LIPID MAPS

Structure Database (LMSD)

View 3D

Download as... MDLMOL SDF CSV TSV PNG

Common Name

PAT18(26:1(2E)(2Me,4Me[S],6Me[S])/22:1(2E)(2Me,4Me[S],6Me[S])/25:1(2E)(2Me,4Me[S],6Me[S])/22:1(2E)(2Me,4Me[S],6Me[S]))

Systematic Name

2-octadecanoyl-3-O-(2,4S,6S-trimethyl-2E-hexacosenoyl)-6-O-(2,4S,6S-trimethyl-2E-docosenoyl)-2'-O-(2,4S,6S-trimethyl-2E-pentacosenoyl)-4'-O-(2,4S,6S-trimethyl-2E-docosenoyl)-α,α-trehalose

Synonyms

LM ID

LMSL03001032

Formula

C₁₃₇H₂₅₄O₁₆

Exact Mass

Calculate m/z

2155.90619

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

No other lipid differing only in stereochemistry/bond geometry found

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)

SUMRVEOJYFFQIB-QRGXGVFJSA-N

InChi (Click to copy)

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

CCCCCCCCCCCCCCCCCCCC[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)CCCCCCCCCCCCCCCC)/C)O[C@@H]([C@@H]1OC(=O)CCCCCCCCCCCCCCCCC)O[C@@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)OC(=O)/C(=C/[C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCCCC)/C)O)OC(=O)/C(=C/[C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCCCCCC)/C)O