Structure Database (LMSD)
Systematic Name
Galα1-3Galβ1-4GlcNAcβ1-3(Galα1-3Galβ1-4GlcNAcβ1-6)Galβ1-4GlcNAcβ1-3(Galα1-3Galβ1-4GlcNAcβ1-6)Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/24:0)
Synonyms
LM ID
LMSP0505BU05
Formula
Exact Mass
Calculate m/z
3285.562414
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)
GXJXSEUOHIYYIF-DHSWZBFLSA-N
InChi (Click to copy)
InChI=1S/C142H248N6O78/c1-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-82(168)148-65(66(167)42-40-38-36-34-32-30-21-19-17-15-13-11-9-2)57-197-133-109(190)105(186)121(79(56-161)212-133)220-140-110(191)122(91(172)70(47-152)206-140)221-130-85(145-62(5)164)100(181)119(77(54-159)209-130)218-141-115(196)127(96(177)81(213-141)59-199-129-84(144-61(4)163)98(179)117(75(52-157)208-129)216-138-112(193)124(93(174)72(49-154)204-138)225-135-107(188)103(184)89(170)68(45-150)201-135)223-132-87(147-64(7)166)101(182)120(78(55-160)211-132)219-142-114(195)126(222-131-86(146-63(6)165)99(180)118(76(53-158)210-131)217-139-113(194)125(94(175)73(50-155)205-139)226-136-108(189)104(185)90(171)69(46-151)202-136)95(176)80(214-142)58-198-128-83(143-60(3)162)97(178)116(74(51-156)207-128)215-137-111(192)123(92(173)71(48-153)203-137)224-134-106(187)102(183)88(169)67(44-149)200-134/h40,42,65-81,83-142,149-161,167,169-196H,8-39,41,43-59H2,1-7H3,(H,143,162)(H,144,163)(H,145,164)(H,146,165)(H,147,166)(H,148,168)/b42-40+/t65-,66+,67+,68+,69+,70+,71+,72+,73+,74+,75+,76+,77+,78+,79+,80+,81+,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-,123-,124-,125-,126-,127-,128+,129+,130-,131-,132-,133+,134+,135+,136+,137-,138-,139-,140-,141-,142-/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]6O[C@H](CO)[C@H](O)[C@H](O[C@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[C@H]6O)[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(CCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
References
Calculated Physicochemical Properties
Heavy Atoms
226
Rings
15
Aromatic Rings
0
Rotatable Bonds
88
Van der Waals Molecular Volume
3012.90
Topological Polar Surface Area
1332.21
Hydrogen Bond Donors
48
Hydrogen Bond Acceptors
78
logP
7.37
Molar Refractivity
797.24
Admin
Created at
-
Updated at
26th Jul 2021