LIPID MAPS

Structure Database (LMSD)

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Common Name

PAT18(24:0(2Me[R],3OH[R],4Me[S],6Me[S])/26:1(2E)(2Me,4Me[S],6Me[S])/24:1(2E)(2Me,4Me[S],6Me[S])/25:1(2E)(2Me,4Me[S],6Me[S]))

Systematic Name

2-octadecanoyl-3-O-(2R,4S,6S-trimethyl-3R-hydroxy-tetracosanoyl)-6-O-(2,4S,6S-trimethyl-2E-hexacosenoyl)-2'-O-(2,4S,6S-trimethyl-2E-tetracosenoyl)-4'-O-(2,4S,6S-trimethyl-2E-pentacosenoyl)-α,α-trehalose

Synonyms

LM ID

LMSL03001229

Formula

C₁₄₁H₂₆₄O₁₇

Exact Mass

Calculate m/z

2229.979355

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)

VSTIZCYWSDXTNV-KTHQQGDFSA-N

InChi (Click to copy)

InChI=1S/C141H264O17/c1-18-23-28-33-38-43-48-53-58-62-64-69-72-77-80-85-90-95-100-114(6)105-118(10)109-122(14)136(147)151-113-127-130(145)133(156-139(150)125(17)129(144)121(13)108-117(9)103-98-93-88-83-78-73-67-61-56-51-46-41-36-31-26-21-4)135(154-128(143)104-99-94-89-84-79-74-65-57-52-47-42-37-32-27-22-5)141(153-127)158-140-134(157-138(149)124(16)111-120(12)107-116(8)102-97-92-87-81-75-70-66-60-55-50-45-40-35-30-25-20-3)131(146)132(126(112-142)152-140)155-137(148)123(15)110-119(11)106-115(7)101-96-91-86-82-76-71-68-63-59-54-49-44-39-34-29-24-19-2/h109-111,114-121,125-127,129-135,140-142,144-146H,18-108,112-113H2,1-17H3/b122-109+,123-110+,124-111+/t114-,115-,116-,117-,118-,119-,120-,121-,125+,126+,127+,129+,130+,131-,132+,133-,134+,135+,140+,141+/m0/s1

SMILES (Click to copy)

CCCCCCCCCCCCCCCCCCCC[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(=C/[C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCCCCC)/C)O)OC(=O)/C(=C/[C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCCCC)/C)OC(=O)CCCCCCCCCCCCCCCCC)OC(=O)[C@H](C)[C@@H]([C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCCCC)O)O