Structure Database (LMSD)

Common Name
SSEA-4 positional isomer(d18:1/20:0)
Systematic Name
NeuAcα2-6Galβ1-3GalNAcβ1-3Galα1-4Galβ1-4Glcβ-Cer(d18:1/20:0)
Synonyms
LM ID
LMSP0601AI03
Formula
Exact Mass
Calculate m/z
1735.960787
Sum Composition
Status
Active (generated by computational methods)

Classification

String Representations

InChiKey (Click to copy)
CLQGYWITCWMWOJ-DDLSMGEBSA-N
InChi (Click to copy)
InChI=1S/C81H145N3O36/c1-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-56(95)84-47(48(92)35-33-31-29-27-25-23-18-16-14-12-10-8-6-2)43-109-76-67(104)64(101)70(53(41-88)113-76)116-78-68(105)65(102)71(54(42-89)114-78)117-79-69(106)74(62(99)52(40-87)112-79)119-75-58(83-46(4)91)72(61(98)51(39-86)111-75)118-77-66(103)63(100)60(97)55(115-77)44-110-81(80(107)108)37-49(93)57(82-45(3)90)73(120-81)59(96)50(94)38-85/h33,35,47-55,57-79,85-89,92-94,96-106H,5-32,34,36-44H2,1-4H3,(H,82,90)(H,83,91)(H,84,95)(H,107,108)/b35-33+/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+,81+/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@]6(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](NC(=O)C)[C@@H](O)C6)C(O)=O)[C@H](O)[C@H](O)[C@H]5O)[C@H]4NC(=O)C)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC

Other Databases

PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 120
Rings 6
Aromatic Rings 0
Rotatable Bonds 57
Van der Waals Molecular Volume 1671.94
Topological Polar Surface Area 632.15
Hydrogen Bond Donors 23
Hydrogen Bond Acceptors 36
logP 9.01
Molar Refractivity 440.55

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Created at
-
Updated at
26th Jul 2021