In-Silico Structure Database (LMISSD)
Systematic Name
Galα1-3(Fucα1-2)Galβ1-3GalNAcβ1-3Galα1-4Galβ1-4Glcβ-Cer(d18:1/18:0)
LM ID
LMSP0502AK02
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1724.944803
Formula
Main
Classification
Category
Main Class
Sub Class
Sphingolipids [SP]
Neutral glycosphingolipids [SP05]
Galalpha1-4Galbeta1-4Glc- (Globo series) [SP0502]
String Representations
InChiKey (Click to copy)
NBIRHYVAJISNRV-ULTQGHPTSA-N
InChi (Click to copy)
InChI=1S/C80H144N2O37/c1-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-52(91)82-44(45(90)33-31-29-27-25-23-21-18-16-14-12-10-8-6-2)41-106-75-65(103)61(99)68(50(39-87)112-75)114-78-66(104)62(100)69(51(40-88)113-78)115-79-67(105)71(57(95)48(37-85)110-79)117-74-53(81-43(4)89)70(56(94)47(36-84)108-74)116-80-73(119-76-63(101)59(97)54(92)42(3)107-76)72(58(96)49(38-86)111-80)118-77-64(102)60(98)55(93)46(35-83)109-77/h31,33,42,44-51,53-80,83-88,90,92-105H,5-30,32,34-41H2,1-4H3,(H,81,89)(H,82,91)/b33-31+/t42?,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)
CC(=O)NC1[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@H]3OC(CO)[C@H](O)[C@H](O)C3O)C2O[C@H]2OC(C)[C@@H](O)C(O)[C@@H]2O)[C@@H](O)C(CO)O[C@H]1O[C@@H]1C(O)[C@H](O[C@@H]2[C@H](O)C(O)[C@@H](OC2CO)O[C@H]2[C@H](O)C(O)[C@H](OC[C@H](NC(=O)CCCCCCCCCCCCCCCCC)[C@H](O)/C=C/CCCCCCCCCCCCC)OC2CO)OC(CO)[C@@H]1O
References
Calculated Physicochemical Properties
Heavy Atoms
119
Rings
7
Aromatic Rings
0
Rotatable Bonds
53
Van der Waals Molecular Volume
1645.35
Topological Polar Surface Area
626.74
Hydrogen Bond Donors
23
Hydrogen Bond Acceptors
37
logP
8.87
Molar Refractivity
435.78