In-Silico Structure Database (LMISSD)
Systematic Name
GalNAcβ1-3Galα1-3(GalNAcβ1-4Galβ1-4GlcNAcβ1-6)Galβ1-4Glcβ-Cer(d18:1/22:0)
LM ID
LMSP0506AJ04
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1879.055416
Formula
Main
Classification
Category
Main Class
Sub Class
Sphingolipids [SP]
Neutral glycosphingolipids [SP05]
Galalpha1-3Galbeta1-4Glc- (Isoglobo series) [SP0506]
String Representations
InChiKey (Click to copy)
HQHYIAUMWXWUCY-MWLLWYQYSA-N
InChi (Click to copy)
InChI=1S/C88H158N4O38/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-60(103)92-51(52(102)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2)46-117-85-73(113)71(111)79(57(44-97)123-85)128-88-76(116)81(130-87-75(115)80(66(106)55(42-95)121-87)129-84-62(90-49(4)100)69(109)65(105)54(41-94)120-84)67(107)59(125-88)47-118-82-63(91-50(5)101)70(110)77(56(43-96)122-82)127-86-74(114)72(112)78(58(45-98)124-86)126-83-61(89-48(3)99)68(108)64(104)53(40-93)119-83/h36,38,51-59,61-88,93-98,102,104-116H,6-35,37,39-47H2,1-5H3,(H,89,99)(H,90,100)(H,91,101)(H,92,103)/b38-36+/t51-,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)
CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O[C@@H]5OC(CO)[C@H](O)[C@H](O)C5NC(C)=O)[C@H](O)C4O)[C@H](O)C3NC(C)=O)[C@H](O)[C@H](O[C@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O)C4NC(C)=O)C3O)C2O)[C@H](O)C1O)[C@H](O)/C=C/CCCCCCCCCCCCC
References
Calculated Physicochemical Properties
Heavy Atoms
130
Rings
7
Aromatic Rings
0
Rotatable Bonds
60
Van der Waals Molecular Volume
1809.26
Topological Polar Surface Area
664.71
Hydrogen Bond Donors
24
Hydrogen Bond Acceptors
38
logP
9.98
Molar Refractivity
479.35