Structure Database (LMSD)
Common Name
GT3(d18:1/24:0)
Systematic Name
NeuAcα2-8NeuAcα2-8NeuAcα2-3Galβ1-4Glcβ-Cer(d18:1/24:0)
Synonyms
LM ID
LMSP0601AL05
Formula
Exact Mass
Calculate m/z
1847.029201
Sum Composition
Status
Active (generated by computational methods)
3D model of GT3(d18:1/24:0)
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)
ICQZPJSNUVRBHH-YCZLYTGJSA-N
InChi (Click to copy)
InChI=1S/C87H154N4O37/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-64(105)91-54(55(100)40-38-36-34-32-30-28-19-17-15-13-11-9-7-2)50-119-80-73(111)72(110)75(63(49-96)121-80)122-81-74(112)79(69(107)60(46-93)120-81)128-87(84(117)118)44-58(103)67(90-53(5)99)78(127-87)71(109)62(48-95)124-86(83(115)116)43-57(102)66(89-52(4)98)77(126-86)70(108)61(47-94)123-85(82(113)114)42-56(101)65(88-51(3)97)76(125-85)68(106)59(104)45-92/h38,40,54-63,65-81,92-96,100-104,106-112H,6-37,39,41-50H2,1-5H3,(H,88,97)(H,89,98)(H,90,99)(H,91,105)(H,113,114)(H,115,116)(H,117,118)/b40-38+/t54-,55+,56-,57-,58-,59+,60+,61+,62+,63+,65+,66+,67+,68+,69-,70+,71+,72+,73+,74+,75+,76+,77+,78+,79-,80+,81-,85+,86+,87-/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@]3(O[C@@]([H])([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)CO)[C@H](NC(=O)C)[C@@H](O)C3)C(O)=O)[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
128
Rings
5
Aromatic Rings
0
Rotatable Bonds
65
Van der Waals Molecular Volume
1799.97
Topological Polar Surface Area
674.86
Hydrogen Bond Donors
24
Hydrogen Bond Acceptors
41
logP
10.15
Molar Refractivity
470.36
Reactions
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Admin
Created at
-
Updated at
25th Aug 2021