LIPID MAPS

Structure Database (LMSD)

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Common Name

PAT16(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])/22:1(2E)(2Me,4Me[S],6Me[S]))

Systematic Name

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

Synonyms

LM ID

LMSL03000642

Formula

C₁₃₄H₂₅₄O₁₉

Exact Mass

Calculate m/z

2167.890935

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)

NJDZGYBXMARBEX-NTJADVFCSA-N

InChi (Click to copy)

InChI=1S/C134H254O19/c1-18-23-28-33-38-43-48-53-57-60-65-69-74-79-84-89-94-106(7)99-110(11)120(137)114(15)130(143)146-104-118-123(140)126(151-131(144)115(16)121(138)111(12)100-107(8)95-90-85-80-75-70-66-61-58-54-49-44-39-34-29-24-19-2)128(149-119(136)97-92-87-82-77-72-63-52-47-42-37-32-27-22-5)134(148-118)153-133-127(152-132(145)116(17)122(139)112(13)101-108(9)96-91-86-81-76-71-67-62-59-55-50-45-40-35-30-25-20-3)124(141)125(117(103-135)147-133)150-129(142)113(14)102-109(10)98-105(6)93-88-83-78-73-68-64-56-51-46-41-36-31-26-21-4/h102,105-112,114-118,120-128,133-135,137-141H,18-101,103-104H2,1-17H3/b113-102+/t105-,106-,107-,108-,109-,110-,111-,112-,114+,115+,116+,117+,118+,120+,121+,122+,123+,124-,125+,126-,127+,128+,133+,134+/m0/s1

SMILES (Click to copy)

CCCCCCCCCCCCCCCCCC[C@H](C)C[C@H](C)[C@H]([C@@H](C)C(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)OC(=O)/C(=C/[C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCC)/C)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)O