LIPID MAPS

Structure Database (LMSD)

View 3D

Download as... MDLMOL SDF CSV TSV PNG

Common Name

PAT16(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-O-hexadecanoyl-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

LMSL03000063

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)

JTKLXAHTWFXZIA-ANAVYACYSA-N

InChi (Click to copy)

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