In-Silico Structure Database (LMISSD)
Systematic Name
GlcNAcβ1-4Manβ1-4Glcβ-Cer(d18:1/18:0)
LM ID
LMSP0508AA02
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1092.728418
Formula
Main
Classification
Category
Main Class
Sub Class
Sphingolipids [SP]
Neutral glycosphingolipids [SP05]
GlcNAcbeta1-3Manbeta1-4Glc- (Arthro series) [SP0508]
String Representations
InChiKey (Click to copy)
FOCMISOLVPZNSV-ZGKGZDRLSA-N
InChi (Click to copy)
InChI=1S/C56H104N2O18/c1-4-6-8-10-12-14-16-18-19-21-23-25-27-29-31-33-44(64)58-39(40(63)32-30-28-26-24-22-20-17-15-13-11-9-7-5-2)37-71-55-50(69)48(67)53(42(35-60)73-55)76-56-51(70)49(68)52(43(36-61)74-56)75-54-45(57-38(3)62)47(66)46(65)41(34-59)72-54/h30,32,39-43,45-56,59-61,63,65-70H,4-29,31,33-37H2,1-3H3,(H,57,62)(H,58,64)/b32-30+/t39-,40+,41?,42?,43?,45?,46+,47+,48+,49+,50?,51?,52+,53+,54-,55+,56-/m0/s1
SMILES (Click to copy)
CC(=O)NC1[C@@H](O)[C@H](O)C(CO)O[C@H]1O[C@H]1[C@H](O)C(O)[C@@H](OC1CO)O[C@H]1[C@H](O)C(O)[C@H](OC[C@H](NC(=O)CCCCCCCCCCCCCCCCC)[C@H](O)/C=C/CCCCCCCCCCCCC)OC1CO
References
Calculated Physicochemical Properties
Heavy Atoms
76
Rings
3
Aromatic Rings
0
Rotatable Bonds
42
Van der Waals Molecular Volume
1112.58
Topological Polar Surface Area
322.09
Hydrogen Bond Donors
12
Hydrogen Bond Acceptors
18
logP
9.97
Molar Refractivity
294.95