In-Silico Structure Database (LMISSD)
Systematic Name
Galα1-3Galα1-4Galβ1-4Glcβ-Cer(d18:1/26:0)
LM ID
LMSP0502AL06
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1325.879894
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)
CTSXCHFFPRHAPR-OIEGVAFASA-N
InChi (Click to copy)
InChI=1S/C68H127NO23/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-52(75)69-46(47(74)39-37-35-33-31-29-27-16-14-12-10-8-6-4-2)45-85-65-59(82)56(79)62(50(43-72)88-65)90-67-60(83)57(80)63(51(44-73)89-67)91-68-61(84)64(54(77)49(42-71)87-68)92-66-58(81)55(78)53(76)48(41-70)86-66/h37,39,46-51,53-68,70-74,76-84H,3-36,38,40-45H2,1-2H3,(H,69,75)/b39-37+/t46-,47+,48?,49?,50?,51?,53-,54-,55-,56+,57+,58?,59?,60?,61?,62+,63-,64-,65+,66?,67-,68?/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)C4O)C3O)[C@H](O)C2O)[C@H](O)C1O)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC
References
Calculated Physicochemical Properties
Heavy Atoms
92
Rings
4
Aromatic Rings
0
Rotatable Bonds
52
Van der Waals Molecular Volume
1343.41
Topological Polar Surface Area
394.44
Hydrogen Bond Donors
15
Hydrogen Bond Acceptors
23
logP
12.49
Molar Refractivity
355.97