Structure Database (LMSD)
Systematic Name
GalNAcβ1-3(GalNAcβ1-4)Galα1-4Galβ1-4Glcβ-Cer(d18:1/18:0)
Synonyms
LM ID
LMSP0502BC02
Formula
Exact Mass
Calculate m/z
1457.860617
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)
BAQOQCBVFQOLDT-VQOCUJJWSA-N
InChi (Click to copy)
InChI=1S/C70H127N3O28/c1-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-50(82)73-43(44(81)33-31-29-27-25-23-21-18-16-14-12-10-8-6-2)40-92-68-59(89)57(87)62(47(37-76)95-68)98-69-60(90)58(88)63(48(38-77)96-69)99-70-61(91)65(101-67-52(72-42(4)80)56(86)54(84)46(36-75)94-67)64(49(39-78)97-70)100-66-51(71-41(3)79)55(85)53(83)45(35-74)93-66/h31,33,43-49,51-70,74-78,81,83-91H,5-30,32,34-40H2,1-4H3,(H,71,79)(H,72,80)(H,73,82)/b33-31+/t43-,44+,45+,46+,47+,48+,49+,51+,52+,53-,54-,55+,56+,57+,58+,59+,60+,61+,62+,63-,64-,65+,66-,67-,68+,69-,70+/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]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4NC(=O)C)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4NC(=O)C)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
101
Rings
5
Aromatic Rings
0
Rotatable Bonds
49
Van der Waals Molecular Volume
1426.32
Topological Polar Surface Area
493.40
Hydrogen Bond Donors
18
Hydrogen Bond Acceptors
28
logP
9.19
Molar Refractivity
377.91
Admin
Created at
-
Updated at
26th Jul 2021