In-Silico Structure Database (LMISSD)
Systematic Name
Galβ1-4GlcNAcβ1-3(Fucα1-2Galβ1-4GlcNAcβ1-6)Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/18:0)
LM ID
LMSP0505CL02
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
2131.103551
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)
FGZOOROGTFLQOF-IPRALWHSSA-N
InChi (Click to copy)
InChI=1S/C96H170N4O47/c1-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-60(112)100-50(51(111)35-33-31-29-27-25-23-20-18-16-14-12-10-8-2)44-130-91-78(127)75(124)84(58(43-107)139-91)143-94-79(128)85(67(116)54(39-103)134-94)145-89-63(99-49(6)110)71(120)82(57(42-106)138-89)142-95-80(129)86(146-90-62(98-48(5)109)70(119)81(56(41-105)137-90)141-93-77(126)73(122)65(114)52(37-101)133-93)68(117)59(140-95)45-131-88-61(97-47(4)108)69(118)83(55(40-104)136-88)144-96-87(74(123)66(115)53(38-102)135-96)147-92-76(125)72(121)64(113)46(3)132-92/h33,35,46,50-59,61-96,101-107,111,113-129H,7-32,34,36-45H2,1-6H3,(H,97,108)(H,98,109)(H,99,110)(H,100,112)/b35-33+/t46?,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)
CC1O[C@@H](OC2[C@@H](O[C@H]3C(CO)O[C@H](OCC4O[C@H](O[C@H]5C(CO)O[C@H](O[C@H]6C(O)[C@@H](O[C@H]7C(CO)O[C@H](OC[C@@H](NC(=O)CCCCCCCCCCCCCCCCC)[C@@H](O)/C=C/CCCCCCCCCCCCC)C(O)[C@@H]7O)OC(CO)[C@H]6O)C(NC(C)=O)[C@@H]5O)C(O)[C@H](O[C@H]5OC(CO)[C@H](O[C@H]6OC(CO)[C@@H](O)[C@@H](O)C6O)[C@@H](O)C5NC(C)=O)[C@@H]4O)C(NC(C)=O)[C@@H]3O)OC(CO)[C@@H](O)[C@H]2O)[C@H](O)C(O)[C@H]1O
References
Calculated Physicochemical Properties
Heavy Atoms
147
Rings
9
Aromatic Rings
0
Rotatable Bonds
61
Van der Waals Molecular Volume
2002.05
Topological Polar Surface Area
806.92
Hydrogen Bond Donors
29
Hydrogen Bond Acceptors
47
logP
8.24
Molar Refractivity
530.34