Structure Database (LMSD)

Systematic Name
GalNAcβ1-3Galα1-3Galα1-3Galα1-3Galα1-4Galβ1-4Glcβ-Cer(d18:1/22:0)
Synonyms
LM ID
LMSP0502AR04
Formula
Exact Mass
Calculate m/z
1797.002318
Sum Composition
Status
Active (generated by computational methods)

Classification

String Representations

InChiKey (Click to copy)
UTNATQQZALHXBJ-NHSAKRJUSA-N
InChi (Click to copy)
InChI=1S/C84H152N2O38/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-25-27-29-31-33-35-37-56(96)86-47(48(95)36-34-32-30-28-26-24-17-15-13-11-9-7-5-2)45-111-79-66(105)64(103)72(54(43-92)117-79)119-80-67(106)65(104)73(55(44-93)118-80)120-81-69(108)75(60(99)51(40-89)113-81)122-83-71(110)77(62(101)53(42-91)115-83)124-84-70(109)76(61(100)52(41-90)116-84)123-82-68(107)74(59(98)50(39-88)114-82)121-78-57(85-46(3)94)63(102)58(97)49(38-87)112-78/h34,36,47-55,57-84,87-93,95,97-110H,4-33,35,37-45H2,1-3H3,(H,85,94)(H,86,96)/b36-34+/t47-,48+,49+,50+,51+,52+,53+,54+,55+,57+,58-,59-,60-,61-,62-,63+,64+,65+,66+,67+,68+,69+,70+,71+,72+,73-,74-,75-,76-,77-,78-,79+,80-,81+,82+,83+,84+/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](CO)[C@H](O)[C@H](O[C@H]4O[C@H](CO)[C@H](O)[C@H](O[C@H]5O[C@H](CO)[C@H](O)[C@H](O[C@H]6O[C@H](CO)[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7NC(=O)C)[C@H]6O)[C@H]5O)[C@H]4O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC

Other Databases

PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 124
Rings 7
Aromatic Rings 0
Rotatable Bonds 58
Van der Waals Molecular Volume 1723.34
Topological Polar Surface Area 646.97
Hydrogen Bond Donors 24
Hydrogen Bond Acceptors 38
logP 9.69
Molar Refractivity 456.15

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Created at
-
Updated at
26th Jul 2021