Structure Database (LMSD)

O O O O O O O HO O OH OH O O O O O
Common Name
PAT16(22:1(2E)(2Me,4Me[S],6Me[S])/22:1(2E)(2Me,4Me[S],6Me[S])/24:1(2E)(2Me,4Me[S],6Me[S])/25:1(2E)(2Me,4Me[S],6Me[S]))
Systematic Name
2-O-hexadecanoyl-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-pentacosenoyl)-α,α-trehalose
Synonyms
LM ID
LMSL03000029
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)
UDDZTXQEPNFFRF-SCEOOLEZSA-N
InChi (Click to copy)
InChI=1S/C133H246O16/c1-18-23-28-33-38-43-48-53-57-59-61-66-70-75-79-83-88-93-108(7)98-112(11)102-116(15)129(139)146-124-119(105-134)143-132(126(123(124)137)148-131(141)118(17)104-114(13)100-110(9)95-90-85-80-74-69-65-60-58-54-49-44-39-34-29-24-19-2)149-133-127(145-121(135)96-91-86-81-76-71-62-52-47-42-37-32-27-22-5)125(147-130(140)117(16)103-113(12)99-109(8)94-89-84-78-73-68-64-56-51-46-41-36-31-26-21-4)122(136)120(144-133)106-142-128(138)115(14)101-111(10)97-107(6)92-87-82-77-72-67-63-55-50-45-40-35-30-25-20-3/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)
CCCCCCCCCCCCCCCCCCCC[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)CCCCCCCCCCCCCCC

References

Taxonomy Information

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

Other Databases

PubChem CID
52929866

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

Admin

Created at
-
Updated at
18th Nov 2021