Structure Database (LMSD)
Common Name
GT1c(d18:1/18:0)
Systematic Name
Galβ1-3GalNAcβ1-4(NeuAcα2-8NeuAcα2-8NeuAcα2-3)Galβ1-4Glcβ-Cer(d18:1/18:0)
Synonyms
LM ID
LMSP0601AR02
Formula
Exact Mass
Calculate m/z
2128.0675
Sum Composition
Status
Active (generated by computational methods)
No other lipid differing only in stereochemistry/bond geometry found
3D model of GT1c(d18:1/18:0)
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)
WYCLLNVCJJQSIW-OUJXWUFASA-N
InChi (Click to copy)
InChI=1S/C95H165N5O47/c1-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-64(117)100-52(53(112)35-33-31-29-27-25-23-20-18-16-14-12-10-8-2)47-134-87-77(126)75(124)79(62(45-106)137-87)139-89-78(127)85(80(63(46-107)138-89)140-86-68(99-51(6)111)81(71(120)59(42-103)135-86)141-88-76(125)74(123)70(119)58(41-102)136-88)147-95(92(132)133)39-56(115)67(98-50(5)110)84(146-95)73(122)61(44-105)143-94(91(130)131)38-55(114)66(97-49(4)109)83(145-94)72(121)60(43-104)142-93(90(128)129)37-54(113)65(96-48(3)108)82(144-93)69(118)57(116)40-101/h33,35,52-63,65-89,101-107,112-116,118-127H,7-32,34,36-47H2,1-6H3,(H,96,108)(H,97,109)(H,98,110)(H,99,111)(H,100,117)(H,128,129)(H,130,131)(H,132,133)/b35-33+/t52-,53+,54-,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+,82+,83+,84+,85+,86-,87+,88-,89-,93+,94+,95-/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(CCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
147
Rings
7
Aromatic Rings
0
Rotatable Bonds
66
Van der Waals Molecular Volume
2009.91
Topological Polar Surface Area
846.17
Hydrogen Bond Donors
30
Hydrogen Bond Acceptors
52
logP
7.04
Molar Refractivity
525.62
Admin
Created at
-
Updated at
26th Aug 2021