Structure Database (LMSD)

Common Name
PAT18(22:1(2E)(2Me,4Me[S],6Me[S])/22:1(2E)(2Me,4Me[S],6Me[S])/24:1(2E)(2Me,4Me[S],6Me[S])/24:1(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-tetracosenoyl)-4'-O-(2,4S,6S-trimethyl-2E-tetracosenoyl)-α,α-trehalose
Synonyms
LM ID
LMSL03000653
Formula
C134H248O16
Exact Mass
Calculate m/z
2113.85924
Status
Active (generated by computational methods)
Show lipids differing only in stereochemistry/bond geometry

Classification

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

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
WUKOMFKUTSIOTM-RDWWBQCASA-N
InChi (Click to copy)
InChI=1S/C134H248O16/c1-18-23-28-33-38-43-48-53-58-61-65-70-75-80-84-89-94-109(7)99-113(11)103-117(15)130(140)147-125-120(106-135)144-133(127(124(125)138)149-132(142)119(17)105-115(13)101-111(9)96-91-86-81-76-71-66-62-59-54-49-44-39-34-29-24-19-2)150-134-128(146-122(136)97-92-87-82-77-72-67-60-55-50-45-40-35-30-25-20-3)126(148-131(141)118(16)104-114(12)100-110(8)95-90-85-79-74-69-64-57-52-47-42-37-32-27-22-5)123(137)121(145-134)107-143-129(139)116(14)102-112(10)98-108(6)93-88-83-78-73-68-63-56-51-46-41-36-31-26-21-4/h102-105,108-115,120-121,123-128,133-135,137-138H,18-101,106-107H2,1-17H3/b116-102+,117-103+,118-104+,119-105+/t108-,109-,110-,111-,112-,113-,114-,115-,120+,121+,123+,124-,125+,126-,127+,128+,133+,134+/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)CCCCCCCCCCCCCCCCCCC)/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

Other Databases

PubChem CID
52930490

Calculated Physicochemical Properties

Heavy Atoms 150
Rings 2
Aromatic Rings 0
Rotatable Bonds 110
Van der Waals Molecular Volume 2418.92
Topological Polar Surface Area 224.02
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 16
logP 42.53
Molar Refractivity 638.62

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Created at
-
Updated at
18th Nov 2021