In-Silico Structure Database (LMISSD)
Systematic Name
GlcNAcβ1-3Galβ1-4GlcNAcβ1-3Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/16:0)
LM ID
LMSP0505BF01
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1794.961516
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)
GYMUUUBSXAFBFN-FPCWPVDCSA-N
InChi (Click to copy)
InChI=1S/C82H146N4O38/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-46(97)45(86-54(98)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2)41-111-79-66(107)65(106)72(53(40-93)118-79)121-82-69(110)75(61(102)50(37-90)115-82)124-78-57(85-44(5)96)64(105)71(52(39-92)117-78)120-81-68(109)74(60(101)49(36-89)114-81)123-77-56(84-43(4)95)63(104)70(51(38-91)116-77)119-80-67(108)73(59(100)48(35-88)113-80)122-76-55(83-42(3)94)62(103)58(99)47(34-87)112-76/h30,32,45-53,55-82,87-93,97,99-110H,6-29,31,33-41H2,1-5H3,(H,83,94)(H,84,95)(H,85,96)(H,86,98)/b32-30+/t45-,46+,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](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)C5NC(C)=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@H](O)/C=C/CCCCCCCCCCCCC)C(O)[C@H]2O)C1O
References
Calculated Physicochemical Properties
Heavy Atoms
124
Rings
7
Aromatic Rings
0
Rotatable Bonds
54
Van der Waals Molecular Volume
1705.46
Topological Polar Surface Area
664.71
Hydrogen Bond Donors
24
Hydrogen Bond Acceptors
38
logP
7.64
Molar Refractivity
451.64