LIPID MAPS

Structure Database (LMSD)

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Common Name

PAT18(25:1(2E)(2Me,4Me[S],6Me[S])/24:1(2E)(2Me,4Me[S],6Me[S])/26:1(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-tetracosenoyl)-2'-O-(2,4S,6S-trimethyl-2E-hexacosenoyl)-4'-O-(2,4S,6S-trimethyl-2E-hexacosenoyl)-α,α-trehalose

Synonyms

LM ID

LMSL03000940

Formula

C₁₄₃H₂₆₆O₁₆

Exact Mass

Calculate m/z

2240.00009

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)

YXDAXTBDEIJKCM-LAXUVVMPSA-N

InChi (Click to copy)

InChI=1S/C143H266O16/c1-18-23-28-33-38-43-48-53-58-62-65-70-74-79-84-88-93-98-103-118(7)108-122(11)112-126(15)139(149)156-134-129(115-144)153-142(136(133(134)147)158-141(151)128(17)114-124(13)110-120(9)105-100-95-90-85-80-75-71-66-63-59-54-49-44-39-34-29-24-19-2)159-143-137(155-131(145)106-101-96-91-86-81-76-67-57-52-47-42-37-32-27-22-5)135(157-140(150)127(16)113-123(12)109-119(8)104-99-94-89-83-78-73-69-64-60-55-50-45-40-35-30-25-20-3)132(146)130(154-143)116-152-138(148)125(14)111-121(10)107-117(6)102-97-92-87-82-77-72-68-61-56-51-46-41-36-31-26-21-4/h111-114,117-124,129-130,132-137,142-144,146-147H,18-110,115-116H2,1-17H3/b125-111+,126-112+,127-113+,128-114+/t117-,118-,119-,120-,121-,122-,123-,124-,129+,130+,132+,133-,134+,135-,136+,137+,142+,143+/m0/s1

SMILES (Click to copy)

CCCCCCCCCCCCCCCCCCC[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)CCCCCCCCCCCCCCCCCC)/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@H](C)[C@@H]([C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCCCC)O)O)OC(=O)[C@H](C)[C@@H]([C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCCCC)O)O