In-Silico Structure Database (LMISSD)
Systematic Name
Fucα1-2Galβ1-4GlcNAcβ1-3Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/16:0)
LM ID
LMSP0505AM01
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1737.940052
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)
LJALWCRNCSAMGP-CHIUVNANSA-N
InChi (Click to copy)
InChI=1S/C80H143N3O37/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-45(92)44(83-52(93)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2)40-107-76-65(104)63(102)70(51(39-89)114-76)116-79-67(106)72(58(97)48(36-86)110-79)119-74-53(81-42(4)90)59(98)68(49(37-87)112-74)115-78-66(105)71(57(96)47(35-85)109-78)118-75-54(82-43(5)91)60(99)69(50(38-88)113-75)117-80-73(62(101)56(95)46(34-84)111-80)120-77-64(103)61(100)55(94)41(3)108-77/h30,32,41,44-51,53-80,84-89,92,94-106H,6-29,31,33-40H2,1-5H3,(H,81,90)(H,82,91)(H,83,93)/b32-30+/t41?,44-,45+,46?,47?,48?,49?,50?,51?,53?,54?,55+,56-,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)
CC1O[C@@H](OC2[C@H](OC(CO)[C@@H](O)[C@H]2O)O[C@H]2C(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)C(NC(C)=O)[C@@H]2O)[C@H](O)C(O)[C@H]1O
References
Calculated Physicochemical Properties
Heavy Atoms
120
Rings
7
Aromatic Rings
0
Rotatable Bonds
52
Van der Waals Molecular Volume
1653.71
Topological Polar Surface Area
635.61
Hydrogen Bond Donors
23
Hydrogen Bond Acceptors
37
logP
8.24
Molar Refractivity
438.15