LIPID MAPS

Structure Database (LMSD)

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Common Name

PAT16(22:1(2E)(2Me,4Me[S],6Me[S])/25:1(2E)(2Me,4Me[S],6Me[S])/22:1(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-pentacosenoyl)-2'-O-(2,4S,6S-trimethyl-2E-docosenoyl)-4'-O-(2,4S,6S-trimethyl-2E-tetracosenoyl)-α,α-trehalose

Synonyms

LM ID

LMSL03000073

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)

DATASJXTEUBASV-SCEOOLEZSA-N

InChi (Click to copy)

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

CCCCCCCCCCCCCCCCCCC[C@H](C)C[C@H](C)/C=C(\C)/C(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)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)CCCCCCCCCCCCCCCCCCC)/C)O)OC(=O)/C(=C/[C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCCCC)/C)OC(=O)CCCCCCCCCCCCCCC)OC(=O)/C(=C/[C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCC)/C)O