Structure Database (LMSD)
Common Name
PAT16(24:1(2E)(2Me,4Me[S],6Me[S])/26:1(2E)(2Me,4Me[S],6Me[S])/26:1(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-tetracosenoyl)-6-O-(2,4S,6S-trimethyl-2E-hexacosenoyl)-2'-O-(2,4S,6S-trimethyl-2E-hexacosenoyl)-4'-O-(2,4S,6S-trimethyl-2E-hexacosenoyl)-α,α-trehalose
Synonyms
LM ID
LMSL03000240
Formula
Exact Mass
Calculate m/z
2225.98444
Status
Active (generated by computational methods)
3D model of PAT16(24:1(2E)(2Me,4Me[S],6Me[S])/26:1(2E)(2Me,4Me[S],6Me[S])/26:1(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
Main
Classification
String Representations
InChiKey (Click to copy)
COHOIILJYXQGCQ-RNVMZBBYSA-N
InChi (Click to copy)
InChI=1S/C142H264O16/c1-18-23-28-33-38-43-48-53-57-61-64-68-73-77-81-86-91-96-101-116(6)106-120(10)110-124(14)137(147)151-115-129-131(145)134(156-139(149)126(16)112-122(12)108-118(8)103-98-93-88-82-76-72-67-60-56-51-46-41-36-31-26-21-4)136(154-130(144)105-100-95-90-85-80-71-52-47-42-37-32-27-22-5)142(153-129)158-141-135(157-140(150)127(17)113-123(13)109-119(9)104-99-94-89-84-79-75-70-66-63-59-55-50-45-40-35-30-25-20-3)132(146)133(128(114-143)152-141)155-138(148)125(15)111-121(11)107-117(7)102-97-92-87-83-78-74-69-65-62-58-54-49-44-39-34-29-24-19-2/h110-113,116-123,128-129,131-136,141-143,145-146H,18-109,114-115H2,1-17H3/b124-110+,125-111+,126-112+,127-113+/t116-,117-,118-,119-,120-,121-,122-,123-,128+,129+,131+,132-,133+,134-,135+,136+,141+,142+/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@H](C)[C@@H]([C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCCCC)O)O)OC(=O)[C@H](C)[C@@H]([C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCCCC)O)OC(=O)CCCCCCCCCCCCCCC)OC(=O)/C(=C/[C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCCCC)/C)O
References
Calculated Physicochemical Properties
Heavy Atoms
158
Rings
2
Aromatic Rings
0
Rotatable Bonds
118
Van der Waals Molecular Volume
2557.32
Topological Polar Surface Area
224.02
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
16
logP
45.65
Molar Refractivity
675.56
Admin
Created at
-
Updated at
18th Nov 2021