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(d18:1/26:1(17Z))
Synonyms
LM ID
LMSP0505BU08
Formula
Exact Mass
Calculate m/z
3311.578064
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)
PECWNRODGNCYPJ-SRCPATJWSA-N
InChi (Click to copy)
InChI=1S/C144H250N6O78/c1-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-30-31-33-35-37-39-41-43-45-84(170)150-67(68(169)44-42-40-38-36-34-32-21-19-17-15-13-11-9-2)59-199-135-111(192)107(188)123(81(58-163)214-135)222-142-112(193)124(93(174)72(49-154)208-142)223-132-87(147-64(5)166)102(183)121(79(56-161)211-132)220-143-117(198)129(98(179)83(215-143)61-201-131-86(146-63(4)165)100(181)119(77(54-159)210-131)218-140-114(195)126(95(176)74(51-156)206-140)227-137-109(190)105(186)91(172)70(47-152)203-137)225-134-89(149-66(7)168)103(184)122(80(57-162)213-134)221-144-116(197)128(224-133-88(148-65(6)167)101(182)120(78(55-160)212-133)219-141-115(196)127(96(177)75(52-157)207-141)228-138-110(191)106(187)92(173)71(48-153)204-138)97(178)82(216-144)60-200-130-85(145-62(3)164)99(180)118(76(53-158)209-130)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/h22-23,42,44,67-83,85-144,151-163,169,171-198H,8-21,24-41,43,45-61H2,1-7H3,(H,145,164)(H,146,165)(H,147,166)(H,148,167)(H,149,168)(H,150,170)/b23-22-,44-42+/t67-,68+,69+,70+,71+,72+,73+,74+,75+,76+,77+,78+,79+,80+,81+,82+,83+,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-,143-,144-/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(CCCCCCCCCCCCCCC/C=C\CCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
228
Rings
15
Aromatic Rings
0
Rotatable Bonds
89
Van der Waals Molecular Volume
3044.86
Topological Polar Surface Area
1332.21
Hydrogen Bond Donors
48
Hydrogen Bond Acceptors
78
logP
7.93
Molar Refractivity
806.38
Admin
Created at
-
Updated at
26th Jul 2021