Structure Database (LMSD)
Systematic Name
Galβ1-3GlcNAcβ1-3Galβ1-3GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/18:0)
Synonyms
LM ID
LMSP0504AL02
Formula
Exact Mass
Calculate m/z
1619.913442
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)
IUSROYPCLHMALP-AQHRDKJBSA-N
InChi (Click to copy)
InChI=1S/C76H137N3O33/c1-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-52(89)79-44(45(88)33-31-29-27-25-23-21-18-16-14-12-10-8-6-2)41-101-73-63(98)61(96)66(51(40-85)107-73)108-75-64(99)69(58(93)49(38-83)105-75)111-72-54(78-43(4)87)68(57(92)48(37-82)103-72)110-76-65(100)70(59(94)50(39-84)106-76)112-71-53(77-42(3)86)67(56(91)47(36-81)102-71)109-74-62(97)60(95)55(90)46(35-80)104-74/h31,33,44-51,53-76,80-85,88,90-100H,5-30,32,34-41H2,1-4H3,(H,77,86)(H,78,87)(H,79,89)/b33-31+/t44-,45+,46+,47+,48+,49+,50+,51+,53+,54+,55-,56+,57+,58-,59-,60-,61+,62+,63+,64+,65+,66+,67+,68+,69-,70-,71-,72-,73+,74-,75-,76-/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](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]6O)[C@H]5NC(=O)C)[C@H]4O)[C@H]3NC(=O)C)[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
112
Rings
6
Aromatic Rings
0
Rotatable Bonds
52
Van der Waals Molecular Volume
1561.71
Topological Polar Surface Area
574.62
Hydrogen Bond Donors
21
Hydrogen Bond Acceptors
33
logP
8.73
Molar Refractivity
413.60
Admin
Created at
-
Updated at
26th Jul 2021