LIPID MAPS

Structure Database (LMSD)

View 3D

Download as... MDLMOL SDF CSV TSV PNG

Common Name

PAT18(24:0(2Me[R],3OH[R],4Me[S],6Me[S])/26:1(2E)(2Me,4Me[S],6Me[S])/26:1(2E)(2Me,4Me[S],6Me[S])/26:1(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-hexacosenoyl)-4'-O-(2,4S,6S-trimethyl-2E-hexacosenoyl)-α,α-trehalose

Synonyms

LM ID

LMSL03001240

Formula

C₁₄₄H₂₇₀O₁₇

Exact Mass

Calculate m/z

2272.026305

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)

JEGKVDYVRZHUNL-XEORNWNVSA-N

InChi (Click to copy)

InChI=1S/C144H270O17/c1-18-23-28-33-38-43-48-53-58-62-65-70-73-78-83-88-93-98-103-117(6)108-121(10)112-125(14)139(150)154-116-130-133(148)136(159-142(153)128(17)132(147)124(13)111-120(9)106-101-96-91-86-81-76-69-61-56-51-46-41-36-31-26-21-4)138(157-131(146)107-102-97-92-87-82-77-68-57-52-47-42-37-32-27-22-5)144(156-130)161-143-137(160-141(152)127(16)114-123(12)110-119(8)105-100-95-90-85-80-75-72-67-64-60-55-50-45-40-35-30-25-20-3)134(149)135(129(115-145)155-143)158-140(151)126(15)113-122(11)109-118(7)104-99-94-89-84-79-74-71-66-63-59-54-49-44-39-34-29-24-19-2/h112-114,117-124,128-130,132-138,143-145,147-149H,18-111,115-116H2,1-17H3/b125-112+,126-113+,127-114+/t117-,118-,119-,120-,121-,122-,123-,124-,128+,129+,130+,132+,133+,134-,135+,136-,137+,138+,143+,144+/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)CCCCCCCCCCCCCCCCCCCC)/C)O)OC(=O)/C(=C/[C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCCCCCC)/C)OC(=O)CCCCCCCCCCCCCCCCC)OC(=O)[C@H](C)[C@@H]([C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCCCC)O)O