In-Silico Structure Database (LMISSD)
Systematic Name
GalNAcα1-3(Fucα1-2)Galβ1-3GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/26:1(17Z))
LM ID
LMSP0504AF08
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1714.028077
Formula
Main
Classification
Category
Main Class
Sub Class
Sphingolipids [SP]
Neutral glycosphingolipids [SP05]
Galbeta1-3GlcNAcbeta1-3Galbeta1-4Glc- (Lacto series) [SP0504]
String Representations
InChiKey (Click to copy)
HETRMGCJFZWGJC-BRALSXEVSA-N
InChi (Click to copy)
InChI=1S/C84H151N3O32/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-60(96)87-53(54(95)42-40-38-36-34-32-30-19-17-15-13-11-9-7-2)49-108-81-72(106)70(104)74(59(48-92)114-81)115-83-73(107)76(66(100)57(46-90)112-83)117-80-62(86-52(5)94)75(65(99)56(45-89)111-80)116-84-78(119-82-71(105)69(103)63(97)50(3)109-82)77(67(101)58(47-91)113-84)118-79-61(85-51(4)93)68(102)64(98)55(44-88)110-79/h20-21,40,42,50,53-59,61-84,88-92,95,97-107H,6-19,22-39,41,43-49H2,1-5H3,(H,85,93)(H,86,94)(H,87,96)/b21-20-,42-40+/t50?,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-/m0/s1
SMILES (Click to copy)
CC1O[C@@H](OC2[C@H](O[C@@H]3OC(CO)[C@@H](O)[C@@H](O)C3NC(C)=O)[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(O)[C@H](OC(CO)[C@H]2O)O[C@H]2C(CO)O[C@H](OC[C@@H](NC(=O)CCCCCCCCCCCCCCC/C=C\CCCCCCCC)[C@@H](O)/C=C/CCCCCCCCCCCCC)C(O)[C@@H]2O)[C@H](O)C(O)[C@H]1O
References
Calculated Physicochemical Properties
Heavy Atoms
119
Rings
6
Aromatic Rings
0
Rotatable Bonds
58
Van der Waals Molecular Volume
1688.68
Topological Polar Surface Area
554.39
Hydrogen Bond Donors
20
Hydrogen Bond Acceptors
32
logP
12.37
Molar Refractivity
448.54