In-Silico Structure Database (LMISSD)
Systematic Name
Fucα1-2Galβ1-4(Fucα1-3)GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/24:0)
LM ID
LMSP0505AG05
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1630.990963
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)
QQDXXYSRLMLZGV-DRUOBPLYSA-N
InChi (Click to copy)
InChI=1S/C80H146N2O31/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-56(89)82-50(51(88)40-38-36-34-32-30-28-19-17-15-13-11-9-7-2)46-102-76-68(100)65(97)70(54(44-85)108-76)109-79-69(101)73(61(93)53(43-84)105-79)112-75-57(81-49(5)87)72(111-77-66(98)62(94)58(90)47(3)103-77)71(55(45-86)107-75)110-80-74(64(96)60(92)52(42-83)106-80)113-78-67(99)63(95)59(91)48(4)104-78/h38,40,47-48,50-55,57-80,83-86,88,90-101H,6-37,39,41-46H2,1-5H3,(H,81,87)(H,82,89)/b40-38+/t47?,48?,50-,51+,52?,53?,54?,55?,57?,58+,59+,60-,61-,62?,63?,64-,65+,66-,67-,68?,69?,70+,71+,72+,73-,74?,75-,76+,77+,78+,79-,80-/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)C2O[C@H]2OC(C)[C@@H](O)C(O)[C@@H]2O)C(CO)O[C@H]1O[C@@H]1C(O)[C@H](O[C@H]2[C@H](O)C(O)[C@H](OC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCCCCCC)[C@H](O)/C=C/CCCCCCCCCCCCC)OC2CO)OC(CO)[C@@H]1O
References
Calculated Physicochemical Properties
Heavy Atoms
113
Rings
6
Aromatic Rings
0
Rotatable Bonds
55
Van der Waals Molecular Volume
1604.97
Topological Polar Surface Area
525.29
Hydrogen Bond Donors
19
Hydrogen Bond Acceptors
31
logP
12.42
Molar Refractivity
425.90