LIPID MAPS

Structure Database (LMSD)

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Common Name

PAT16(22:1(2E)(2Me,4Me[S],6Me[S])/22:1(2E)(2Me,4Me[S],6Me[S])/24:0(2Me[R],3OH[R],4Me[S],6Me[S])/24:1(2E)(2Me,4Me[S],6Me[S]))

Systematic Name

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

Synonyms

LM ID

LMSL03000043

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)

JCVYQRYMKXPGRR-CSUUJZKISA-N

InChi (Click to copy)

InChI=1S/C132H246O17/c1-18-23-28-33-38-43-48-53-57-59-64-68-73-78-82-87-92-106(7)97-110(11)101-114(15)128(139)146-123-117(103-133)143-131(125(122(123)137)148-130(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)149-132-126(145-119(134)95-90-85-80-75-70-61-52-47-42-37-32-27-22-5)124(147-129(140)115(16)102-111(12)98-107(8)93-88-83-77-72-67-63-56-51-46-41-36-31-26-21-4)121(136)118(144-132)104-142-127(138)113(14)100-109(10)96-105(6)91-86-81-76-71-66-62-55-50-45-40-35-30-25-20-3/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)O[C@@H]1[C@@H](CO)O[C@@H]([C@@H]([C@H]1O)OC(=O)[C@H](C)[C@@H]([C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCCCC)O)O[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(=C/[C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCC)/C)OC(=O)CCCCCCCCCCCCCCC