In-Silico Structure database (LMISSD)

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LM IDLMSP0501AB05
Common NameLacCer(d18:1/20:0)
Systematic NameN-(eicosanoyl)-1-b-lactosyl-sphing-4-enine
Synonyms-
Exact Mass
917.6803 (neutral)    Calculate m/z:
FormulaC50H95NO13
CategorySphingolipids [SP]
Main ClassNeutral glycosphingolipids [SP05]
Sub ClassSimple Glc series [SP0501]
PubChem Compound ID (CID)44260142
InChIKeyFGJIXPPBZNPEHW-CWKGUOASSA-N
InChIInChI=1S/C50H95NO13/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-42(55)5
1-38(39(54)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2)37-61-49-47(60)45(58)48(41(3
6-53)63-49)64-50-46(59)44(57)43(56)40(35-52)62-50/h31,33,38-41,43-50,52-54,56-60
H,3-30,32,34-37H2,1-2H3,(H,51,55)/b33-31+/t38-,39+,40?,41?,43-,44-,45+,46?,47?,4
8+,49+,50-/m0/s1
SMILESCCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@
H](O)C2O)[C@H](O)C1O)NC(=O)CCCCCCCCCCCCCCCCCCC
MS Spectra-     
StatusActive (generated by computational methods)
Calculated physicochemical properties (?):
 Heavy Atoms64Rings2Aromatic Rings0Rotatable Bonds40
 van der Waals
Molecular Volume
968.83Topological Polar
Surface Area
232.00Hydrogen
Bond Donors
9Hydrogen
Bond Acceptors
14
 logP11.06Molar
Refractivity
256.90