In-Silico Structure Database (LMISSD)
Systematic Name
Galβ1-3GalNAcβ1-3Galα1-4Galβ1-4Glcβ-Cer(d18:1/26:0)
LM ID
LMSP0502AE06
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1528.959268
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)
MHMCNWHUNZOXPC-IRQJOVBXSA-N
InChi (Click to copy)
InChI=1S/C76H140N2O28/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-56(86)78-49(50(85)40-38-36-34-32-30-28-17-15-13-11-9-7-5-2)47-97-73-65(94)62(91)68(54(45-82)101-73)103-75-66(95)63(92)69(55(46-83)102-75)104-76-67(96)71(60(89)53(44-81)100-76)106-72-57(77-48(3)84)70(59(88)52(43-80)98-72)105-74-64(93)61(90)58(87)51(42-79)99-74/h38,40,49-55,57-76,79-83,85,87-96H,4-37,39,41-47H2,1-3H3,(H,77,84)(H,78,86)/b40-38+/t49-,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?/m0/s1
SMILES (Click to copy)
CC(=O)NC1[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O)C2O)[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)CCCCCCCCCCCCCCCCCCCCCCCCC)[C@H](O)/C=C/CCCCCCCCCCCCC)OC2CO)OC(CO)[C@@H]1O
References
Calculated Physicochemical Properties
Heavy Atoms
106
Rings
5
Aromatic Rings
0
Rotatable Bonds
56
Van der Waals Molecular Volume
1521.76
Topological Polar Surface Area
484.53
Hydrogen Bond Donors
18
Hydrogen Bond Acceptors
28
logP
12.17
Molar Refractivity
403.25