In-Silico Structure database (LMISSD)

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LM IDLMSP0505CL01
Common Name-
Systematic NameGalβ1-4GlcNAcβ1-3(Fucα1-2Galβ1-4GlcNAcβ1-6)Galβ1-4GlcNAcβ1-3Galβ1-
4Glcβ-Cer(d18:1/16:0)
Synonyms-
Exact Mass
2103.0723 (neutral)    Calculate m/z:
FormulaC94H166N4O47
CategorySphingolipids [SP]
Main ClassNeutral glycosphingolipids [SP05]
Sub ClassGalβ1-4GlcNAcβ1-3Galβ1-4Glc- (Neolacto series) [SP0505]
PubChem Compound ID (CID)44261476
InChIKeyNADGREKNQXYACZ-NXIPWRFHSA-N
InChIInChI=1S/C94H166N4O47/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-49(109)48(98-58
(110)34-32-30-28-26-24-22-20-18-16-14-12-10-8-2)42-128-89-76(125)73(122)82(56(41
-105)137-89)141-92-77(126)83(65(114)52(37-101)132-92)143-87-61(97-47(6)108)69(11
8)80(55(40-104)136-87)140-93-78(127)84(144-88-60(96-46(5)107)68(117)79(54(39-103
)135-88)139-91-75(124)71(120)63(112)50(35-99)131-91)66(115)57(138-93)43-129-86-5
9(95-45(4)106)67(116)81(53(38-102)134-86)142-94-85(72(121)64(113)51(36-100)133-9
4)145-90-74(123)70(119)62(111)44(3)130-90/h31,33,44,48-57,59-94,99-105,109,111-1
27H,7-30,32,34-43H2,1-6H3,(H,95,106)(H,96,107)(H,97,108)(H,98,110)/b33-31+/t44?,
48-,49+,50?,51?,52?,53?,54?,55?,56?,57?,59?,60?,61?,62+,63-,64-,65-,66-,67+,68+,
69+,70?,71-,72-,73+,74-,75?,76?,77?,78?,79+,80+,81+,82+,83-,84-,85?,86+,87-,88-,
89+,90+,91-,92-,93-,94-/m0/s1
SMILESCC1O[C@@H](OC2[C@@H](O[C@H]3C(CO)O[C@H](OCC4O[C@H](O[C@H]5C(CO)O[C@H](O[C@H]6C(O
)[C@@H](O[C@H]7C(CO)O[C@H](OC[C@@H](NC(=O)CCCCCCCCCCCCCCC)[C@@H](O)/C=C/CCCCCCCC
CCCCC)C(O)[C@@H]7O)OC(CO)[C@H]6O)C(NC(C)=O)[C@@H]5O)C(O)[C@H](O[C@H]5OC(CO)[C@H]
(O[C@H]6OC(CO)[C@@H](O)[C@@H](O)C6O)[C@@H](O)C5NC(C)=O)[C@@H]4O)C(NC(C)=O)[C@@H]
3O)OC(CO)[C@@H](O)[C@H]2O)[C@H](O)C(O)[C@H]1O
MS Spectra-     
StatusActive (generated by computational methods)
Calculated physicochemical properties (?):
 Heavy Atoms145Rings9Aromatic Rings0Rotatable Bonds59
 van der Waals
Molecular Volume
1967.45Topological Polar
Surface Area
806.92Hydrogen
Bond Donors
29Hydrogen
Bond Acceptors
47
 logP7.46Molar
Refractivity
521.11