In-Silico Structure database (LMISSD)

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LM IDLMSP0505DO03
Common Name-
Systematic NameGalα1-3(GalNAcβ1-4)Galβ1-4Glcβ-Cer(d18:1/20:0)
Synonyms-
Exact Mass
1282.8125 (neutral)    Calculate m/z:
FormulaC64H118N2O23
CategorySphingolipids [SP]
Main ClassNeutral glycosphingolipids [SP05]
Sub ClassGalβ1-4GlcNAcβ1-3Galβ1-4Glc- (Neolacto series) [SP0505]
PubChem Compound ID (CID)44261670
InChIKeyQQUKQMWZGGQMLH-CGOHYODKSA-N
InChIInChI=1S/C64H118N2O23/c1-4-6-8-10-12-14-16-18-19-20-21-23-25-27-29-31-33-35-48(7
3)66-42(43(72)34-32-30-28-26-24-22-17-15-13-11-9-7-5-2)40-82-62-56(80)54(78)58(4
6(38-69)85-62)87-64-57(81)60(89-63-55(79)53(77)51(75)45(37-68)84-63)59(47(39-70)
86-64)88-61-49(65-41(3)71)52(76)50(74)44(36-67)83-61/h32,34,42-47,49-64,67-70,72
,74-81H,4-31,33,35-40H2,1-3H3,(H,65,71)(H,66,73)/b34-32+/t42-,43+,44?,45?,46?,47
?,49?,50-,51-,52+,53-,54+,55?,56?,57?,58+,59-,60+,61-,62+,63?,64-/m0/s1
SMILESCC(=O)NC1[C@@H](O)[C@@H](O)C(CO)O[C@H]1O[C@H]1C(CO)O[C@@H](O[C@H]2[C@H](O)C(O)[C
@H](OC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC)[C@H](O)/C=C/CCCCCCCCCCCCC)OC2CO)C(O)[C@H]
1O[C@H]1OC(CO)[C@H](O)[C@H](O)C1O
MS Spectra-     
StatusActive (generated by computational methods)
Calculated physicochemical properties (?):
 Heavy Atoms89Rings4Aromatic Rings0Rotatable Bonds47
 van der Waals
Molecular Volume
1282.57Topological Polar
Surface Area
403.31Hydrogen
Bond Donors
15Hydrogen
Bond Acceptors
23
 logP10.29Molar
Refractivity
339.87