In-Silico Structure Database (LMISSD)
Systematic Name
GalNAcβ1-3Galα1-3Galα1-3Galα1-3Galα1-3Galα1-4Galβ1-4Glcβ-Cer(d18:1/18:0)
LM ID
LMSP0502AX02
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1902.992543
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)
OZICUWMJONJJHQ-GFHIEPIFSA-N
InChi (Click to copy)
InChI=1S/C86H154N2O43/c1-4-6-8-10-12-14-16-18-19-21-23-25-27-29-31-33-54(99)88-44(45(98)32-30-28-26-24-22-20-17-15-13-11-9-7-5-2)42-116-80-65(109)63(107)72(52(40-95)123-80)125-81-66(110)64(108)73(53(41-96)124-81)126-82-68(112)75(58(102)48(36-91)118-82)128-84-70(114)77(60(104)50(38-93)120-84)130-86-71(115)78(61(105)51(39-94)122-86)131-85-69(113)76(59(103)49(37-92)121-85)129-83-67(111)74(57(101)47(35-90)119-83)127-79-55(87-43(3)97)62(106)56(100)46(34-89)117-79/h30,32,44-53,55-86,89-96,98,100-115H,4-29,31,33-42H2,1-3H3,(H,87,97)(H,88,99)/b32-30+/t44-,45+,46?,47?,48?,49?,50?,51?,52?,53?,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+,81-,82?,83?,84?,85?,86?/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)CCCCCCCCCCCCCCCCC)[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
131
Rings
8
Aromatic Rings
0
Rotatable Bonds
57
Van der Waals Molecular Volume
1789.53
Topological Polar Surface Area
728.19
Hydrogen Bond Donors
27
Hydrogen Bond Acceptors
43
logP
7.67
Molar Refractivity
473.37