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

Synonyms

LM ID

LMSL03000360

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)

XSCZZEFPCPTBEJ-RNVMZBBYSA-N

InChi (Click to copy)

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