Structure Database (LMSD)
Common Name
GT1c(d18:1/22:0)
Systematic Name
Galβ1-3GalNAcβ1-4(NeuAcα2-8NeuAcα2-8NeuAcα2-3)Galβ1-4Glcβ-Cer(d18:1/22:0)
Synonyms
LM ID
LMSP0601AR04
Formula
Exact Mass
Calculate m/z
2184.1301
Sum Composition
Status
Active (generated by computational methods)
No other lipid differing only in stereochemistry/bond geometry found
3D model of GT1c(d18:1/22:0)
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)
DLUXRQZDMDCEQQ-SSLRXPOYSA-N
InChi (Click to copy)
InChI=1S/C99H173N5O47/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-28-30-32-34-36-38-40-68(121)104-56(57(116)39-37-35-33-31-29-27-20-18-16-14-12-10-8-2)51-138-91-81(130)79(128)83(66(49-110)141-91)143-93-82(131)89(84(67(50-111)142-93)144-90-72(103-55(6)115)85(75(124)63(46-107)139-90)145-92-80(129)78(127)74(123)62(45-106)140-92)151-99(96(136)137)43-60(119)71(102-54(5)114)88(150-99)77(126)65(48-109)147-98(95(134)135)42-59(118)70(101-53(4)113)87(149-98)76(125)64(47-108)146-97(94(132)133)41-58(117)69(100-52(3)112)86(148-97)73(122)61(120)44-105/h37,39,56-67,69-93,105-111,116-120,122-131H,7-36,38,40-51H2,1-6H3,(H,100,112)(H,101,113)(H,102,114)(H,103,115)(H,104,121)(H,132,133)(H,134,135)(H,136,137)/b39-37+/t56-,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-,97+,98+,99-/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@@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[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(CCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
151
Rings
7
Aromatic Rings
0
Rotatable Bonds
70
Van der Waals Molecular Volume
2079.11
Topological Polar Surface Area
846.17
Hydrogen Bond Donors
30
Hydrogen Bond Acceptors
52
logP
8.60
Molar Refractivity
544.09
Admin
Created at
-
Updated at
26th Aug 2021