Structure Database (LMSD)
Common Name
PAT16(26:1(2E)(2Me,4Me[S],6Me[S])/26:1(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-O-hexadecanoyl-3-O-(2,4S,6S-trimethyl-2E-hexacosenoyl)-6-O-(2,4S,6S-trimethyl-2E-hexacosenoyl)-2'-O-(2,4S,6S-trimethyl-2E-tetracosenoyl)-4'-O-(2,4S,6S-trimethyl-2E-tetracosenoyl)-α,α-trehalose
Synonyms
LM ID
LMSL03000478
Formula
Exact Mass
Calculate m/z
2197.95314
Status
Active (generated by computational methods)
3D model of PAT16(26:1(2E)(2Me,4Me[S],6Me[S])/26:1(2E)(2Me,4Me[S],6Me[S])/24:1(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
Classification
References
String Representations
InChiKey (Click to copy)
KKOOJDHPVAZOSM-FDSFTNGDSA-N
InChi (Click to copy)
InChI=1S/C140H260O16/c1-18-23-28-33-38-43-48-53-57-61-63-67-72-76-79-84-89-94-99-114(6)104-118(10)108-122(14)135(145)149-113-127-129(143)132(154-137(147)124(16)110-120(12)106-116(8)101-96-91-86-82-77-73-68-64-62-58-54-49-44-39-34-29-24-19-2)134(152-128(142)103-98-93-88-83-78-69-52-47-42-37-32-27-22-5)140(151-127)156-139-133(155-138(148)125(17)111-121(13)107-117(9)102-97-92-87-81-75-71-66-60-56-51-46-41-36-31-26-21-4)130(144)131(126(112-141)150-139)153-136(146)123(15)109-119(11)105-115(7)100-95-90-85-80-74-70-65-59-55-50-45-40-35-30-25-20-3/h108-111,114-121,126-127,129-134,139-141,143-144H,18-107,112-113H2,1-17H3/b122-108+,123-109+,124-110+,125-111+/t114-,115-,116-,117-,118-,119-,120-,121-,126+,127+,129+,130-,131+,132-,133+,134+,139+,140+/m0/s1
SMILES (Click to copy)
CCCCCCCCCCCCCCCCCCCC[C@H](C)C[C@H](C)/C=C(\C)/C(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)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)CCCCCCCCCCCCCCCCCCC)/C)OC(=O)CCCCCCCCCCCCCCC)OC(=O)/C(=C/[C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCCCCCC)/C)O
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
156
Rings
2
Aromatic Rings
0
Rotatable Bonds
116
Van der Waals Molecular Volume
2522.72
Topological Polar Surface Area
224.02
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
16
logP
44.87
Molar Refractivity
666.33
Admin
Created at
-
Updated at
18th Nov 2021