LIPID MAPS

Structure Database (LMSD)

View 3D

Download as... MDLMOL SDF CSV TSV PNG

Common Name

PAT18(22:1(2E)(2Me,4Me[S],6Me[S])/22:1(2E)(2Me,4Me[S],6Me[S])/22:1(2E)(2Me,4Me[S],6Me[S])/25:1(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-docosenoyl)-4'-O-(2,4S,6S-trimethyl-2E-pentacosenoyl)-α,α-trehalose

Synonyms

LM ID

LMSL03000649

Formula

C₁₃₃H₂₄₆O₁₆

Exact Mass

Calculate m/z

2099.84359

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)

GJCJGWRNVKRLFW-SCEOOLEZSA-N

InChi (Click to copy)

InChI=1S/C133H246O16/c1-18-23-28-33-38-43-48-53-58-59-61-65-70-75-80-83-88-93-108(7)98-112(11)102-116(15)129(139)146-124-119(105-134)143-132(126(123(124)137)148-131(141)118(17)104-114(13)100-110(9)95-90-85-79-74-69-64-57-52-47-42-37-32-27-22-5)149-133-127(145-121(135)96-91-86-81-76-71-66-60-54-49-44-39-34-29-24-19-2)125(147-130(140)117(16)103-113(12)99-109(8)94-89-84-78-73-68-63-56-51-46-41-36-31-26-21-4)122(136)120(144-133)106-142-128(138)115(14)101-111(10)97-107(6)92-87-82-77-72-67-62-55-50-45-40-35-30-25-20-3/h101-104,107-114,119-120,122-127,132-134,136-137H,18-100,105-106H2,1-17H3/b115-101+,116-102+,117-103+,118-104+/t107-,108-,109-,110-,111-,112-,113-,114-,119+,120+,122+,123-,124+,125-,126+,127+,132+,133+/m0/s1

SMILES (Click to copy)

CCCCCCCCCCCCCCCCCCCC[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(=C/[C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCCCC)/C)O[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