Structure Database (LMSD)
Systematic Name
NeuGcα2-3Galβ1-3GalNAcβ1-4(NeuAcα2-3)Galβ1-4Glcβ-Cer(d18:1/20:0)
Synonyms
LM ID
LMSP0601CV03
Formula
Exact Mass
Calculate m/z
1880.998296
Sum Composition
Status
Active (generated by computational methods)
3D model of
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
String Representations
InChiKey (Click to copy)
CKNFNJPSVMZKLW-DPSVQACOSA-N
InChi (Click to copy)
InChI=1S/C86H152N4O40/c1-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-59(105)89-49(50(100)35-33-31-29-27-25-23-18-16-14-12-10-8-6-2)46-119-80-69(112)68(111)72(57(43-95)122-80)124-82-71(114)78(130-86(84(117)118)37-51(101)61(87-47(3)98)75(127-86)64(107)53(103)39-91)73(58(44-96)123-82)125-79-63(88-48(4)99)74(66(109)55(41-93)120-79)126-81-70(113)77(67(110)56(42-94)121-81)129-85(83(115)116)38-52(102)62(90-60(106)45-97)76(128-85)65(108)54(104)40-92/h33,35,49-58,61-82,91-97,100-104,107-114H,5-32,34,36-46H2,1-4H3,(H,87,98)(H,88,99)(H,89,105)(H,90,106)(H,115,116)(H,117,118)/b35-33+/t49-,50+,51-,52-,53+,54+,55+,56+,57+,58+,61+,62+,63+,64+,65+,66-,67-,68+,69+,70+,71+,72+,73-,74+,75+,76+,77-,78+,79-,80+,81-,82-,85-,86-/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@]5(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](NC(=O)CO)[C@@H](O)C5)C(O)=O)[C@H]4O)[C@H]3NC(=O)C)[C@H](O[C@]3(O[C@@]([H])([C@H](O)[C@H](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(CCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
130
Rings
6
Aromatic Rings
0
Rotatable Bonds
62
Van der Waals Molecular Volume
1799.32
Topological Polar Surface Area
718.78
Hydrogen Bond Donors
26
Hydrogen Bond Acceptors
40
logP
7.90
Molar Refractivity
471.76
Admin
Created at
-
Updated at
26th Jul 2021