Structure Database (LMSD)
Common Name
GQ1b(d18:1/16:0)
Systematic Name
NeuAcα2-8NeuAcα2-3Galβ1-3GalNAcβ1-4(NeuAcα2-8NeuAcα2-3)Galβ1-4Glcβ-Cer(d18:1/16:0)
Synonyms
LM ID
LMSP0601AV01
Formula
Exact Mass
Calculate m/z
2391.131619
Sum Composition
Status
Active (generated by computational methods)
No other lipid differing only in stereochemistry/bond geometry found
3D model of GQ1b(d18:1/16:0)
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)
XEUDSAUSVFKFKV-SIEYVNCNSA-N
InChi (Click to copy)
InChI=1S/C104H178N6O55/c1-8-10-12-14-16-18-20-22-24-26-28-30-32-34-55(124)54(110-68(131)35-33-31-29-27-25-23-21-19-17-15-13-11-9-2)48-150-94-81(139)80(138)84(66(46-117)153-94)155-96-83(141)92(165-104(100(148)149)39-59(128)72(108-52(6)122)90(163-104)79(137)65(45-116)159-102(98(144)145)37-57(126)70(106-50(4)120)88(161-102)75(133)61(130)41-112)85(67(47-118)154-96)156-93-73(109-53(7)123)86(76(134)62(42-113)151-93)157-95-82(140)91(77(135)63(43-114)152-95)164-103(99(146)147)38-58(127)71(107-51(5)121)89(162-103)78(136)64(44-115)158-101(97(142)143)36-56(125)69(105-49(3)119)87(160-101)74(132)60(129)40-111/h32,34,54-67,69-96,111-118,124-130,132-141H,8-31,33,35-48H2,1-7H3,(H,105,119)(H,106,120)(H,107,121)(H,108,122)(H,109,123)(H,110,131)(H,142,143)(H,144,145)(H,146,147)(H,148,149)/b34-32+/t54-,55+,56-,57-,58-,59-,60+,61+,62+,63+,64+,65+,66+,67+,69+,70+,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-,101+,102+,103-,104-/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[C@]5(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](NC(=O)C)[C@@H](O)C5)C(O)=O)CO)[C@H](NC(=O)C)[C@@H](O)C4)C(O)=O)[C@@H](O)[C@@H](CO)O3)O)CO)[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)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
References
Calculated Physicochemical Properties
Heavy Atoms
165
Rings
8
Aromatic Rings
0
Rotatable Bonds
71
Van der Waals Molecular Volume
2229.29
Topological Polar Surface Area
993.79
Hydrogen Bond Donors
35
Hydrogen Bond Acceptors
61
logP
5.44
Molar Refractivity
581.38
Reactions
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Admin
Created at
-
Updated at
26th Aug 2021