LIPID MAPS

Structure Database (LMSD)

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Common Name

PAT18(22:1(2E)(2Me,4Me[S],6Me[S])/24:1(2E)(2Me,4Me[S],6Me[S])/26:1(2E)(2Me,4Me[S],6Me[S])/24:1(2E)(2Me,4Me[S],6Me[S]))

Systematic Name

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

Synonyms

LM ID

LMSL03000688

Formula

C₁₃₈H₂₅₆O₁₆

Exact Mass

Calculate m/z

2169.92184

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)

XTUBSQKMFHDOOK-BCHJEZKLSA-N

InChi (Click to copy)

InChI=1S/C138H256O16/c1-18-23-28-33-38-43-48-53-58-61-62-66-70-75-80-85-90-95-100-115(9)105-119(13)109-123(17)136(146)153-131-128(142)129(151-134(144)121(15)107-117(11)103-113(7)98-93-88-84-79-74-69-65-60-55-50-45-40-35-30-25-20-3)124(110-139)148-137(131)154-138-132(150-126(140)101-96-91-86-81-76-71-63-56-51-46-41-36-31-26-21-4)130(152-135(145)122(16)108-118(12)104-114(8)99-94-89-83-77-72-67-57-52-47-42-37-32-27-22-5)127(141)125(149-138)111-147-133(143)120(14)106-116(10)102-112(6)97-92-87-82-78-73-68-64-59-54-49-44-39-34-29-24-19-2/h106-109,112-119,124-125,127-132,137-139,141-142H,18-105,110-111H2,1-17H3/b120-106+,121-107+,122-108+,123-109+/t112-,113-,114-,115-,116-,117-,118-,119-,124+,125+,127+,128-,129+,130-,131+,132+,137+,138+/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](CO)O[C@@H]([C@@H]([C@H]1O)OC(=O)[C@H](C)[C@@H]([C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCCCC)O)O[C@@H]1[C@@H]([C@H]([C@@H]([C@@H](COC(=O)/C(=C/[C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCCCC)/C)O1)O)OC(=O)/C(=C/[C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCC)/C)OC(=O)CCCCCCCCCCCCCCCCC