Structure Database (LMSD)
Systematic Name
GalNAcβ1-3Galα1-3Galα1-3Galα1-4Galβ1-4Glcβ-Cer(d18:1/22:0)
Synonyms
LM ID
LMSP0502AQ04
Formula
Exact Mass
Calculate m/z
1634.949493
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)
CVEADQNRLVRFBS-MMGWBBAXSA-N
InChi (Click to copy)
InChI=1S/C78H142N2O33/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-25-27-29-31-33-35-37-54(89)80-46(47(88)36-34-32-30-28-26-24-17-15-13-11-9-7-5-2)44-102-74-63(97)61(95)68(52(42-85)107-74)109-75-64(98)62(96)69(53(43-86)108-75)110-76-66(100)71(58(92)50(40-83)104-76)112-78-67(101)72(59(93)51(41-84)106-78)113-77-65(99)70(57(91)49(39-82)105-77)111-73-55(79-45(3)87)60(94)56(90)48(38-81)103-73/h34,36,46-53,55-78,81-86,88,90-101H,4-33,35,37-44H2,1-3H3,(H,79,87)(H,80,89)/b36-34+/t46-,47+,48+,49+,50+,51+,52+,53+,55+,56-,57-,58-,59-,60+,61+,62+,63+,64+,65+,66+,67+,68+,69-,70-,71-,72-,73-,74+,75-,76+,77+,78+/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]6NC(=O)C)[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
113
Rings
6
Aromatic Rings
0
Rotatable Bonds
55
Van der Waals Molecular Volume
1587.95
Topological Polar Surface Area
565.75
Hydrogen Bond Donors
21
Hydrogen Bond Acceptors
33
logP
10.15
Molar Refractivity
420.47
Admin
Created at
-
Updated at
26th Jul 2021