LIPID MAPS

Structure Database (LMSD)

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Common Name

PAT16(25:1(2E)(2Me,4Me[S],6Me[S])/24:1(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-tetracosenoyl)-2'-O-(2,4S,6S-trimethyl-2E-docosenoyl)-4'-O-(2,4S,6S-trimethyl-2E-hexacosenoyl)-α,α-trehalose

Synonyms

LM ID

LMSL03000300

Formula

C₁₃₇H₂₅₄O₁₆

Exact Mass

Calculate m/z

2155.90619

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)

SCUNFWMMZRWPPQ-QRGXGVFJSA-N

InChi (Click to copy)

InChI=1S/C137H254O16/c1-18-23-28-33-38-43-48-53-57-60-62-65-70-74-79-83-87-92-97-112(7)102-116(11)106-120(15)133(143)150-128-123(109-138)147-136(130(127(128)141)152-135(145)122(17)108-118(13)104-114(9)99-94-89-82-76-71-67-56-51-46-41-36-31-26-21-4)153-137-131(149-125(139)100-95-90-85-80-75-66-52-47-42-37-32-27-22-5)129(151-134(144)121(16)107-117(12)103-113(8)98-93-88-84-78-73-69-64-61-58-54-49-44-39-34-29-24-19-2)126(140)124(148-137)110-146-132(142)119(14)105-115(10)101-111(6)96-91-86-81-77-72-68-63-59-55-50-45-40-35-30-25-20-3/h105-108,111-118,123-124,126-131,136-138,140-141H,18-104,109-110H2,1-17H3/b119-105+,120-106+,121-107+,122-108+/t111-,112-,113-,114-,115-,116-,117-,118-,123+,124+,126+,127-,128+,129-,130+,131+,136+,137+/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]([C@@H](COC(=O)/C(=C/[C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCCCC)/C)O[C@@H]([C@@H]1OC(=O)CCCCCCCCCCCCCCC)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)O