Structure Database (LMSD)

Common Name
GT3(d18:1/26:0)
Systematic Name
NeuAcα2-8NeuAcα2-8NeuAcα2-3Galβ1-4Glcβ-Cer(d18:1/26:0)
Synonyms
LM ID
LMSP0601AL06
Formula
Exact Mass
Calculate m/z
1875.060501
Sum Composition
Status
Active (generated by computational methods)

Classification

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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Reactions graph legend

String Representations

InChiKey (Click to copy)
LEEUMACJUAATKX-UEWKBPDFSA-N
InChi (Click to copy)
InChI=1S/C89H158N4O37/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-66(107)93-56(57(102)42-40-38-36-34-32-30-19-17-15-13-11-9-7-2)52-121-82-75(113)74(112)77(65(51-98)123-82)124-83-76(114)81(71(109)62(48-95)122-83)130-89(86(119)120)46-60(105)69(92-55(5)101)80(129-89)73(111)64(50-97)126-88(85(117)118)45-59(104)68(91-54(4)100)79(128-88)72(110)63(49-96)125-87(84(115)116)44-58(103)67(90-53(3)99)78(127-87)70(108)61(106)47-94/h40,42,56-65,67-83,94-98,102-106,108-114H,6-39,41,43-52H2,1-5H3,(H,90,99)(H,91,100)(H,92,101)(H,93,107)(H,115,116)(H,117,118)(H,119,120)/b42-40+/t56-,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-,87+,88+,89-/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(CCCCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC

Other Databases

PubChem CID
SwissLipids ID

Calculated Physicochemical Properties

Heavy Atoms 130
Rings 5
Aromatic Rings 0
Rotatable Bonds 67
Van der Waals Molecular Volume 1834.57
Topological Polar Surface Area 674.86
Hydrogen Bond Donors 24
Hydrogen Bond Acceptors 41
logP 10.93
Molar Refractivity 479.59

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Created at
-
Updated at
25th Aug 2021