Structure Database (LMSD)
Systematic Name
Fucα2-3GlcNAcβ1-6GalNAcβ1-3Galα1-4Galβ1-4Glcβ-Cer(d18:1/22:0)
Synonyms
LM ID
LMSP0502BH04
Formula
Exact Mass
Calculate m/z
1659.981127
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
Main
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
BVQQMNHBHDQLKP-XVKLVPTBSA-N
InChi (Click to copy)
InChI=1S/C80H145N3O32/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-56(91)83-49(50(90)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2)44-104-78-67(100)65(98)70(53(42-86)109-78)113-79-68(101)66(99)71(54(43-87)110-79)114-80-69(102)73(62(95)52(41-85)108-80)115-77-57(81-47(4)88)63(96)60(93)55(111-77)45-105-76-58(82-48(5)89)72(61(94)51(40-84)107-76)112-74-64(97)59(92)46(3)106-75(74)103/h36,38,46,49-55,57-80,84-87,90,92-103H,6-35,37,39-45H2,1-5H3,(H,81,88)(H,82,89)(H,83,91)/b38-36+/t46-,49-,50+,51+,52+,53+,54+,55+,57+,58+,59+,60-,61+,62-,63+,64+,65+,66+,67+,68+,69+,70+,71-,72+,73-,74-,75+,76+,77-,78+,79-,80+/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[C@H]5[C@@H]([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)NC(=O)C)O4)NC(C)=O)[C@@H](O)[C@@H](CO)O3)[C@@H](CO)O2)[C@@H](CO)O1)([H])(NC(CCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
References
Calculated Physicochemical Properties
Heavy Atoms
115
Rings
6
Aromatic Rings
0
Rotatable Bonds
55
Van der Waals Molecular Volume
1622.12
Topological Polar Surface Area
554.39
Hydrogen Bond Donors
20
Hydrogen Bond Acceptors
35
logP
11.04
Molar Refractivity
430.16
Admin
Created at
-
Updated at
4th Aug 2021