LIPID MAPS

Structure Database (LMSD)

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Common Name

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

Systematic Name

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

Synonyms

LM ID

LMSL03001216

Formula

C₁₄₁H₂₆₆O₁₈

Exact Mass

Calculate m/z

2247.98992

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)

RRGZUEHRLYKGTE-PLTFPVFVSA-N

InChi (Click to copy)

InChI=1S/C141H266O18/c1-18-23-28-33-38-43-48-53-58-62-64-69-71-76-81-86-91-96-101-114(7)106-118(11)110-122(15)137(149)158-134-131(147)132(156-138(150)123(16)128(144)119(12)107-115(8)102-97-92-87-82-77-72-66-60-55-50-45-40-35-30-25-20-3)125(111-142)153-140(134)159-141-135(155-127(143)104-99-94-89-84-79-74-65-57-52-47-42-37-32-27-22-5)133(157-139(151)124(17)129(145)120(13)108-116(9)103-98-93-88-83-78-73-67-61-56-51-46-41-36-31-26-21-4)130(146)126(154-141)112-152-136(148)121(14)109-117(10)105-113(6)100-95-90-85-80-75-70-68-63-59-54-49-44-39-34-29-24-19-2/h109-110,113-120,123-126,128-135,140-142,144-147H,18-108,111-112H2,1-17H3/b121-109+,122-110+/t113-,114-,115-,116-,117-,118-,119-,120-,123+,124+,125+,126+,128+,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)O[C@@H]1[C@H]([C@@H]([C@@H](CO)O[C@@H]1O[C@@H]1[C@@H]([C@H]([C@@H]([C@@H](COC(=O)/C(=C/[C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCCCCC)/C)O1)O)OC(=O)[C@H](C)[C@@H]([C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCCCC)O)OC(=O)CCCCCCCCCCCCCCCCC)OC(=O)[C@H](C)[C@@H]([C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCCCC)O)O