LIPID MAPS

Structure Database (LMSD)

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Common Name

PAT18(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])/25:1(2E)(2Me,4Me[S],6Me[S]))

Systematic Name

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

Synonyms

LM ID

LMSL03000794

Formula

C₁₃₇H₂₅₆O₁₇

Exact Mass

Calculate m/z

2173.916755

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)

CBIUGAHFDIQESV-RUCGLBJZSA-N

InChi (Click to copy)

InChI=1S/C137H256O17/c1-18-23-28-33-38-43-48-53-58-61-65-68-73-78-82-87-92-97-111(7)102-115(11)106-119(15)133(144)151-128-122(108-138)148-136(130(127(128)142)153-135(146)121(17)125(140)117(13)104-113(9)99-94-89-84-79-74-69-64-60-55-50-45-40-35-30-25-20-3)154-137-131(150-124(139)100-95-90-85-80-75-70-62-56-51-46-41-36-31-26-21-4)129(152-134(145)120(16)107-116(12)103-112(8)98-93-88-83-77-72-67-63-59-54-49-44-39-34-29-24-19-2)126(141)123(149-137)109-147-132(143)118(14)105-114(10)101-110(6)96-91-86-81-76-71-66-57-52-47-42-37-32-27-22-5/h105-107,110-117,121-123,125-131,136-138,140-142H,18-104,108-109H2,1-17H3/b118-105+,119-106+,120-107+/t110-,111-,112-,113-,114-,115-,116-,117-,121+,122+,123+,125+,126+,127-,128+,129-,130+,131+,136+,137+/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@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)CCCCCCCCCCCCCCCCCC)/C)OC(=O)CCCCCCCCCCCCCCCCC