LIPID MAPS

Structure Database (LMSD)

View 3D

Download as... MDLMOL SDF CSV TSV PNG

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])/26:1(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-hexacosenoyl)-α,α-trehalose

Synonyms

LM ID

LMSL03000025

Formula

C₁₃₂H₂₄₄O₁₆

Exact Mass

Calculate m/z

2085.82794

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)

CMVAQDNAXUBJGT-WYLMZAEBSA-N

InChi (Click to copy)

InChI=1S/C132H244O16/c1-18-23-28-33-38-43-48-53-57-58-59-60-65-69-74-79-82-87-92-107(7)97-111(11)101-115(15)128(138)145-123-118(104-133)142-131(125(122(123)136)147-130(140)117(17)103-113(13)99-109(9)94-89-84-78-73-68-64-56-51-46-41-36-31-26-21-4)148-132-126(144-120(134)95-90-85-80-75-70-61-52-47-42-37-32-27-22-5)124(146-129(139)116(16)102-112(12)98-108(8)93-88-83-77-72-67-63-55-50-45-40-35-30-25-20-3)121(135)119(143-132)105-141-127(137)114(14)100-110(10)96-106(6)91-86-81-76-71-66-62-54-49-44-39-34-29-24-19-2/h100-103,106-113,118-119,121-126,131-133,135-136H,18-99,104-105H2,1-17H3/b114-100+,115-101+,116-102+,117-103+/t106-,107-,108-,109-,110-,111-,112-,113-,118+,119+,121+,122-,123+,124-,125+,126+,131+,132+/m0/s1

SMILES (Click to copy)

O1[C@H](CO)[C@@H](OC(/C(/C)=C/[C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCCCCCC)=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