Structure Database (LMSD)
Common Name
GT1a(d18:1/20:0)
Systematic Name
NeuAcα2-8NeuAcα2-3Galβ1-3GalNAcβ1-4(NeuAcα2-3)Galβ1-4Glcβ-Cer(d18:1/20:0)
Synonyms
LM ID
LMSP0601AW03
Formula
Exact Mass
Calculate m/z
2156.0988
Sum Composition
Status
Active (generated by computational methods)
No other lipid differing only in stereochemistry/bond geometry found
3D model of GT1a(d18:1/20:0)
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)
SBENYKASZREYMU-DKSDDQIKSA-N
InChi (Click to copy)
InChI=1S/C97H169N5O47/c1-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-66(120)102-54(55(114)37-35-33-31-29-27-25-20-18-16-14-12-10-8-2)49-136-89-77(127)76(126)80(64(47-108)139-89)141-91-79(129)87(149-97(94(134)135)41-57(116)68(99-51(4)111)84(146-97)72(122)60(119)43-104)81(65(48-109)140-91)142-88-70(101-53(6)113)82(73(123)61(44-105)137-88)143-90-78(128)86(74(124)62(45-106)138-90)148-96(93(132)133)40-58(117)69(100-52(5)112)85(147-96)75(125)63(46-107)144-95(92(130)131)39-56(115)67(98-50(3)110)83(145-95)71(121)59(118)42-103/h35,37,54-65,67-91,103-109,114-119,121-129H,7-34,36,38-49H2,1-6H3,(H,98,110)(H,99,111)(H,100,112)(H,101,113)(H,102,120)(H,130,131)(H,132,133)(H,134,135)/b37-35+/t54-,55+,56-,57-,58-,59+,60+,61+,62+,63+,64+,65+,67+,68+,69+,70+,71+,72+,73-,74-,75+,76+,77+,78+,79+,80+,81-,82+,83+,84+,85+,86-,87+,88-,89+,90-,91-,95+,96-,97-/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](O)[C@H](O[C@H]4[C@H](O)[C@@H](O[C@]5(O[C@@]([H])([C@H](O)[C@H](O[C@@]6(C(=O)O)O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](NC(=O)C)[C@@H](O)C6)CO)[C@H](NC(=O)C)[C@@H](O)C5)C(O)=O)[C@@H](O)[C@@H](CO)O4)[C@H]3NC(=O)C)CO)[C@H](O[C@@]3(C(=O)O)O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](NC(=O)C)[C@@H](O)C3)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
149
Rings
7
Aromatic Rings
0
Rotatable Bonds
68
Van der Waals Molecular Volume
2044.51
Topological Polar Surface Area
846.17
Hydrogen Bond Donors
30
Hydrogen Bond Acceptors
52
logP
7.82
Molar Refractivity
534.85
Admin
Created at
-
Updated at
27th Aug 2021