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])/26:1(2E)(2Me,4Me[S],6Me[S])/25:1(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-pentacosenoyl)-α,α-trehalose

Synonyms

LM ID

LMSL03000039

Formula

C₁₃₅H₂₅₀O₁₆

Exact Mass

Calculate m/z

2127.87489

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)

NKDUKXXXUXCPMP-SRLQJIPHSA-N

InChi (Click to copy)

InChI=1S/C135H250O16/c1-18-23-28-33-38-43-48-53-57-59-61-63-68-72-77-82-87-92-97-112(9)102-116(13)106-120(17)133(143)150-128-125(139)126(148-131(141)118(15)104-114(11)100-110(7)95-90-85-81-76-71-67-62-60-58-54-49-44-39-34-29-24-19-2)121(107-136)145-134(128)151-135-129(147-123(137)98-93-88-83-78-73-64-52-47-42-37-32-27-22-5)127(149-132(142)119(16)105-115(12)101-111(8)96-91-86-80-75-70-66-56-51-46-41-36-31-26-21-4)124(138)122(146-135)108-144-130(140)117(14)103-113(10)99-109(6)94-89-84-79-74-69-65-55-50-45-40-35-30-25-20-3/h103-106,109-116,121-122,124-129,134-136,138-139H,18-102,107-108H2,1-17H3/b117-103+,118-104+,119-105+,120-106+/t109-,110-,111-,112-,113-,114-,115-,116-,121+,122+,124+,125-,126+,127-,128+,129+,134+,135+/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)CCCCCCCCCCCCCCCC)/C)O1)O)OC(=O)/C(=C/[C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCC)/C)OC(=O)CCCCCCCCCCCCCCC