LIPID MAPS

Structure Database (LMSD)

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Common Name

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

Systematic Name

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

Synonyms

LM ID

LMSL03000985

Formula

C₁₄₄H₂₆₈O₁₆

Exact Mass

Calculate m/z

2254.01574

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)

NVVPAENJRRYIFL-PEPWDXPSSA-N

InChi (Click to copy)

InChI=1S/C144H268O16/c1-18-23-28-33-38-43-48-53-58-62-66-71-75-80-83-88-93-98-103-118(6)108-122(10)112-126(14)139(149)153-117-131-133(147)136(158-141(151)128(16)114-124(12)110-120(8)105-100-95-90-84-78-73-69-64-60-55-50-45-40-35-30-25-20-3)138(156-132(146)107-102-97-92-87-82-77-68-57-52-47-42-37-32-27-22-5)144(155-131)160-143-137(159-142(152)129(17)115-125(13)111-121(9)106-101-96-91-85-79-74-70-65-61-56-51-46-41-36-31-26-21-4)134(148)135(130(116-145)154-143)157-140(150)127(15)113-123(11)109-119(7)104-99-94-89-86-81-76-72-67-63-59-54-49-44-39-34-29-24-19-2/h112-115,118-125,130-131,133-138,143-145,147-148H,18-111,116-117H2,1-17H3/b126-112+,127-113+,128-114+,129-115+/t118-,119-,120-,121-,122-,123-,124-,125-,130+,131+,133+,134-,135+,136-,137+,138+,143+,144+/m0/s1

SMILES (Click to copy)

CCCCCCCCCCCCCCCCCCCC[C@H](C)C[C@H](C)/C=C(\C)/C(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)OC(=O)[C@H](C)[C@@H]([C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCCCC)O)O)OC(=O)/C(=C/[C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCCCCCC)/C)OC(=O)CCCCCCCCCCCCCCCCC)OC(=O)/C(=C/[C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCCCCC)/C)O