In-Silico Structure Database (LMISSD)
Systematic Name
Galβ1-3(Fucα1-4)GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/18:0)
LM ID
LMSP0504AC02
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1400.839153
Formula
Main
Classification
Category
Main Class
Sub Class
Sphingolipids [SP]
Neutral glycosphingolipids [SP05]
Galbeta1-3GlcNAcbeta1-3Galbeta1-4Glc- (Lacto series) [SP0504]
String Representations
InChiKey (Click to copy)
MSQGWEMFOCLLBD-RLCJVFCTSA-N
InChi (Click to copy)
InChI=1S/C68H124N2O27/c1-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-48(77)70-42(43(76)33-31-29-27-25-23-21-18-16-14-12-10-8-6-2)39-88-65-58(86)55(83)60(46(37-73)93-65)94-68-59(87)63(52(80)45(36-72)91-68)97-64-49(69-41(4)75)62(96-67-57(85)54(82)51(79)44(35-71)90-67)61(47(38-74)92-64)95-66-56(84)53(81)50(78)40(3)89-66/h31,33,40,42-47,49-68,71-74,76,78-87H,5-30,32,34-39H2,1-4H3,(H,69,75)(H,70,77)/b33-31+/t40?,42-,43+,44?,45?,46?,47?,49?,50+,51-,52-,53?,54-,55+,56-,57?,58?,59?,60+,61+,62+,63-,64-,65+,66+,67-,68-/m0/s1
SMILES (Click to copy)
CC(=O)NC1[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O)C2O)[C@H](O[C@H]2OC(C)[C@@H](O)C(O)[C@@H]2O)C(CO)O[C@H]1O[C@@H]1C(O)[C@H](O[C@H]2[C@H](O)C(O)[C@H](OC[C@H](NC(=O)CCCCCCCCCCCCCCCCC)[C@H](O)/C=C/CCCCCCCCCCCCC)OC2CO)OC(CO)[C@@H]1O
References
Calculated Physicochemical Properties
Heavy Atoms
97
Rings
5
Aromatic Rings
0
Rotatable Bonds
47
Van der Waals Molecular Volume
1374.57
Topological Polar Surface Area
464.30
Hydrogen Bond Donors
17
Hydrogen Bond Acceptors
27
logP
9.79
Molar Refractivity
364.41