Structure Database (LMSD)
Common Name
GT1b(d18:1/16:0)
Systematic Name
NeuAcα2-3Galβ1-3GalNAcβ1-4(NeuAcα2-8NeuAcα2-3)Galβ1-4Glcβ-Cer(d18:1/16:0)
Synonyms
LM ID
LMSP0601AT01
Formula
Exact Mass
Calculate m/z
2100.0362
Sum Composition
Status
Active (generated by computational methods)
3D model of GT1b(d18:1/16:0)
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
Reactions
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Reactions are shown if the E.C. number of the enzyme catalysing it is annotated in the UniProt database for a species belonging to the selected taxonomic class.
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String Representations
InChiKey (Click to copy)
CJPWFIGSHQTLPI-PTCYNHHISA-N
InChi (Click to copy)
InChI=1S/C93H161N5O47/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-51(110)50(98-62(116)34-32-30-28-26-24-22-20-18-16-14-12-10-8-2)45-132-85-73(123)72(122)76(60(43-104)135-85)137-87-75(125)83(145-93(90(130)131)37-54(113)65(96-48(5)108)81(143-93)71(121)59(42-103)140-91(88(126)127)35-52(111)63(94-46(3)106)79(141-91)67(117)55(114)38-99)77(61(44-105)136-87)138-84-66(97-49(6)109)78(69(119)57(40-101)133-84)139-86-74(124)82(70(120)58(41-102)134-86)144-92(89(128)129)36-53(112)64(95-47(4)107)80(142-92)68(118)56(115)39-100/h31,33,50-61,63-87,99-105,110-115,117-125H,7-30,32,34-45H2,1-6H3,(H,94,106)(H,95,107)(H,96,108)(H,97,109)(H,98,116)(H,126,127)(H,128,129)(H,130,131)/b33-31+/t50-,51+,52-,53-,54-,55+,56+,57+,58+,59+,60+,61+,63+,64+,65+,66+,67+,68+,69-,70-,71+,72+,73+,74+,75+,76+,77-,78+,79+,80+,81+,82-,83+,84-,85+,86-,87-,91+,92-,93-/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@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
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
145
Rings
7
Aromatic Rings
0
Rotatable Bonds
64
Van der Waals Molecular Volume
1975.31
Topological Polar Surface Area
846.17
Hydrogen Bond Donors
30
Hydrogen Bond Acceptors
52
logP
6.26
Molar Refractivity
516.39
Admin
Created at
-
Updated at
26th Aug 2021