LIPID MAPS

Structure Database (LMSD)

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Common Name

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

Systematic Name

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

Synonyms

LM ID

LMSL03001004

Formula

C₁₄₀H₂₆₂O₁₇

Exact Mass

Calculate m/z

2215.963705

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)

XJPPSMKLVMFIIC-JDZXRACGSA-N

InChi (Click to copy)

InChI=1S/C140H262O17/c1-18-23-28-33-38-43-48-53-58-62-67-70-75-80-84-89-94-99-113(6)104-117(10)108-121(14)135(146)154-131-125(111-141)151-139(133(130(131)145)156-137(148)123(16)110-119(12)106-115(8)101-96-91-86-79-74-69-65-60-55-50-45-40-35-30-25-20-3)157-140-134(153-127(142)103-98-93-88-83-78-73-64-57-52-47-42-37-32-27-22-5)132(155-136(147)122(15)109-118(11)105-114(7)100-95-90-85-81-76-71-68-63-59-54-49-44-39-34-29-24-19-2)129(144)126(152-140)112-150-138(149)124(17)128(143)120(13)107-116(9)102-97-92-87-82-77-72-66-61-56-51-46-41-36-31-26-21-4/h108-110,113-120,124-126,128-134,139-141,143-145H,18-107,111-112H2,1-17H3/b121-108+,122-109+,123-110+/t113-,114-,115-,116-,117-,118-,119-,120-,124+,125+,126+,128+,129+,130-,131+,132-,133+,134+,139+,140+/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](CO)O[C@@H]([C@@H]([C@H]1O)OC(=O)/C(=C/[C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCCCC)/C)O[C@@H]1[C@@H]([C@H]([C@@H]([C@@H](COC(=O)[C@H](C)[C@@H]([C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCCCC)O)O1)O)OC(=O)/C(=C/[C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCCCCC)/C)OC(=O)CCCCCCCCCCCCCCCCC