In-Silico Structure Database (LMISSD)
Systematic Name
Galβ1-3GalNAcα1-3(Fucα1-2)Galβ1-4GlcNAcβ1-3Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/16:0)
LM ID
LMSP0505AW01
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)
QSJQJLCBSNACED-JXOYSJDRSA-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)43-128-89-75(125)72(122)80(57(42-106)137-89)139-93-77(127)83(66(116)53(38-102)133-93)143-86-59(95-45(4)107)68(118)78(55(40-104)135-86)138-92-76(126)82(65(115)52(37-101)132-92)142-87-60(96-46(5)108)69(119)79(56(41-105)136-87)140-94-85(145-90-73(123)70(120)62(112)44(3)129-90)84(67(117)54(39-103)134-94)144-88-61(97-47(6)109)81(64(114)51(36-100)130-88)141-91-74(124)71(121)63(113)50(35-99)131-91/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](OC2[C@H](O[C@@H]3OC(CO)[C@@H](O)[C@@H](O[C@H]4OC(CO)[C@@H](O)[C@@H](O)C4O)C3NC(C)=O)[C@H](O)C(CO)O[C@@H]2O[C@H]2C(CO)O[C@H](O[C@H]3C(O)[C@H](OC(CO)[C@H]3O)O[C@H]3C(CO)O[C@H](O[C@@H]4[C@H](O)C(CO)O[C@H](O[C@H]5C(CO)O[C@H](OC[C@@H](NC(=O)CCCCCCCCCCCCCCC)[C@@H](O)/C=C/CCCCCCCCCCCCC)C(O)[C@@H]5O)C4O)C(NC(C)=O)[C@@H]3O)C(NC(C)=O)[C@@H]2O)[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