In-Silico Structure Database (LMISSD)
Systematic Name
GalNAcβ1-3Galα1-3Galα1-3Galα1-3Galα1-3Galα1-4Galβ1-4Glcβ-Cer(d18:1/22:0)
LM ID
LMSP0502AX04
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1959.055143
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)
DISRQSAWAOZBBL-QSUNHLFMSA-N
InChi (Click to copy)
InChI=1S/C90H162N2O43/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-25-27-29-31-33-35-37-58(103)92-48(49(102)36-34-32-30-28-26-24-17-15-13-11-9-7-5-2)46-120-84-69(113)67(111)76(56(44-99)127-84)129-85-70(114)68(112)77(57(45-100)128-85)130-86-72(116)79(62(106)52(40-95)122-86)132-88-74(118)81(64(108)54(42-97)124-88)134-90-75(119)82(65(109)55(43-98)126-90)135-89-73(117)80(63(107)53(41-96)125-89)133-87-71(115)78(61(105)51(39-94)123-87)131-83-59(91-47(3)101)66(110)60(104)50(38-93)121-83/h34,36,48-57,59-90,93-100,102,104-119H,4-33,35,37-46H2,1-3H3,(H,91,101)(H,92,103)/b36-34+/t48-,49+,50?,51?,52?,53?,54?,55?,56?,57?,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+,85-,86?,87?,88?,89?,90?/m0/s1
SMILES (Click to copy)
CC(=O)NC1[C@@H](O)[C@@H](O)C(CO)O[C@H]1O[C@@H]1C(O)[C@@H](O[C@@H]2C(O)[C@@H](O[C@@H]3C(O)[C@@H](O[C@@H]4C(O)[C@@H](O[C@@H]5C(O)[C@H](O[C@@H]6[C@H](O)C(O)[C@H](O[C@H]7[C@H](O)C(O)[C@H](OC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCCCC)[C@H](O)/C=C/CCCCCCCCCCCCC)OC7CO)OC6CO)OC(CO)[C@@H]5O)OC(CO)[C@@H]4O)OC(CO)[C@@H]3O)OC(CO)[C@@H]2O)OC(CO)[C@@H]1O
References
Calculated Physicochemical Properties
Heavy Atoms
135
Rings
8
Aromatic Rings
0
Rotatable Bonds
61
Van der Waals Molecular Volume
1858.73
Topological Polar Surface Area
728.19
Hydrogen Bond Donors
27
Hydrogen Bond Acceptors
43
logP
9.23
Molar Refractivity
491.83