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(d18:1/24:1(15Z))
Synonyms
LM ID
LMSP0505BU07
Formula
Exact Mass
Calculate m/z
3283.546764
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)
FOIHLZZHNGCWPI-WJENDNEDSA-N
InChi (Click to copy)
InChI=1S/C142H246N6O78/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/h22-23,40,42,65-81,83-142,149-161,167,169-196H,8-21,24-39,41,43-59H2,1-7H3,(H,143,162)(H,144,163)(H,145,164)(H,146,165)(H,147,166)(H,148,168)/b23-22-,42-40+/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(CCCCCCCCCCCCC/C=C\CCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
226
Rings
15
Aromatic Rings
0
Rotatable Bonds
87
Van der Waals Molecular Volume
3010.26
Topological Polar Surface Area
1332.21
Hydrogen Bond Donors
48
Hydrogen Bond Acceptors
78
logP
7.15
Molar Refractivity
797.15
Admin
Created at
-
Updated at
26th Jul 2021