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])/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-hexacosenoyl)-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

LMSL03001110

Formula

C₁₄₅H₂₇₀O₁₆

Exact Mass

Calculate m/z

2268.03139

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)

YGAJKYLGHFIRRA-XOSGGZPYSA-N

InChi (Click to copy)

InChI=1S/C145H270O16/c1-18-23-28-33-38-43-48-53-58-62-66-71-75-80-84-89-94-99-104-119(6)109-123(10)113-127(14)140(150)154-118-132-134(148)137(159-142(152)129(16)115-125(12)111-121(8)106-101-96-91-87-82-77-73-68-64-60-55-50-45-40-35-30-25-20-3)139(157-133(147)108-103-98-93-88-83-78-69-57-52-47-42-37-32-27-22-5)145(156-132)161-144-138(160-143(153)130(17)116-126(13)112-122(9)107-102-97-92-85-79-74-70-65-61-56-51-46-41-36-31-26-21-4)135(149)136(131(117-146)155-144)158-141(151)128(15)114-124(11)110-120(7)105-100-95-90-86-81-76-72-67-63-59-54-49-44-39-34-29-24-19-2/h113-116,119-126,131-132,134-139,144-146,148-149H,18-112,117-118H2,1-17H3/b127-113+,128-114+,129-115+,130-116+/t119-,120-,121-,122-,123-,124-,125-,126-,131+,132+,134+,135-,136+,137-,138+,139+,144+,145+/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)CCCCCCCCCCCCCCCCCCCC)/C)O