In-Silico Structure Database (LMISSD)

Systematic Name
Galα1-4Galβ1-4Glcβ-Cer(d18:1/16:0)
LM ID
LMSP0502AA01
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1023.670569
Formula
C52H97NO18
Download as...
MDLMOL SDF CSV TSV PNG
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

Category
Main Class
Sub Class
Sphingolipids [SP]
Neutral glycosphingolipids [SP05]
Galalpha1-4Galbeta1-4Glc- (Globo series) [SP0502]

String Representations

InChiKey (Click to copy)
MGOOTGNGBOPVIV-LQMONKOESA-N
InChi (Click to copy)
InChI=1S/C52H97NO18/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-36(57)35(53-40(58)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)34-66-50-46(64)43(61)48(38(32-55)68-50)71-52-47(65)44(62)49(39(33-56)69-52)70-51-45(63)42(60)41(59)37(31-54)67-51/h27,29,35-39,41-52,54-57,59-65H,3-26,28,30-34H2,1-2H3,(H,53,58)/b29-27+/t35-,36+,37?,38?,39?,41-,42-,43+,44+,45?,46?,47?,48+,49-,50+,51?,52-/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)C3O)[C@H](O)C2O)[C@H](O)C1O)NC(=O)CCCCCCCCCCCCCCC

References

Other Databases

PubChem CID
44260164

Calculated Physicochemical Properties

Heavy Atoms 71
Rings 3
Aromatic Rings 0
Rotatable Bonds 39
Van der Waals Molecular Volume 1035.02
Topological Polar Surface Area 313.22
Hydrogen Bond Donors 12
Hydrogen Bond Acceptors 18
logP 9.04
Molar Refractivity 274.12