Structure Database (LMSD)
Systematic Name
Fucα2-3GlcNAcβ1-6GalNAcβ1-3Galα1-4Galβ1-4Glcβ-Cer(d18:1/24:0)
Synonyms
LM ID
LMSP0502BH05
Formula
Exact Mass
Calculate m/z
1688.012427
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)
KIKQVMFUMONTEE-AKBRJZLPSA-N
InChi (Click to copy)
InChI=1S/C82H149N3O32/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-58(93)85-51(52(92)40-38-36-34-32-30-28-19-17-15-13-11-9-7-2)46-106-80-69(102)67(100)72(55(44-88)111-80)115-81-70(103)68(101)73(56(45-89)112-81)116-82-71(104)75(64(97)54(43-87)110-82)117-79-59(83-49(4)90)65(98)62(95)57(113-79)47-107-78-60(84-50(5)91)74(63(96)53(42-86)109-78)114-76-66(99)61(94)48(3)108-77(76)105/h38,40,48,51-57,59-82,86-89,92,94-105H,6-37,39,41-47H2,1-5H3,(H,83,90)(H,84,91)(H,85,93)/b40-38+/t48-,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+/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(CCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
117
Rings
6
Aromatic Rings
0
Rotatable Bonds
57
Van der Waals Molecular Volume
1656.72
Topological Polar Surface Area
554.39
Hydrogen Bond Donors
20
Hydrogen Bond Acceptors
35
logP
11.82
Molar Refractivity
439.40
Admin
Created at
-
Updated at
4th Aug 2021