LIPID MAPS

Structure Database (LMSD)

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Common Name

PAT16(25:1(2E)(2Me,4Me[S],6Me[S])/26:1(2E)(2Me,4Me[S],6Me[S])/22:1(2E)(2Me,4Me[S],6Me[S])/26:1(2E)(2Me,4Me[S],6Me[S]))

Systematic Name

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

Synonyms

LM ID

LMSL03000350

Formula

C₁₃₉H₂₅₈O₁₆

Exact Mass

Calculate m/z

2183.93749

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)

UBVJTJBNQSSYMJ-IBBQFVBFSA-N

InChi (Click to copy)

InChI=1S/C139H258O16/c1-18-23-28-33-38-43-48-53-57-60-63-66-71-75-79-83-88-93-98-113(6)103-117(10)107-121(14)134(144)148-112-126-128(142)131(153-136(146)123(16)109-119(12)105-115(8)100-95-90-86-80-74-70-65-62-59-55-50-45-40-35-30-25-20-3)133(151-127(141)102-97-92-87-82-77-68-52-47-42-37-32-27-22-5)139(150-126)155-138-132(154-137(147)124(17)110-120(13)106-116(9)101-96-91-84-78-73-69-56-51-46-41-36-31-26-21-4)129(143)130(125(111-140)149-138)152-135(145)122(15)108-118(11)104-114(7)99-94-89-85-81-76-72-67-64-61-58-54-49-44-39-34-29-24-19-2/h107-110,113-120,125-126,128-133,138-140,142-143H,18-106,111-112H2,1-17H3/b121-107+,122-108+,123-109+,124-110+/t113-,114-,115-,116-,117-,118-,119-,120-,125+,126+,128+,129-,130+,131-,132+,133+,138+,139+/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)CCCCCCCCCCCCCCCCCC)/C)OC(=O)CCCCCCCCCCCCCCC)OC(=O)/C(=C/[C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCCCCC)/C)O