LIPID MAPS

Structure Database (LMSD)

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Common Name

PAT16(22:1(2E)(2Me,4Me[S],6Me[S])/22:1(2E)(2Me,4Me[S],6Me[S])/22:1(2E)(2Me,4Me[S],6Me[S])/24:1(2E)(2Me,4Me[S],6Me[S]))

Systematic Name

2-O-hexadecanoyl-3-O-(2,4S,6S-trimethyl-2E-docosenoyl)-6-O-(2,4S,6S-trimethyl-2E-docosenoyl)-2'-O-(2,4S,6S-trimethyl-2E-docosenoyl)-4'-O-(2,4S,6S-trimethyl-2E-tetracosenoyl)-α,α-trehalose

Synonyms

LM ID

LMSL03000023

Formula

C₁₃₀H₂₄₀O₁₆

Exact Mass

Calculate m/z

2057.79664

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

String Representations

InChiKey (Click to copy)

BNIBLRSLMVTFOS-RPNQLFKWSA-N

InChi (Click to copy)

InChI=1S/C130H240O16/c1-18-23-28-33-38-43-48-53-57-58-63-67-72-77-80-85-90-105(7)95-109(11)99-113(15)126(136)143-121-116(102-131)140-129(123(120(121)134)145-128(138)115(17)101-111(13)97-107(9)92-87-82-76-71-66-62-56-51-46-41-36-31-26-21-4)146-130-124(142-118(132)93-88-83-78-73-68-59-52-47-42-37-32-27-22-5)122(144-127(137)114(16)100-110(12)96-106(8)91-86-81-75-70-65-61-55-50-45-40-35-30-25-20-3)119(133)117(141-130)103-139-125(135)112(14)98-108(10)94-104(6)89-84-79-74-69-64-60-54-49-44-39-34-29-24-19-2/h98-101,104-111,116-117,119-124,129-131,133-134H,18-97,102-103H2,1-17H3/b112-98+,113-99+,114-100+,115-101+/t104-,105-,106-,107-,108-,109-,110-,111-,116+,117+,119+,120-,121+,122-,123+,124+,129+,130+/m0/s1

SMILES (Click to copy)

O1[C@H](CO)[C@@H](OC(/C(/C)=C/[C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCCCC)=O)[C@@H]([C@@H](OC(/C(/C)=C/[C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCC)=O)[C@H]1O[C@H]1O[C@H](COC(/C(/C)=C/[C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCC)=O)[C@@H](O)[C@H](OC(/C(/C)=C/[C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCC)=O)[C@H]1OC(CCCCCCCCCCCCCCC)=O)O