Structure Database (LMSD)
Systematic Name
Fucα2-3Galβ1-3GalNAcβ1-4Galα1-4Galβ1-4Glcβ-Cer(d18:1/20:0)
Synonyms
LM ID
LMSP0502BM03
Formula
Exact Mass
Calculate m/z
1590.923278
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)
QQNNAHXYUYVFCI-YHVTZQPUSA-N
InChi (Click to copy)
InChI=1S/C76H138N2O32/c1-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-52(86)78-45(46(85)35-33-31-29-27-25-23-18-16-14-12-10-8-6-2)42-99-73-61(94)58(91)66(49(39-81)103-73)108-75-63(96)60(93)67(51(41-83)105-75)109-74-62(95)59(92)65(50(40-82)104-74)107-72-53(77-44(4)84)68(55(88)47(37-79)101-72)110-76-64(97)69(56(89)48(38-80)102-76)106-70-57(90)54(87)43(3)100-71(70)98/h33,35,43,45-51,53-76,79-83,85,87-98H,5-32,34,36-42H2,1-4H3,(H,77,84)(H,78,86)/b35-33+/t43-,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)
O(C[C@]([H])(NC(CCCCCCCCCCCCCCCCCCC)=O)[C@@](O)([H])/C=C/CCCCCCCCCCCCC)[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](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(=O)C)[C@@H](CO)O3)[C@@H](CO)O2)[C@@H](CO)O1
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
110
Rings
6
Aromatic Rings
0
Rotatable Bonds
52
Van der Waals Molecular Volume
1544.56
Topological Polar Surface Area
545.52
Hydrogen Bond Donors
20
Hydrogen Bond Acceptors
34
logP
10.11
Molar Refractivity
409.33
Admin
Created at
-
Updated at
4th Aug 2021