In-Silico Structure Database (LMISSD)
Systematic Name
Fucα1-4GlcNAcβ1-3Galβ1-4(Fucα1-3)GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/18:0)
LM ID
LMSP0505CN02
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1749.976437
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)
HDWOGXBBFPTRQE-DPUOLNFTSA-N
InChi (Click to copy)
InChI=1S/C82H147N3O36/c1-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-54(94)85-47(48(93)35-33-31-29-27-25-23-20-18-16-14-12-10-8-2)42-108-78-67(105)64(102)71(52(40-89)115-78)117-81-68(106)75(60(98)49(37-86)111-81)121-77-56(84-46(6)92)73(119-80-66(104)63(101)58(96)44(4)110-80)72(53(41-90)114-77)118-82-69(107)74(59(97)50(38-87)112-82)120-76-55(83-45(5)91)61(99)70(51(39-88)113-76)116-79-65(103)62(100)57(95)43(3)109-79/h33,35,43-44,47-53,55-82,86-90,93,95-107H,7-32,34,36-42H2,1-6H3,(H,83,91)(H,84,92)(H,85,94)/b35-33+/t43?,44?,47-,48+,49?,50?,51?,52?,53?,55?,56?,57+,58+,59-,60-,61+,62?,63?,64+,65-,66-,67?,68?,69?,70+,71+,72+,73+,74-,75-,76-,77-,78+,79+,80+,81-,82-/m0/s1
SMILES (Click to copy)
CC(=O)NC1[C@@H](O[C@H]2OC(C)[C@@H](O)C(O)[C@@H]2O)[C@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@H]4OC(C)[C@@H](O)C(O)[C@@H]4O)[C@H](O)C3NC(C)=O)C2O)C(CO)O[C@H]1O[C@H]1[C@@H](O)C(CO)O[C@@H](O[C@@H]2C(CO)O[C@@H](OC[C@H](NC(=O)CCCCCCCCCCCCCCCCC)[C@H](O)/C=C/CCCCCCCCCCCCC)C(O)[C@H]2O)C1O
References
Calculated Physicochemical Properties
Heavy Atoms
121
Rings
7
Aromatic Rings
0
Rotatable Bonds
53
Van der Waals Molecular Volume
1679.52
Topological Polar Surface Area
615.38
Hydrogen Bond Donors
22
Hydrogen Bond Acceptors
36
logP
9.76
Molar Refractivity
445.48