Structure Database (LMSD)

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])/22:1(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-docosenoyl)-α,α-trehalose
Synonyms
LM ID
LMSL03000647
Formula
C130H240O16
Exact Mass
Calculate m/z
2057.79664
Status
Active (generated by computational methods)
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Saccharolipids [SL]
Acyltrehaloses [SL03]

String Representations

InChiKey (Click to copy)
JQVCUMARMCBDSB-RPNQLFKWSA-N
InChi (Click to copy)
InChI=1S/C130H240O16/c1-18-23-28-33-38-43-48-53-58-63-68-73-78-83-88-93-118(132)142-124-122(144-127(137)114(16)100-110(12)96-106(8)91-86-81-76-71-66-61-56-51-46-41-36-31-26-21-4)119(133)117(103-139-125(135)112(14)98-108(10)94-104(6)89-84-79-74-69-64-59-54-49-44-39-34-29-24-19-2)141-130(124)146-129-123(145-128(138)115(17)101-111(13)97-107(9)92-87-82-77-72-67-62-57-52-47-42-37-32-27-22-5)120(134)121(116(102-131)140-129)143-126(136)113(15)99-109(11)95-105(7)90-85-80-75-70-65-60-55-50-45-40-35-30-25-20-3/h98-101,104-111,116-117,119-124,129-131,133-134H,18-97,102-103H2,1-17H3/b112-98+,113-99+,114-100+,115-101+/t104-,105-,106-,107-,108-,109-,110-,111-,116+,117+,119+,120-,121+,122-,123+,124+,129+,130+/m0/s1
SMILES (Click to copy)
CCCCCCCCCCCCCCCCCC[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

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Mycobacterium (#1763)
Actinomycetes (#1760)
Mycobacterial polyacyltrehalose generated by computational means

Other Databases

PubChem CID
52930484

Calculated Physicochemical Properties

Heavy Atoms 146
Rings 2
Aromatic Rings 0
Rotatable Bonds 106
Van der Waals Molecular Volume 2349.72
Topological Polar Surface Area 224.02
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 16
logP 40.97
Molar Refractivity 620.16

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Created at
-
Updated at
18th Nov 2021