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])/25:1(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-pentacosenoyl)-4'-O-(2R,4S,6S-trimethyl-3R-hydroxy-tetracosanoyl)-α,α-trehalose

Synonyms

LM ID

LMSL03000386

Formula

C₁₃₈H₂₆₀O₁₈

Exact Mass

Calculate m/z

2205.94297

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)

MVINBUHMTBMVEX-YFOJIUSYSA-N

InChi (Click to copy)

InChI=1S/C138H260O18/c1-18-23-28-33-38-43-48-53-57-61-65-68-72-77-82-87-92-97-110(6)102-114(10)106-118(14)133(145)154-130-127(143)123(109-149-135(147)120(16)125(141)116(12)104-112(8)99-94-89-84-79-74-70-63-59-55-50-45-40-35-30-25-20-3)151-138(132(130)152-124(140)101-96-91-86-81-76-67-52-47-42-37-32-27-22-5)156-137-131(155-134(146)119(15)107-115(11)103-111(7)98-93-88-83-78-73-69-66-62-58-54-49-44-39-34-29-24-19-2)128(144)129(122(108-139)150-137)153-136(148)121(17)126(142)117(13)105-113(9)100-95-90-85-80-75-71-64-60-56-51-46-41-36-31-26-21-4/h106-107,110-117,120-123,125-132,137-139,141-144H,18-105,108-109H2,1-17H3/b118-106+,119-107+/t110-,111-,112-,113-,114-,115-,116-,117-,120+,121+,122+,123+,125+,126+,127+,128-,129+,130-,131+,132+,137+,138+/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](COC(=O)[C@H](C)[C@@H]([C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCCCC)O)O[C@@H]([C@@H]1OC(=O)CCCCCCCCCCCCCCC)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(=C/[C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCCCCC)/C)O