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])/26:1(2E)(2Me,4Me[S],6Me[S])/22:1(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-hexacosenoyl)-4'-O-(2,4S,6S-trimethyl-2E-docosenoyl)-α,α-trehalose

Synonyms

LM ID

LMSL03000037

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)

GUPFPQAXRPAOHD-WYLMZAEBSA-N

InChi (Click to copy)

InChI=1S/C132H244O16/c1-18-23-28-33-38-43-48-53-57-58-59-60-65-69-74-79-84-89-94-109(9)99-113(13)103-117(17)130(140)147-125-122(136)123(145-128(138)115(15)101-111(11)97-107(7)92-87-82-77-72-67-63-55-50-45-40-35-30-25-20-3)118(104-133)142-131(125)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)93-88-83-78-73-68-64-56-51-46-41-36-31-26-21-4)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)

CCCCCCCCCCCCCCCCCC[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)CCCCCCCCCCCCCCCC)/C)OC(=O)CCCCCCCCCCCCCCC