In-Silico Structure Database (LMISSD)
Systematic Name
Galβ1-3(Fucα1-4)GlcNAcβ1-3Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/24:1(15Z))
LM ID
LMSP0505CI07
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1848.049602
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)
OXBHTVQICXPCRV-OEJAHYHASA-N
InChi (Click to copy)
InChI=1S/C88H157N3O37/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-60(101)91-52(53(100)40-38-36-34-32-30-28-19-17-15-13-11-9-7-2)48-115-84-73(112)70(109)77(58(46-96)122-84)124-88-74(113)80(65(104)55(43-93)119-88)127-82-61(89-50(4)98)67(106)76(57(45-95)120-82)123-87-75(114)81(66(105)56(44-94)118-87)128-83-62(90-51(5)99)79(126-86-72(111)69(108)64(103)54(42-92)117-86)78(59(47-97)121-83)125-85-71(110)68(107)63(102)49(3)116-85/h20-21,38,40,49,52-59,61-88,92-97,100,102-114H,6-19,22-37,39,41-48H2,1-5H3,(H,89,98)(H,90,99)(H,91,101)/b21-20-,40-38+/t49?,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-/m0/s1
SMILES (Click to copy)
CC1O[C@@H](O[C@@H]2[C@@H](O[C@H]3OC(CO)[C@@H](O)[C@@H](O)C3O)C(NC(C)=O)[C@H](OC2CO)O[C@H]2C(O)[C@H](OC(CO)[C@H]2O)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)CCCCCCCCCCCCC/C=C\CCCCCCCC)[C@@H](O)/C=C/CCCCCCCCCCCCC)C(O)[C@@H]4O)C3O)C(NC(C)=O)[C@@H]2O)[C@H](O)C(O)[C@H]1O
References
Calculated Physicochemical Properties
Heavy Atoms
128
Rings
7
Aromatic Rings
0
Rotatable Bonds
59
Van der Waals Molecular Volume
1789.47
Topological Polar Surface Area
635.61
Hydrogen Bond Donors
23
Hydrogen Bond Acceptors
37
logP
11.13
Molar Refractivity
474.99