Structure Database (LMSD)

O O O O O O O HO O OH OH O O O O O
Common Name
PAT16(24:1(2E)(2Me,4Me[S],6Me[S])/22:1(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-tetracosenoyl)-6-O-(2,4S,6S-trimethyl-2E-docosenoyl)-2'-O-(2,4S,6S-trimethyl-2E-docosenoyl)-4'-O-(2,4S,6S-trimethyl-2E-tetracosenoyl)-α,α-trehalose
Synonyms
LM ID
LMSL03000148
Formula
C132H244O16
Exact Mass
Calculate m/z
2085.82794
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)
XAVZYVULSIQZEL-WYLMZAEBSA-N
InChi (Click to copy)
InChI=1S/C132H244O16/c1-18-23-28-33-38-43-48-53-57-59-64-68-73-78-82-87-92-107(7)97-111(11)101-115(15)128(138)145-123-118(104-133)142-131(125(122(123)136)147-130(140)117(17)103-113(13)99-109(9)94-89-84-77-72-67-63-56-51-46-41-36-31-26-21-4)148-132-126(144-120(134)95-90-85-80-75-70-61-52-47-42-37-32-27-22-5)124(146-129(139)116(16)102-112(12)98-108(8)93-88-83-79-74-69-65-60-58-54-49-44-39-34-29-24-19-2)121(135)119(143-132)105-141-127(137)114(14)100-110(10)96-106(6)91-86-81-76-71-66-62-55-50-45-40-35-30-25-20-3/h100-103,106-113,118-119,121-126,131-133,135-136H,18-99,104-105H2,1-17H3/b114-100+,115-101+,116-102+,117-103+/t106-,107-,108-,109-,110-,111-,112-,113-,118+,119+,121+,122-,123+,124-,125+,126+,131+,132+/m0/s1
SMILES (Click to copy)
CCCCCCCCCCCCCCCCCCC[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)CCCCCCCCCCCCCCCCCC)/C)OC(=O)CCCCCCCCCCCCCCC

References

Taxonomy Information

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

Other Databases

PubChem CID
52929985

Calculated Physicochemical Properties

Heavy Atoms 148
Rings 2
Aromatic Rings 0
Rotatable Bonds 108
Van der Waals Molecular Volume 2384.32
Topological Polar Surface Area 224.02
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 16
logP 41.75
Molar Refractivity 629.39

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Created at
-
Updated at
18th Nov 2021