Structure Database (LMSD)
Systematic Name
GalNAcβ1-3(Fucα2-3Galβ1-3GalNAcβ1-4)Galα1-4Galβ1-4Glcβ-Cer(d18:1/18:0)
Synonyms
LM ID
LMSP0502BN02
Formula
Exact Mass
Calculate m/z
1765.971352
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)
NCUKWORLQJOFFJ-UPWJCHJGSA-N
InChi (Click to copy)
InChI=1S/C82H147N3O37/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-54(95)85-46(47(94)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2)42-109-79-65(104)63(102)69(51(39-89)114-79)118-80-66(105)64(103)70(52(40-90)115-80)119-82-68(107)74(122-77-55(83-44(4)92)61(100)58(97)48(36-86)111-77)71(53(41-91)116-82)120-78-56(84-45(5)93)72(59(98)49(37-87)112-78)121-81-67(106)73(60(99)50(38-88)113-81)117-75-62(101)57(96)43(3)110-76(75)108/h32,34,43,46-53,55-82,86-91,94,96-108H,6-31,33,35-42H2,1-5H3,(H,83,92)(H,84,93)(H,85,95)/b34-32+/t43-,46-,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-,79+,80-,81-,82+/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(CCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
122
Rings
7
Aromatic Rings
0
Rotatable Bonds
54
Van der Waals Molecular Volume
1688.31
Topological Polar Surface Area
635.61
Hydrogen Bond Donors
23
Hydrogen Bond Acceptors
40
logP
9.02
Molar Refractivity
447.38
Admin
Created at
-
Updated at
5th Aug 2021