In-Silico Structure Database (LMISSD)
Systematic Name
Galβ1-4GlcNAcβ1-3(GlcNAcβ1-6)Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/26:1(17Z))
LM ID
LMSP0505AN08
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1933.102366
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)
KXGCXWBBDNAUDP-IPEYRNBUSA-N
InChi (Click to copy)
InChI=1S/C92H164N4O38/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-64(107)96-55(56(106)42-40-38-36-34-32-30-19-17-15-13-11-9-7-2)50-121-89-78(118)76(116)83(62(49-102)128-89)132-91-79(119)84(70(110)59(46-99)125-91)133-87-67(95-54(5)105)74(114)82(61(48-101)127-87)131-92-80(120)85(71(111)63(129-92)51-122-86-65(93-52(3)103)72(112)68(108)57(44-97)123-86)134-88-66(94-53(4)104)73(113)81(60(47-100)126-88)130-90-77(117)75(115)69(109)58(45-98)124-90/h20-21,40,42,55-63,65-92,97-102,106,108-120H,6-19,22-39,41,43-51H2,1-5H3,(H,93,103)(H,94,104)(H,95,105)(H,96,107)/b21-20-,42-40+/t55-,56+,57?,58?,59?,60?,61?,62?,63?,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-/m0/s1
SMILES (Click to copy)
CC(=O)NC1[C@@H](OC(CO)[C@@H](O[C@@H]2OC(CO[C@@H]3OC(CO)[C@@H](O)[C@H](O)C3NC(C)=O)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O)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](OC[C@H](NC(=O)CCCCCCCCCCCCCCC/C=C\CCCCCCCC)[C@H](O)/C=C/CCCCCCCCCCCCC)C(O)[C@H]2O)C1O
References
Calculated Physicochemical Properties
Heavy Atoms
134
Rings
7
Aromatic Rings
0
Rotatable Bonds
63
Van der Waals Molecular Volume
1875.82
Topological Polar Surface Area
664.71
Hydrogen Bond Donors
24
Hydrogen Bond Acceptors
38
logP
11.32
Molar Refractivity
497.72