Structure Database (LMSD)

O O O O O O O HO O OH OH O O O O O
Common Name
PAT16(22:1(2E)(2Me,4Me[S],6Me[S])/24:1(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-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-docosenoyl)-4'-O-(2,4S,6S-trimethyl-2E-docosenoyl)-α,α-trehalose
Synonyms
LM ID
LMSL03000047
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)
JOMKQWPRHLCVAE-RPNQLFKWSA-N
InChi (Click to copy)
InChI=1S/C130H240O16/c1-18-23-28-33-38-43-48-53-57-58-63-67-72-74-79-84-89-104(6)94-108(10)98-112(14)125(135)139-103-117-119(133)122(144-127(137)114(16)100-110(12)96-106(8)91-86-81-76-70-65-61-55-50-45-40-35-30-25-20-3)124(142-118(132)93-88-83-78-73-68-59-52-47-42-37-32-27-22-5)130(141-117)146-129-123(145-128(138)115(17)101-111(13)97-107(9)92-87-82-77-71-66-62-56-51-46-41-36-31-26-21-4)120(134)121(116(102-131)140-129)143-126(136)113(15)99-109(11)95-105(7)90-85-80-75-69-64-60-54-49-44-39-34-29-24-19-2/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)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)CCCCCCCCCCCCCCCCCC)/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

References

Taxonomy Information

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

Other Databases

PubChem CID
52929884

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