LIPID MAPS

Structure Database (LMSD)

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Common Name

PAT18(22:1(2E)(2Me,4Me[S],6Me[S])/22:1(2E)(2Me,4Me[S],6Me[S])/24:1(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-docosenoyl)-6-O-(2,4S,6S-trimethyl-2E-docosenoyl)-2'-O-(2,4S,6S-trimethyl-2E-tetracosenoyl)-4'-O-(2,4S,6S-trimethyl-2E-hexacosenoyl)-α,α-trehalose

Synonyms

LM ID

LMSL03000655

Formula

C₁₃₆H₂₅₂O₁₆

Exact Mass

Calculate m/z

2141.89054

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)

CGDUFSPMMVNHTI-ANAVYACYSA-N

InChi (Click to copy)

InChI=1S/C136H252O16/c1-18-23-28-33-38-43-48-53-58-60-61-64-68-73-78-82-86-91-96-111(7)101-115(11)105-119(15)132(142)149-127-122(108-137)146-135(129(126(127)140)151-134(144)121(17)107-117(13)103-113(9)98-93-88-83-77-72-67-63-59-54-49-44-39-34-29-24-19-2)152-136-130(148-124(138)99-94-89-84-79-74-69-62-55-50-45-40-35-30-25-20-3)128(150-133(143)120(16)106-116(12)102-112(8)97-92-87-81-76-71-66-57-52-47-42-37-32-27-22-5)125(139)123(147-136)109-145-131(141)118(14)104-114(10)100-110(6)95-90-85-80-75-70-65-56-51-46-41-36-31-26-21-4/h104-107,110-117,122-123,125-130,135-137,139-140H,18-103,108-109H2,1-17H3/b118-104+,119-105+,120-106+,121-107+/t110-,111-,112-,113-,114-,115-,116-,117-,122+,123+,125+,126-,127+,128-,129+,130+,135+,136+/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]([C@@H](CO)O[C@@H]1O[C@@H]1[C@@H]([C@H]([C@@H]([C@@H](COC(=O)/C(=C/[C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCC)/C)O1)O)OC(=O)/C(=C/[C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCC)/C)OC(=O)CCCCCCCCCCCCCCCCC)OC(=O)[C@H](C)[C@@H]([C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCCCC)O)O