In-Silico Structure database (LMISSD)

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LM IDLMSP0506AA04
Common Name-
Systematic NameFucα1-2Galα1-3Galβ1-4Glcβ-Cer(d18:1/22:0)
Synonyms-
Exact Mass
1237.8275 (neutral)    Calculate m/z:
FormulaC64H119NO21
CategorySphingolipids [SP]
Main ClassNeutral glycosphingolipids [SP05]
Sub ClassGalα1-3Galβ1-4Glc- (Isoglobo series) [SP0506]
PubChem Compound ID (CID)44261855
InChIKeyWNMMCEKUQTVHJM-FOMPURCZSA-N
InChIInChI=1S/C64H119NO21/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-25-27-29-31-33-35-37
-50(71)65-44(45(69)36-34-32-30-28-26-24-17-15-13-11-9-7-5-2)42-79-61-56(77)55(76
)58(49(41-68)83-61)84-63-57(78)59(53(74)48(40-67)81-63)85-64-60(54(75)52(73)47(3
9-66)82-64)86-62-51(72)46(70)38-43(3)80-62/h34,36,43-49,51-64,66-70,72-78H,4-33,
35,37-42H2,1-3H3,(H,65,71)/b36-34+/t43?,44-,45+,46?,47?,48?,49?,51-,52-,53-,54-,
55+,56?,57?,58+,59-,60?,61+,62-,63-,64?/m0/s1
SMILES-
MS Spectra-     
StatusActive (generated by computational methods)
Calculated physicochemical properties (?):
 Heavy Atoms87Rings4Aromatic Rings0Rotatable Bonds47
 van der Waals
Molecular Volume
1265.42Topological Polar
Surface Area
374.21Hydrogen
Bond Donors
14Hydrogen
Bond Acceptors
23
 logP11.67Molar
Refractivity
335.60