In-Silico Structure database (LMISSD)

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LM IDLMSP0504AB01
Common Name-
Systematic NameGalβ1-3GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/16:0)
Synonyms-
Exact Mass
1226.7499 (neutral)    Calculate m/z:
FormulaC60H110N2O23
CategorySphingolipids [SP]
Main ClassNeutral glycosphingolipids [SP05]
Sub ClassGalβ1-3GlcNAcβ1-3Galβ1-4Glc- (Lacto series) [SP0504]
PubChem Compound ID (CID)44260620
InChIKeyJRZAXZWTARDVMT-YDIJUDIJSA-N
InChIInChI=1S/C60H110N2O23/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-39(68)38(62-44(6
9)31-29-27-25-23-21-19-17-15-13-11-9-7-5-2)36-78-58-52(76)50(74)54(43(35-66)82-5
8)83-60-53(77)56(48(72)42(34-65)81-60)85-57-45(61-37(3)67)55(47(71)41(33-64)79-5
7)84-59-51(75)49(73)46(70)40(32-63)80-59/h28,30,38-43,45-60,63-66,68,70-77H,4-27
,29,31-36H2,1-3H3,(H,61,67)(H,62,69)/b30-28+/t38-,39+,40?,41?,42?,43?,45?,46-,47
+,48-,49-,50+,51?,52?,53?,54+,55+,56-,57-,58+,59-,60-/m0/s1
SMILESCC(=O)NC1[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O)C2O)[C@H](O)C(CO)O[C@H]1O[C@@H]1C(
O)[C@H](O[C@H]2[C@H](O)C(O)[C@H](OC[C@H](NC(=O)CCCCCCCCCCCCCCC)[C@H](O)/C=C/CCCC
CCCCCCCCC)OC2CO)OC(CO)[C@@H]1O
MS Spectra-     
StatusActive (generated by computational methods)
Calculated physicochemical properties (?):
 Heavy Atoms85Rings4Aromatic Rings0Rotatable Bonds43
 van der Waals
Molecular Volume
1213.37Topological Polar
Surface Area
403.31Hydrogen
Bond Donors
15Hydrogen
Bond Acceptors
23
 logP8.73Molar
Refractivity
321.40