In-Silico Structure Database (LMISSD)
Systematic Name
Galα1-3Galα1-3Galα1-3Galα1-3Galα1-3Galα1-4Galβ1-4Glcβ-Cer(d18:1/22:0)
LM ID
LMSP0502AY04
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1918.028594
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)
OIHINVLFGKCQNJ-PESRNOBBSA-N
InChi (Click to copy)
InChI=1S/C88H159NO43/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-56(99)89-46(47(98)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2)45-117-81-67(110)64(107)74(54(43-96)124-81)126-83-68(111)65(108)75(55(44-97)125-83)127-84-69(112)77(59(102)49(38-91)119-84)129-86-71(114)79(61(104)51(40-93)121-86)131-88-73(116)80(62(105)53(42-95)123-88)132-87-72(115)78(60(103)52(41-94)122-87)130-85-70(113)76(58(101)50(39-92)120-85)128-82-66(109)63(106)57(100)48(37-90)118-82/h33,35,46-55,57-88,90-98,100-116H,3-32,34,36-45H2,1-2H3,(H,89,99)/b35-33+/t46-,47+,48?,49?,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-,77-,78-,79-,80-,81+,82?,83-,84?,85?,86?,87?,88?/m0/s1
SMILES (Click to copy)
CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@H]4OC(CO)[C@H](O)[C@H](O[C@H]5OC(CO)[C@H](O)[C@H](O[C@H]6OC(CO)[C@H](O)[C@H](O[C@H]7OC(CO)[C@H](O)[C@H](O[C@H]8OC(CO)[C@H](O)[C@H](O)C8O)C7O)C6O)C5O)C4O)C3O)[C@H](O)C2O)[C@H](O)C1O)NC(=O)CCCCCCCCCCCCCCCCCCCCC
References
Calculated Physicochemical Properties
Heavy Atoms
132
Rings
8
Aromatic Rings
0
Rotatable Bonds
60
Van der Waals Molecular Volume
1815.77
Topological Polar Surface Area
719.32
Hydrogen Bond Donors
27
Hydrogen Bond Acceptors
43
logP
9.09
Molar Refractivity
480.24