In-Silico Structure Database (LMISSD)
Systematic Name
Galβ1-4GlcNAcβ1-3Galβ1-4(Fucα1-3)GlcNAcβ1-3Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/16:0)
LM ID
LMSP0505BI01
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
2103.072251
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)
BQCCKXXAHUDDOY-GPEUNQNSSA-N
InChi (Click to copy)
InChI=1S/C94H166N4O47/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-49(110)48(98-58(111)34-32-30-28-26-24-22-20-18-16-14-12-10-8-2)43-128-89-74(124)71(121)80(56(41-105)137-89)140-93-75(125)83(64(114)51(36-100)132-93)143-87-60(96-46(5)108)68(118)79(55(40-104)135-87)139-92-76(126)85(66(116)52(37-101)131-92)145-88-61(97-47(6)109)82(142-90-72(122)69(119)62(112)44(3)129-90)81(57(42-106)136-88)141-94-77(127)84(65(115)53(38-102)133-94)144-86-59(95-45(4)107)67(117)78(54(39-103)134-86)138-91-73(123)70(120)63(113)50(35-99)130-91/h31,33,44,48-57,59-94,99-106,110,112-127H,7-30,32,34-43H2,1-6H3,(H,95,107)(H,96,108)(H,97,109)(H,98,111)/b33-31+/t44?,48-,49+,50?,51?,52?,53?,54?,55?,56?,57?,59?,60?,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-,89+,90+,91-,92-,93-,94-/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[C@H]4OC(CO)[C@H](O[C@H]5OC(CO)[C@@H](O)[C@@H](O)C5O)[C@@H](O)C4NC(C)=O)C3O)C(CO)O[C@H](O[C@@H]3[C@H](O)C(CO)O[C@H](O[C@H]4C(CO)O[C@H](O[C@@H]5[C@H](O)C(CO)O[C@H](O[C@H]6C(CO)O[C@H](OC[C@@H](NC(=O)CCCCCCCCCCCCCCC)[C@@H](O)/C=C/CCCCCCCCCCCCC)C(O)[C@@H]6O)C5O)C(NC(C)=O)[C@@H]4O)C3O)C2NC(C)=O)[C@H](O)C(O)[C@H]1O
References
Calculated Physicochemical Properties
Heavy Atoms
145
Rings
9
Aromatic Rings
0
Rotatable Bonds
59
Van der Waals Molecular Volume
1967.45
Topological Polar Surface Area
806.92
Hydrogen Bond Donors
29
Hydrogen Bond Acceptors
47
logP
7.46
Molar Refractivity
521.11