Structure Database (LMSD)
Systematic Name
GalNAcβ1-3(Fucα2-3Galβ1-3GalNAcβ1-4)Galα1-4Galβ1-4Glcβ-Cer(d18:1/22:0)
Synonyms
LM ID
LMSP0502BN04
Formula
Exact Mass
Calculate m/z
1822.033952
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)
VYXQCQQZYZFBMK-MTUYLHRMSA-N
InChi (Click to copy)
InChI=1S/C86H155N3O37/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-58(99)89-50(51(98)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2)46-113-83-69(108)67(106)73(55(43-93)118-83)122-84-70(109)68(107)74(56(44-94)119-84)123-86-72(111)78(126-81-59(87-48(4)96)65(104)62(101)52(40-90)115-81)75(57(45-95)120-86)124-82-60(88-49(5)97)76(63(102)53(41-91)116-82)125-85-71(110)77(64(103)54(42-92)117-85)121-79-66(105)61(100)47(3)114-80(79)112/h36,38,47,50-57,59-86,90-95,98,100-112H,6-35,37,39-46H2,1-5H3,(H,87,96)(H,88,97)(H,89,99)/b38-36+/t47-,50-,51+,52+,53+,54+,55+,56+,57+,59+,60+,61+,62-,63-,64-,65+,66+,67+,68+,69+,70+,71+,72+,73+,74-,75-,76+,77-,78+,79-,80+,81-,82-,83+,84-,85-,86+/m0/s1
SMILES (Click to copy)
[C@](CO[C@H]1[C@H](O)[C@@H](O)[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@@H]3[C@H](O)[C@@H](O[C@H]4[C@@H]([C@@H](O)[C@@H](O)[C@@H](CO)O4)NC(C)=O)[C@@H](O[C@H]4[C@@H]([C@@H](O[C@H]5[C@H](O)[C@@H](O[C@@H]6[C@H](O)O[C@@H](C)[C@@H](O)[C@H]6O)[C@@H](O)[C@@H](CO)O5)[C@@H](O)[C@@H](CO)O4)NC(C)=O)[C@@H](CO)O3)[C@@H](CO)O2)[C@@H](CO)O1)([H])(NC(CCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
126
Rings
7
Aromatic Rings
0
Rotatable Bonds
58
Van der Waals Molecular Volume
1757.51
Topological Polar Surface Area
635.61
Hydrogen Bond Donors
23
Hydrogen Bond Acceptors
40
logP
10.58
Molar Refractivity
465.85
Admin
Created at
-
Updated at
5th Aug 2021