In-Silico Structure Database (LMISSD)
Systematic Name
GalNAcβ1-3Galα1-3(Fucα1-2)Galβ1-3GalNAcβ1-4Galβ1-4Glcβ-Cer(d18:1/20:0)
LM ID
LMSP0503AL03
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1794.002652
Formula
Main
Classification
Category
Main Class
Sub Class
Sphingolipids [SP]
Neutral glycosphingolipids [SP05]
GalNAcbeta1-4Galbeta1-4Glc- (Ganglio series) [SP0503]
String Representations
InChiKey (Click to copy)
CEOQRTSTGCHTNC-SFXCGQOOSA-N
InChi (Click to copy)
InChI=1S/C84H151N3O37/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-56(97)87-48(49(96)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2)44-111-80-69(108)66(105)73(54(42-92)117-80)120-82-70(109)67(106)72(55(43-93)118-82)119-79-58(86-47(5)95)74(61(100)51(39-89)114-79)121-84-77(124-81-68(107)65(104)59(98)45(3)112-81)76(63(102)53(41-91)116-84)123-83-71(110)75(62(101)52(40-90)115-83)122-78-57(85-46(4)94)64(103)60(99)50(38-88)113-78/h34,36,45,48-55,57-84,88-93,96,98-110H,6-33,35,37-44H2,1-5H3,(H,85,94)(H,86,95)(H,87,97)/b36-34+/t45?,48-,49+,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+,81+,82-,83?,84-/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)C4NC(C)=O)C3O)[C@H](O)C(CO)O[C@@H]2O[C@H]2C(NC(C)=O)[C@H](OC(CO)[C@H]2O)O[C@@H]2C(CO)O[C@H](O[C@H]3C(CO)O[C@H](OC[C@@H](NC(=O)CCCCCCCCCCCCCCCCCCC)[C@@H](O)/C=C/CCCCCCCCCCCCC)C(O)[C@@H]3O)C(O)[C@@H]2O)[C@H](O)C(O)[C@H]1O
References
Calculated Physicochemical Properties
Heavy Atoms
124
Rings
7
Aromatic Rings
0
Rotatable Bonds
56
Van der Waals Molecular Volume
1722.91
Topological Polar Surface Area
635.61
Hydrogen Bond Donors
23
Hydrogen Bond Acceptors
37
logP
9.80
Molar Refractivity
456.61