Structure Database (LMSD)
Common Name
GQ1ba(d18:1/26:1(17Z))
Systematic Name
NeuAcα2-3Galβ1-3(NeuAcα2-6)GalNAcβ1-4(NeuAcα2-8NeuAcα2-3)Galβ1-4Glcβ-Cer(d18:1/26:1(17Z))
Synonyms
LM ID
LMSP0601BJ08
Formula
Exact Mass
Calculate m/z
2529.272469
Sum Composition
Status
Active (generated by computational methods)
3D model of GQ1ba(d18:1/26:1(17Z))
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)
JPKVHNKCPDPDFQ-CCVZCSGXSA-N
InChi (Click to copy)
InChI=1S/C114H196N6O55/c1-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-30-31-33-35-37-39-41-43-45-78(141)120-64(65(133)44-42-40-38-36-34-32-21-19-17-15-13-11-9-2)57-160-104-91(149)90(148)94(75(55-126)163-104)166-106-93(151)102(175-114(110(158)159)49-69(137)82(118-62(6)131)100(173-114)88(146)74(54-125)169-112(108(154)155)47-67(135)80(116-60(4)129)98(171-112)85(143)71(139)51-122)95(76(56-127)164-106)167-103-83(119-63(7)132)96(89(147)77(165-103)58-161-111(107(152)153)46-66(134)79(115-59(3)128)97(170-111)84(142)70(138)50-121)168-105-92(150)101(87(145)73(53-124)162-105)174-113(109(156)157)48-68(136)81(117-61(5)130)99(172-113)86(144)72(140)52-123/h22-23,42,44,64-77,79-106,121-127,133-140,142-151H,8-21,24-41,43,45-58H2,1-7H3,(H,115,128)(H,116,129)(H,117,130)(H,118,131)(H,119,132)(H,120,141)(H,152,153)(H,154,155)(H,156,157)(H,158,159)/b23-22-,44-42+/t64-,65+,66-,67-,68-,69-,70+,71+,72+,73+,74+,75+,76+,77+,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-,111+,112+,113-,114-/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]3O[C@@H]([C@@H]([C@@H]([C@H]3NC(C)=O)O[C@H]3[C@H](O)[C@@H](O[C@]4(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](NC(=O)C)[C@@H](O)C4)C(O)=O)[C@@H](O)[C@@H](CO)O3)O)CO[C@]3(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](NC(=O)C)[C@@H](O)C3)C(O)=O)[C@H](O[C@]3(O[C@@]([H])([C@H](O)[C@H](O[C@]4(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](NC(=O)C)[C@@H](O)C4)C(O)=O)CO)[C@H](NC(=O)C)[C@@H](O)C3)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCC/C=C\CCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
References
Calculated Physicochemical Properties
Heavy Atoms
175
Rings
8
Aromatic Rings
0
Rotatable Bonds
80
Van der Waals Molecular Volume
2399.65
Topological Polar Surface Area
993.79
Hydrogen Bond Donors
35
Hydrogen Bond Acceptors
61
logP
9.11
Molar Refractivity
627.46
Admin
Created at
-
Updated at
27th Aug 2021