Structure Database (LMSD)
Common Name
PAT16(22:1(2E)(2Me,4Me[S],6Me[S])/22:1(2E)(2Me,4Me[S],6Me[S])/25:1(2E)(2Me,4Me[S],6Me[S])/26:1(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-pentacosenoyl)-4'-O-(2,4S,6S-trimethyl-2E-hexacosenoyl)-α,α-trehalose
Synonyms
LM ID
LMSL03000035
Formula
Exact Mass
Calculate m/z
2127.87489
Status
Active (generated by computational methods)
3D model of PAT16(22:1(2E)(2Me,4Me[S],6Me[S])/22:1(2E)(2Me,4Me[S],6Me[S])/25:1(2E)(2Me,4Me[S],6Me[S])/26:1(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
Classification
References
String Representations
InChiKey (Click to copy)
REKAJXROPCAFCK-SRLQJIPHSA-N
InChi (Click to copy)
InChI=1S/C135H250O16/c1-18-23-28-33-38-43-48-53-57-59-61-63-68-72-77-81-85-90-95-110(7)100-114(11)104-118(15)131(141)148-126-121(107-136)145-134(128(125(126)139)150-133(143)120(17)106-116(13)102-112(9)97-92-87-82-76-71-67-62-60-58-54-49-44-39-34-29-24-19-2)151-135-129(147-123(137)98-93-88-83-78-73-64-52-47-42-37-32-27-22-5)127(149-132(142)119(16)105-115(12)101-111(8)96-91-86-80-75-70-66-56-51-46-41-36-31-26-21-4)124(138)122(146-135)108-144-130(140)117(14)103-113(10)99-109(6)94-89-84-79-74-69-65-55-50-45-40-35-30-25-20-3/h103-106,109-116,121-122,124-129,134-136,138-139H,18-102,107-108H2,1-17H3/b117-103+,118-104+,119-105+,120-106+/t109-,110-,111-,112-,113-,114-,115-,116-,121+,122+,124+,125-,126+,127-,128+,129+,134+,135+/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]([C@@H](CO)O[C@@H]1O[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)OC(=O)[C@H](C)[C@@H]([C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCCCC)O)O
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
151
Rings
2
Aromatic Rings
0
Rotatable Bonds
111
Van der Waals Molecular Volume
2436.22
Topological Polar Surface Area
224.02
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
16
logP
42.92
Molar Refractivity
643.24
Admin
Created at
-
Updated at
18th Nov 2021