In-Silico Structure Database (LMISSD)
Systematic Name
Galα1-3(Fucα1-2)Galβ1-4Glcβ-Cer(d18:1/22:0)
LM ID
LMSP0505DI04
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1253.822379
Formula
Main
Classification
Category
Main Class
Sub Class
Sphingolipids [SP]
Neutral glycosphingolipids [SP05]
Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glc- (Neolacto series) [SP0505]
String Representations
InChiKey (Click to copy)
WBJWVQBDHZBOAM-SNGQYYOQSA-N
InChi (Click to copy)
InChI=1S/C64H119NO22/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-25-27-29-31-33-35-37-48(70)65-43(44(69)36-34-32-30-28-26-24-17-15-13-11-9-7-5-2)41-80-61-57(79)54(76)58(47(40-68)84-61)85-64-60(87-62-55(77)52(74)49(71)42(3)81-62)59(51(73)46(39-67)83-64)86-63-56(78)53(75)50(72)45(38-66)82-63/h34,36,42-47,49-64,66-69,71-79H,4-33,35,37-41H2,1-3H3,(H,65,70)/b36-34+/t42?,43-,44+,45?,46?,47?,49+,50-,51-,52?,53-,54+,55-,56?,57?,58+,59-,60?,61+,62+,63?,64-/m0/s1
SMILES (Click to copy)
CC1O[C@@H](OC2[C@H](O[C@@H]3OC(CO)[C@@H](O)[C@@H](O)C3O)[C@H](O)C(CO)O[C@@H]2O[C@H]2C(CO)O[C@H](OC[C@@H](NC(=O)CCCCCCCCCCCCCCCCCCCCC)[C@@H](O)/C=C/CCCCCCCCCCCCC)C(O)[C@@H]2O)[C@H](O)C(O)[C@H]1O
References
Calculated Physicochemical Properties
Heavy Atoms
87
Rings
4
Aromatic Rings
0
Rotatable Bonds
47
Van der Waals Molecular Volume
1265.42
Topological Polar Surface Area
374.21
Hydrogen Bond Donors
14
Hydrogen Bond Acceptors
22
logP
11.67
Molar Refractivity
335.60