Structure Database (LMSD)
Common Name
PAT16(24:1(2E)(2Me,4Me[S],6Me[S])/24:1(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-tetracosenoyl)-6-O-(2,4S,6S-trimethyl-2E-tetracosenoyl)-2'-O-(2,4S,6S-trimethyl-2E-docosenoyl)-4'-O-(2,4S,6S-trimethyl-2E-tetracosenoyl)-α,α-trehalose
Synonyms
LM ID
LMSL03000173
Formula
Exact Mass
Calculate m/z
2113.85924
Status
Active (generated by computational methods)
3D model of PAT16(24:1(2E)(2Me,4Me[S],6Me[S])/24:1(2E)(2Me,4Me[S],6Me[S])/22:1(2E)(2Me,4Me[S],6Me[S])/24:1(2E)(2Me,4Me[S],6Me[S]))
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
String Representations
InChiKey (Click to copy)
YOVKPFAYWWFZBO-RDWWBQCASA-N
InChi (Click to copy)
InChI=1S/C134H248O16/c1-18-23-28-33-38-43-48-53-57-60-65-69-74-78-83-88-93-108(6)98-112(10)102-116(14)129(139)143-107-121-123(137)126(148-131(141)118(16)104-114(12)100-110(8)95-90-85-81-76-71-67-62-59-55-50-45-40-35-30-25-20-3)128(146-122(136)97-92-87-82-77-72-63-52-47-42-37-32-27-22-5)134(145-121)150-133-127(149-132(142)119(17)105-115(13)101-111(9)96-91-86-79-73-68-64-56-51-46-41-36-31-26-21-4)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)
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)CCCCCCCCCCCCCCCCCC)/C)O[C@@H]1[C@@H]([C@H]([C@@H]([C@@H](COC(=O)/C(=C/[C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCCCC)/C)O1)O)OC(=O)/C(=C/[C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCCCC)/C)OC(=O)CCCCCCCCCCCCCCC
References
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
Admin
Created at
-
Updated at
18th Nov 2021