In-Silico Structure database (LMISSD)

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LM IDLMSP0503AD04
Common Name-
Systematic NameGalβ1-4GalNAcβ1-3Galβ1-3GalNAcβ1-4Galβ1-4Glcβ-Cer(d18:1/22:0)
Synonyms-
Exact Mass
1675.9760 (neutral)    Calculate m/z:
FormulaC80H145N3O33
CategorySphingolipids [SP]
Main ClassNeutral glycosphingolipids [SP05]
Sub ClassGalNAcβ1-4Galβ1-4Glc- (Ganglio series) [SP0503]
PubChem Compound ID (CID)44260511
InChIKeyXEGTXEFOICSRCC-GKCUYTJKSA-N
InChIInChI=1S/C80H145N3O33/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-3
8-56(93)83-48(49(92)37-35-33-31-29-27-25-18-16-14-12-10-8-6-2)45-105-77-67(102)6
4(99)72(54(43-88)110-77)114-79-68(103)65(100)71(55(44-89)111-79)112-76-58(82-47(
4)91)73(60(95)51(40-85)106-76)115-80-69(104)74(61(96)52(41-86)108-80)116-75-57(8
1-46(3)90)62(97)70(53(42-87)109-75)113-78-66(101)63(98)59(94)50(39-84)107-78/h35
,37,48-55,57-80,84-89,92,94-104H,5-34,36,38-45H2,1-4H3,(H,81,90)(H,82,91)(H,83,9
3)/b37-35+/t48-,49+,50?,51?,52?,53?,54?,55?,57?,58?,59-,60-,61-,62+,63-,64+,65+,
66?,67?,68?,69?,70-,71-,72+,73+,74-,75-,76-,77+,78-,79-,80-/m0/s1
SMILESCC(=O)NC1[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@H](O[C@@H]4OC(CO)[C
@H](O)[C@H](O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@@H](O)C(CO)O[C@H]1O[C@H]1C(CO)O[C@@H]
(O[C@@H]2C(CO)O[C@@H](OC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCCCC)[C@H](O)/C=C/CCCCCCCCC
CCCC)C(O)[C@H]2O)C(O)[C@H]1O
MS Spectra-     
StatusActive (generated by computational methods)
Calculated physicochemical properties (?):
 Heavy Atoms116Rings6Aromatic Rings0Rotatable Bonds56
 van der Waals
Molecular Volume
1630.91Topological Polar
Surface Area
574.62Hydrogen
Bond Donors
21Hydrogen
Bond Acceptors
33
 logP10.29Molar
Refractivity
432.07