Structure Database (LMSD)
Systematic Name
Galα1-3Galβ1-4GlcNAcβ1-3(Galα1-3Galβ1-4GlcNAcβ1-6)Galβ1-4GlcNAcβ1-3(GlcNAcβ1-6)Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/16:0)
Synonyms
LM ID
LMSP0505BZ01
Formula
Exact Mass
Calculate m/z
2849.331564
Sum Composition
Status
Active (generated by computational methods)
No other lipid differing only in stereochemistry/bond geometry found
3D model of
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
NQPBJQMZOBASPK-BMBVLPPMSA-N
InChi (Click to copy)
InChI=1S/C122H212N6O68/c1-8-10-12-14-16-18-20-22-24-26-28-30-32-34-56(145)55(128-70(146)35-33-31-29-27-25-23-21-19-17-15-13-11-9-2)47-171-115-94(165)91(162)104(67(46-139)184-115)191-120-95(166)105(79(150)60(39-132)179-120)192-112-73(125-52(5)142)87(158)102(65(44-137)181-112)189-121-98(169)108(82(153)68(185-121)48-172-110-71(123-50(3)140)84(155)76(147)57(36-129)174-110)193-114-75(127-54(7)144)88(159)103(66(45-138)183-114)190-122-99(170)109(194-113-74(126-53(6)143)86(157)101(64(43-136)182-113)188-119-97(168)107(81(152)62(41-134)178-119)196-117-93(164)90(161)78(149)59(38-131)176-117)83(154)69(186-122)49-173-111-72(124-51(4)141)85(156)100(63(42-135)180-111)187-118-96(167)106(80(151)61(40-133)177-118)195-116-92(163)89(160)77(148)58(37-130)175-116/h32,34,55-69,71-122,129-139,145,147-170H,8-31,33,35-49H2,1-7H3,(H,123,140)(H,124,141)(H,125,142)(H,126,143)(H,127,144)(H,128,146)/b34-32+/t55-,56+,57+,58+,59+,60+,61+,62+,63+,64+,65+,66+,67+,68+,69+,71+,72+,73+,74+,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]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5NC(=O)C)[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(CCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
References
Calculated Physicochemical Properties
Heavy Atoms
196
Rings
13
Aromatic Rings
0
Rotatable Bonds
74
Van der Waals Molecular Volume
2603.72
Topological Polar Surface Area
1169.77
Hydrogen Bond Donors
42
Hydrogen Bond Acceptors
68
logP
5.17
Molar Refractivity
688.94
Admin
Created at
-
Updated at
26th Jul 2021