LIPID MAPS

Structure Database (LMSD)

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Common Name

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

Synonyms

LM ID

LMSL03001115

Formula

C₁₄₆H₂₇₂O₁₆

Exact Mass

Calculate m/z

2282.04704

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)

ZNPFXBGJSDTBDC-BWJGHYSMSA-N

InChi (Click to copy)

InChI=1S/C146H272O16/c1-18-23-28-33-38-43-48-53-58-62-66-71-75-80-85-90-95-100-105-120(6)110-124(10)114-128(14)141(151)155-119-133-135(149)138(160-143(153)130(16)116-126(12)112-122(8)107-102-97-92-87-82-77-73-68-64-60-55-50-45-40-35-30-25-20-3)140(158-134(148)109-104-99-94-89-84-79-70-57-52-47-42-37-32-27-22-5)146(157-133)162-145-139(161-144(154)131(17)117-127(13)113-123(9)108-103-98-93-88-83-78-74-69-65-61-56-51-46-41-36-31-26-21-4)136(150)137(132(118-147)156-145)159-142(152)129(15)115-125(11)111-121(7)106-101-96-91-86-81-76-72-67-63-59-54-49-44-39-34-29-24-19-2/h114-117,120-127,132-133,135-140,145-147,149-150H,18-113,118-119H2,1-17H3/b128-114+,129-115+,130-116+,131-117+/t120-,121-,122-,123-,124-,125-,126-,127-,132+,133+,135+,136-,137+,138-,139+,140+,145+,146+/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@H](C)[C@@H]([C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCCCC)O)OC(=O)CCCCCCCCCCCCCCCCC)OC(=O)/C(=C/[C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCCCCCC)/C)O