In-Silico Structure Database (LMISSD)
Systematic Name
GalNAcβ1-3Galα1-4Galβ1-4Glcβ-Cer(d18:1/22:0)
LM ID
LMSP0502AB04
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1310.843843
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)
JQUHSPIEUIPQKK-MQMITGPLSA-N
InChi (Click to copy)
InChI=1S/C66H122N2O23/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-25-27-29-31-33-35-37-50(75)68-44(45(74)36-34-32-30-28-26-24-17-15-13-11-9-7-5-2)42-84-64-57(81)55(79)60(48(40-71)87-64)89-65-58(82)56(80)61(49(41-72)88-65)90-66-59(83)62(53(77)47(39-70)86-66)91-63-51(67-43(3)73)54(78)52(76)46(38-69)85-63/h34,36,44-49,51-66,69-72,74,76-83H,4-33,35,37-42H2,1-3H3,(H,67,73)(H,68,75)/b36-34+/t44-,45+,46?,47?,48?,49?,51?,52-,53-,54+,55+,56+,57?,58?,59?,60+,61-,62-,63-,64+,65-,66?/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]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)CCCCCCCCCCCCCCCCCCCCC)[C@H](O)/C=C/CCCCCCCCCCCCC)OC2CO)OC(CO)[C@@H]1O
References
Calculated Physicochemical Properties
Heavy Atoms
91
Rings
4
Aromatic Rings
0
Rotatable Bonds
49
Van der Waals Molecular Volume
1317.17
Topological Polar Surface Area
403.31
Hydrogen Bond Donors
15
Hydrogen Bond Acceptors
23
logP
11.07
Molar Refractivity
349.10