LIPID MAPS

Structure Database (LMSD)

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Common Name

PAT18(22:1(2E)(2Me,4Me[S],6Me[S])/25:1(2E)(2Me,4Me[S],6Me[S])/26:1(2E)(2Me,4Me[S],6Me[S])/25:1(2E)(2Me,4Me[S],6Me[S]))

Systematic Name

2-octadecanoyl-3-O-(2,4S,6S-trimethyl-2E-docosenoyl)-6-O-(2,4S,6S-trimethyl-2E-pentacosenoyl)-2'-O-(2,4S,6S-trimethyl-2E-hexacosenoyl)-4'-O-(2,4S,6S-trimethyl-2E-pentacosenoyl)-α,α-trehalose

Synonyms

LM ID

LMSL03000714

Formula

C₁₄₀H₂₆₀O₁₆

Exact Mass

Calculate m/z

2197.95314

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)

AEMCRXWRCBNBAD-FDSFTNGDSA-N

InChi (Click to copy)

InChI=1S/C140H260O16/c1-18-23-28-33-38-43-48-53-58-61-64-68-72-77-82-87-92-97-102-117(9)107-121(13)111-125(17)138(148)155-133-130(144)131(153-136(146)123(15)109-119(11)105-115(7)100-95-90-86-81-76-71-67-63-60-55-50-45-40-35-30-25-20-3)126(112-141)150-139(133)156-140-134(152-128(142)103-98-93-88-83-78-73-65-56-51-46-41-36-31-26-21-4)132(154-137(147)124(16)110-120(12)106-116(8)101-96-91-85-79-74-69-57-52-47-42-37-32-27-22-5)129(143)127(151-140)113-149-135(145)122(14)108-118(10)104-114(6)99-94-89-84-80-75-70-66-62-59-54-49-44-39-34-29-24-19-2/h108-111,114-121,126-127,129-134,139-141,143-144H,18-107,112-113H2,1-17H3/b122-108+,123-109+,124-110+,125-111+/t114-,115-,116-,117-,118-,119-,120-,121-,126+,127+,129+,130-,131+,132-,133+,134+,139+,140+/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](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)CCCCCCCCCCCCCCCCCCC)/C)O1)O)OC(=O)/C(=C/[C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCC)/C)OC(=O)CCCCCCCCCCCCCCCCC