In-Silico Structure database (LMISSD)

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LM IDLMSP0504AF07
Common Name-
Systematic NameGalNAcα1-3(Fucα1-2)Galβ1-3GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/24:1(15Z))
Synonyms-
Exact Mass
1685.9968 (neutral)    Calculate m/z:
FormulaC82H147N3O32
CategorySphingolipids [SP]
Main ClassNeutral glycosphingolipids [SP05]
Sub ClassGalβ1-3GlcNAcβ1-3Galβ1-4Glc- (Lacto series) [SP0504]
PubChem Compound ID (CID)44260658
InChIKeyHNDMLZJLXXDHHQ-WCDQFZGASA-N
InChIInChI=1S/C82H147N3O32/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-29-31-33-35-
37-39-41-58(94)85-51(52(93)40-38-36-34-32-30-28-19-17-15-13-11-9-7-2)47-106-79-7
0(104)68(102)72(57(46-90)112-79)113-81-71(105)74(64(98)55(44-88)110-81)115-78-60
(84-50(5)92)73(63(97)54(43-87)109-78)114-82-76(117-80-69(103)67(101)61(95)48(3)1
07-80)75(65(99)56(45-89)111-82)116-77-59(83-49(4)91)66(100)62(96)53(42-86)108-77
/h20-21,38,40,48,51-57,59-82,86-90,93,95-105H,6-19,22-37,39,41-47H2,1-5H3,(H,83,
91)(H,84,92)(H,85,94)/b21-20-,40-38+/t48?,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-/m0/s1
SMILESCC1O[C@@H](OC2[C@H](O[C@@H]3OC(CO)[C@@H](O)[C@@H](O)C3NC(C)=O)[C@H](O)C(CO)O[C@@
H]2O[C@H]2C(NC(C)=O)[C@H](OC(CO)[C@@H]2O)O[C@H]2C(O)[C@H](OC(CO)[C@H]2O)O[C@H]2C
(CO)O[C@H](OC[C@@H](NC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC)[C@@H](O)/C=C/CCCCCCCCCCCCC
)C(O)[C@@H]2O)[C@H](O)C(O)[C@H]1O
MS Spectra-     
StatusActive (generated by computational methods)
Calculated physicochemical properties (?):
 Heavy Atoms117Rings6Aromatic Rings0Rotatable Bonds56
 van der Waals
Molecular Volume
1654.08Topological Polar
Surface Area
554.39Hydrogen
Bond Donors
20Hydrogen
Bond Acceptors
32
 logP11.59Molar
Refractivity
439.30