In-Silico Structure Database (LMISSD)
Systematic Name
Galα1-3Galα1-3Galα1-4Galβ1-4Glcβ-Cer(d18:1/22:0)
LM ID
LMSP0502AM04
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1431.870119
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)
RPWPBHOSWKEKGW-MMQZQDGSSA-N
InChi (Click to copy)
InChI=1S/C70H129NO28/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-50(78)71-43(44(77)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2)42-90-66-58(86)55(83)62(48(40-75)94-66)96-68-59(87)56(84)63(49(41-76)95-68)97-69-60(88)65(53(81)46(38-73)92-69)99-70-61(89)64(52(80)47(39-74)93-70)98-67-57(85)54(82)51(79)45(37-72)91-67/h33,35,43-49,51-70,72-77,79-89H,3-32,34,36-42H2,1-2H3,(H,71,78)/b35-33+/t43-,44+,45?,46?,47?,48?,49?,51-,52-,53-,54-,55+,56+,57?,58?,59?,60?,61?,62+,63-,64-,65-,66+,67?,68-,69?,70?/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)C5O)C4O)C3O)[C@H](O)C2O)[C@H](O)C1O)NC(=O)CCCCCCCCCCCCCCCCCCCCC
References
Calculated Physicochemical Properties
Heavy Atoms
99
Rings
5
Aromatic Rings
0
Rotatable Bonds
51
Van der Waals Molecular Volume
1409.60
Topological Polar Surface Area
475.66
Hydrogen Bond Donors
18
Hydrogen Bond Acceptors
28
logP
10.47
Molar Refractivity
373.19