LIPID MAPS

Structure Database (LMSD)

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Common Name

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

Synonyms

LM ID

LMSL03000051

Formula

C₁₃₂H₂₄₆O₁₇

Exact Mass

Calculate m/z

2103.838505

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)

DUWZVAIKWSOIAN-CSUUJZKISA-N

InChi (Click to copy)

InChI=1S/C132H246O17/c1-18-23-28-33-38-43-48-53-57-59-64-68-73-76-81-86-91-105(6)96-109(10)100-113(14)127(138)142-104-118-121(136)124(147-128(139)114(15)101-110(11)97-106(7)92-87-82-77-71-66-62-55-50-45-40-35-30-25-20-3)126(145-119(134)95-90-85-80-75-70-61-52-47-42-37-32-27-22-5)132(144-118)149-131-125(148-129(140)115(16)102-111(12)98-107(8)93-88-83-78-72-67-63-56-51-46-41-36-31-26-21-4)122(137)123(117(103-133)143-131)146-130(141)116(17)120(135)112(13)99-108(9)94-89-84-79-74-69-65-60-58-54-49-44-39-34-29-24-19-2/h100-102,105-112,116-118,120-126,131-133,135-137H,18-99,103-104H2,1-17H3/b113-100+,114-101+,115-102+/t105-,106-,107-,108-,109-,110-,111-,112-,116+,117+,118+,120+,121+,122-,123+,124-,125+,126+,131+,132+/m0/s1

SMILES (Click to copy)

CCCCCCCCCCCCCCCCCC[C@H](C)C[C@H](C)/C=C(\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@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)CCCCCCCCCCCCCCCC)/C)OC(=O)CCCCCCCCCCCCCCC)OC(=O)/C(=C/[C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCC)/C)O