Structure Database (LMSD)

O O O O O OH O HO O OH O O O O O O
Common Name
PAT16(26:1(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-hexacosenoyl)-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
LMSL03000398
Formula
C134H248O16
Exact Mass
Calculate m/z
2113.85924
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)
JSGNIOLBHCIZHG-RDWWBQCASA-N
InChi (Click to copy)
InChI=1S/C134H248O16/c1-18-23-28-33-38-43-48-53-57-59-60-62-67-71-76-81-85-90-95-110(8)100-114(12)104-118(16)131(141)148-126-123(137)121(107-143-129(139)116(14)102-112(10)98-108(6)93-88-83-78-73-68-64-55-50-45-40-35-30-25-20-3)145-134(128(126)146-122(136)97-92-87-82-77-72-63-52-47-42-37-32-27-22-5)150-133-127(149-132(142)119(17)105-115(13)101-111(9)96-91-86-79-74-69-65-56-51-46-41-36-31-26-21-4)124(138)125(120(106-135)144-133)147-130(140)117(15)103-113(11)99-109(7)94-89-84-80-75-70-66-61-58-54-49-44-39-34-29-24-19-2/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)
CCCCCCCCCCCCCCCCCCCC[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)CCCCCCCCCCCCCCC)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)CCCCCCCCCCCCCCCCCCC)/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)
Actinomycetia (#1760)
Mycobacterial polyacyltrehalose generated by computational means

Other Databases

PubChem CID
52930235

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