251.984835

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

No other lipid differing only in stereochemistry/bond geometry found

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)

HUQVPNAWXNNPMZ-SSVGTSEPSA-N

InChi (Click to copy)

InChI=1S/C140H266O19/c1-18-23-28-33-38-43-48-53-58-62-63-68-69-74-79-84-89-94-99-111(6)104-115(10)108-119(14)135(148)157-132-129(146)124(110-152-136(149)120(15)126(143)116(11)105-112(7)100-95-90-85-80-75-70-65-59-54-49-44-39-34-29-24-19-2)154-140(134(132)155-125(142)103-98-93-88-83-78-73-64-57-52-47-42-37-32-27-22-5)159-139-133(158-138(151)122(17)128(145)118(13)107-114(9)102-97-92-87-82-77-72-67-61-56-51-46-41-36-31-26-21-4)130(147)131(123(109-141)153-139)156-137(150)121(16)127(144)117(12)106-113(8)101-96-91-86-81-76-71-66-60-55-50-45-40-35-30-25-20-3/h108,111-118,120-124,126-134,139-141,143-147H,18-107,109-110H2,1-17H3/b119-108+/t111-,112-,113-,114-,115-,116-,117-,118-,120+,121+,122+,123+,124+,126+,127+,128+,129+,130-,131+,132-,133+,134+,139+,140+/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](COC(=O)[C@H](C)[C@@H]([C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCCCC)O)O[C@@H]([C@@H]1OC(=O)CCCCCCCCCCCCCCCCC)O[C@@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)OC(=O)[C@H](C)[C@@H]([C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCCCC)O)O)OC(=O)[C@H](C)[C@@H]([C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCCCC)O)O