Structure Database (LMSD)

Common Name
PAT18(25:1(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-pentacosenoyl)-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
LMSL03000897
Formula
C133H246O16
Exact Mass
Calculate m/z
2099.84359
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)
BYKLBROUWNRPSG-SCEOOLEZSA-N
InChi (Click to copy)
InChI=1S/C133H246O16/c1-18-23-28-33-38-43-48-53-58-59-61-65-70-75-80-84-89-94-109(8)99-113(12)103-117(16)130(140)147-125-122(136)120(106-142-128(138)115(14)101-111(10)97-107(6)92-87-82-77-72-67-62-55-50-45-40-35-30-25-20-3)144-133(127(125)145-121(135)96-91-86-81-76-71-66-60-54-49-44-39-34-29-24-19-2)149-132-126(148-131(141)118(17)104-114(13)100-110(9)95-90-85-79-74-69-64-57-52-47-42-37-32-27-22-5)123(137)124(119(105-134)143-132)146-129(139)116(15)102-112(11)98-108(7)93-88-83-78-73-68-63-56-51-46-41-36-31-26-21-4/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)O[C@H]1[C@@H]([C@@H](COC(=O)/C(=C/[C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCC)/C)O[C@@H]([C@@H]1OC(=O)CCCCCCCCCCCCCCCCC)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)O

References

Taxonomy Information

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

Other Databases

PubChem CID
52930734

Calculated Physicochemical Properties

Heavy Atoms 149
Rings 2
Aromatic Rings 0
Rotatable Bonds 109
Van der Waals Molecular Volume 2401.62
Topological Polar Surface Area 224.02
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 16
logP 42.14
Molar Refractivity 634.01

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Created at
-
Updated at
18th Nov 2021