In-Silico Structure Database (LMISSD)
Systematic Name
Galα1-3Galβ1-4GlcNAcβ1-3Galβ1-4GlcNAcβ1-3Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/18:0)
LM ID
LMSP0505BV02
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
2147.098466
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)
WVVJCLNGNWYECS-KRECFQCRSA-N
InChi (Click to copy)
InChI=1S/C96H170N4O48/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-60(114)100-49(50(113)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2)45-131-91-75(126)73(124)83(59(44-109)140-91)144-96-78(129)86(67(118)54(39-104)136-96)147-90-62(98-47(4)111)70(121)81(57(42-107)138-90)142-94-76(127)84(65(116)52(37-102)134-94)145-88-61(97-46(3)110)69(120)80(56(41-106)137-88)141-93-77(128)85(66(117)53(38-103)133-93)146-89-63(99-48(5)112)71(122)82(58(43-108)139-89)143-95-79(130)87(68(119)55(40-105)135-95)148-92-74(125)72(123)64(115)51(36-101)132-92/h32,34,49-59,61-96,101-109,113,115-130H,6-31,33,35-45H2,1-5H3,(H,97,110)(H,98,111)(H,99,112)(H,100,114)/b34-32+/t49-,50+,51?,52?,53?,54?,55?,56?,57?,58?,59?,61?,62?,63?,64-,65-,66-,67-,68-,69+,70+,71+,72-,73+,74?,75?,76?,77?,78?,79?,80+,81+,82+,83+,84-,85-,86-,87-,88-,89-,90-,91+,92?,93-,94-,95-,96-/m0/s1
SMILES (Click to copy)
CC(=O)NC1[C@@H](OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@H]5OC(CO)[C@H](O)[C@H](O)C5O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@@H]1O)O[C@H]1[C@@H](O)C(CO)O[C@@H](O[C@@H]2C(CO)O[C@@H](O[C@H]3[C@@H](O)C(CO)O[C@@H](O[C@@H]4C(CO)O[C@@H](OC[C@H](NC(=O)CCCCCCCCCCCCCCCCC)[C@H](O)/C=C/CCCCCCCCCCCCC)C(O)[C@H]4O)C3O)C(NC(C)=O)[C@H]2O)C1O
References
Calculated Physicochemical Properties
Heavy Atoms
148
Rings
9
Aromatic Rings
0
Rotatable Bonds
62
Van der Waals Molecular Volume
2010.84
Topological Polar Surface Area
827.15
Hydrogen Bond Donors
30
Hydrogen Bond Acceptors
48
logP
7.50
Molar Refractivity
532.25