LIPID MAPS

Structure Database (LMSD)

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Common Name

PAT18(26:1(2E)(2Me,4Me[S],6Me[S])/25:1(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-octadecanoyl-3-O-(2,4S,6S-trimethyl-2E-hexacosenoyl)-6-O-(2,4S,6S-trimethyl-2E-pentacosenoyl)-2'-O-(2,4S,6S-trimethyl-2E-hexacosenoyl)-4'-O-(2,4S,6S-trimethyl-2E-docosenoyl)-α,α-trehalose

Synonyms

LM ID

LMSL03001087

Formula

C₁₄₁H₂₆₂O₁₆

Exact Mass

Calculate m/z

2211.96879

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)

RZZNGELVHJRWQL-KALTYBNISA-N

InChi (Click to copy)

InChI=1S/C141H262O16/c1-18-23-28-33-38-43-48-53-58-61-64-68-72-77-82-87-92-97-102-117(8)107-121(12)111-125(16)138(148)155-133-130(144)128(114-150-136(146)123(14)109-119(10)105-115(6)100-95-90-85-81-76-71-67-63-60-55-50-45-40-35-30-25-20-3)152-141(135(133)153-129(143)104-99-94-89-84-79-74-66-56-51-46-41-36-31-26-21-4)157-140-134(156-139(149)126(17)112-122(13)108-118(9)103-98-93-88-83-78-73-69-65-62-59-54-49-44-39-34-29-24-19-2)131(145)132(127(113-142)151-140)154-137(147)124(15)110-120(11)106-116(7)101-96-91-86-80-75-70-57-52-47-42-37-32-27-22-5/h109-112,115-122,127-128,130-135,140-142,144-145H,18-108,113-114H2,1-17H3/b123-109+,124-110+,125-111+,126-112+/t115-,116-,117-,118-,119-,120-,121-,122-,127+,128+,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](COC(=O)/C(=C/[C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCCCCC)/C)O[C@@H]([C@@H]1OC(=O)CCCCCCCCCCCCCCCCC)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)CCCCCCCCCCCCCCCCCC)/C)O)OC(=O)[C@H](C)[C@@H]([C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCCCC)O)O