Structure Database (LMSD)

Common Name
PAT18(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-octadecanoyl-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
LMSL03000672
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)
SXMKZMUIECGBHS-WYLMZAEBSA-N
InChi (Click to copy)
InChI=1S/C132H244O16/c1-18-23-28-33-38-43-48-53-58-60-64-69-74-76-81-86-91-106(6)96-110(10)100-114(14)127(137)141-105-119-121(135)124(146-129(139)116(16)102-112(12)98-108(8)93-88-83-78-72-67-62-56-51-46-41-36-31-26-21-4)126(144-120(134)95-90-85-80-75-70-65-59-54-49-44-39-34-29-24-19-2)132(143-119)148-131-125(147-130(140)117(17)103-113(13)99-109(9)94-89-84-79-73-68-63-57-52-47-42-37-32-27-22-5)122(136)123(118(104-133)142-131)145-128(138)115(15)101-111(11)97-107(7)92-87-82-77-71-66-61-55-50-45-40-35-30-25-20-3/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)
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)CCCCCCCCCCCCCCCCC)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)
Actinomycetes (#1760)
Mycobacterial polyacyltrehalose generated by computational means

Other Databases

PubChem CID
52930509

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