Structure Database (LMSD)
Systematic Name
Galα1-3Galβ1-4GlcNAcβ1-3(Galα1-3Galβ1-4GlcNAcβ1-6)Galβ1-4GlcNAcβ1-3Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/24:0)
Synonyms
LM ID
LMSP0505BY05
Formula
Exact Mass
Calculate m/z
2758.37739
Sum Composition
Status
Active (generated by computational methods)
3D model of
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
OQVBOKGCWCDRLF-VLYIIJCYSA-N
InChi (Click to copy)
InChI=1S/C122H215N5O63/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-74(144)127-60(61(143)41-39-37-35-33-31-29-20-18-16-14-12-10-8-2)54-167-115-95(161)92(158)105(72(53-138)179-115)185-121-97(163)107(82(148)65(46-131)174-121)187-112-76(124-57(4)140)87(153)102(69(50-135)176-112)182-118-96(162)106(81(147)64(45-130)171-118)186-113-77(125-58(5)141)89(155)104(71(52-137)177-113)184-122-100(166)110(188-114-78(126-59(6)142)88(154)103(70(51-136)178-114)183-120-99(165)109(84(150)67(48-133)173-120)190-117-94(160)91(157)80(146)63(44-129)170-117)85(151)73(180-122)55-168-111-75(123-56(3)139)86(152)101(68(49-134)175-111)181-119-98(164)108(83(149)66(47-132)172-119)189-116-93(159)90(156)79(145)62(43-128)169-116/h39,41,60-73,75-122,128-138,143,145-166H,7-38,40,42-55H2,1-6H3,(H,123,139)(H,124,140)(H,125,141)(H,126,142)(H,127,144)/b41-39+/t60-,61+,62+,63+,64+,65+,66+,67+,68+,69+,70+,71+,72+,73+,75+,76+,77+,78+,79-,80-,81-,82-,83-,84-,85-,86+,87+,88+,89+,90-,91-,92+,93+,94+,95+,96+,97+,98+,99+,100+,101+,102+,103+,104+,105+,106-,107-,108-,109-,110-,111+,112-,113-,114-,115+,116+,117+,118-,119-,120-,121-,122-/m0/s1
SMILES (Click to copy)
[C@](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO[C@@H]7O[C@H](CO)[C@@H](O[C@@H]8O[C@H](CO)[C@H](O)[C@H](O[C@H]9O[C@H](CO)[C@H](O)[C@H](O)[C@H]9O)[C@H]8O)[C@H](O)[C@H]7NC(=O)C)[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O[C@@H]8O[C@H](CO)[C@H](O)[C@H](O[C@H]9O[C@H](CO)[C@H](O)[C@H](O)[C@H]9O)[C@H]8O)[C@H](O)[C@H]7NC(=O)C)[C@H]6O)[C@H](O)[C@H]5NC(=O)C)[C@H]4O)[C@H](O)[C@H]3NC(=O)C)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
190
Rings
12
Aromatic Rings
0
Rotatable Bonds
78
Van der Waals Molecular Volume
2563.77
Topological Polar Surface Area
1079.68
Hydrogen Bond Donors
39
Hydrogen Bond Acceptors
63
logP
8.61
Molar Refractivity
678.60
Admin
Created at
-
Updated at
26th Jul 2021