LIPID MAPS

Structure Database (LMSD)

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Common Name

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

Synonyms

LM ID

LMSL03000835

Formula

C₁₄₂H₂₆₄O₁₆

Exact Mass

Calculate m/z

2225.98444

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)

NGNZSQVWPKSWRV-RNVMZBBYSA-N

InChi (Click to copy)

InChI=1S/C142H264O16/c1-18-23-28-33-38-43-48-53-58-62-65-70-74-79-84-87-92-97-102-117(7)107-121(11)111-125(15)138(148)155-133-128(114-143)152-141(135(132(133)146)157-140(150)127(17)113-123(13)109-119(9)104-99-94-89-83-78-73-69-64-60-55-50-45-40-35-30-25-20-3)158-142-136(154-130(144)105-100-95-90-85-80-75-66-57-52-47-42-37-32-27-22-5)134(156-139(149)126(16)112-122(12)108-118(8)103-98-93-88-82-76-71-67-61-56-51-46-41-36-31-26-21-4)131(145)129(153-142)115-151-137(147)124(14)110-120(10)106-116(6)101-96-91-86-81-77-72-68-63-59-54-49-44-39-34-29-24-19-2/h110-113,116-123,128-129,131-136,141-143,145-146H,18-109,114-115H2,1-17H3/b124-110+,125-111+,126-112+,127-113+/t116-,117-,118-,119-,120-,121-,122-,123-,128+,129+,131+,132-,133+,134-,135+,136+,141+,142+/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]([C@@H](CO)O[C@@H]1O[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)CCCCCCCCCCCCCCCCCC)/C)OC(=O)CCCCCCCCCCCCCCCCC)OC(=O)[C@H](C)[C@@H]([C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCCCC)O)O