LIPID MAPS

Structure Database (LMSD)

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Common Name

PAT16(24:0(2Me[R],3OH[R],4Me[S],6Me[S])/22:1(2E)(2Me,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-(2R,4S,6S-trimethyl-3R-hydroxy-tetracosanoyl)-6-O-(2,4S,6S-trimethyl-2E-docosenoyl)-2'-O-(2,4S,6S-trimethyl-2E-pentacosenoyl)-4'-O-(2R,4S,6S-trimethyl-3R-hydroxy-tetracosanoyl)-α,α-trehalose

Synonyms

LM ID

LMSL03000536

Formula

C₁₃₅H₂₅₄O₁₈

Exact Mass

Calculate m/z

2163.89602

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)

MRMDOAOTSPHGGL-WDIHMHRWSA-N

InChi (Click to copy)

InChI=1S/C135H254O18/c1-18-23-28-33-38-43-48-53-57-60-63-66-70-75-80-85-90-95-108(7)100-112(11)104-116(15)131(143)152-128-125(141)126(150-132(144)117(16)122(138)113(12)101-109(8)96-91-86-81-76-71-67-61-58-54-49-44-39-34-29-24-19-2)119(105-136)147-134(128)153-135-129(149-121(137)98-93-88-83-78-73-64-52-47-42-37-32-27-22-5)127(151-133(145)118(17)123(139)114(13)102-110(9)97-92-87-82-77-72-68-62-59-55-50-45-40-35-30-25-20-3)124(140)120(148-135)106-146-130(142)115(14)103-111(10)99-107(6)94-89-84-79-74-69-65-56-51-46-41-36-31-26-21-4/h103-104,107-114,117-120,122-129,134-136,138-141H,18-102,105-106H2,1-17H3/b115-103+,116-104+/t107-,108-,109-,110-,111-,112-,113-,114-,117+,118+,119+,120+,122+,123+,124+,125-,126+,127-,128+,129+,134+,135+/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(=C/[C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCC)/C)O1)O)OC(=O)[C@H](C)[C@@H]([C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCCCC)O)OC(=O)CCCCCCCCCCCCCCC)OC(=O)[C@H](C)[C@@H]([C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCCCC)O)O