In-Silico Structure database (LMISSD)

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LM IDLMSP0503AD05
Common Name-
Systematic NameGalβ1-4GalNAcβ1-3Galβ1-3GalNAcβ1-4Galβ1-4Glcβ-Cer(d18:1/24:0)
Synonyms-
Exact Mass
1704.0073 (neutral)    Calculate m/z:
FormulaC82H149N3O33
CategorySphingolipids [SP]
Main ClassNeutral glycosphingolipids [SP05]
Sub ClassGalNAcβ1-4Galβ1-4Glc- (Ganglio series) [SP0503]
PubChem Compound ID (CID)44260512
InChIKeyARVVRGJXJFICOB-JIHUQOPRSA-N
InChIInChI=1S/C82H149N3O33/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-3
6-38-40-58(95)85-50(51(94)39-37-35-33-31-29-27-18-16-14-12-10-8-6-2)47-107-79-69
(104)66(101)74(56(45-90)112-79)116-81-70(105)67(102)73(57(46-91)113-81)114-78-60
(84-49(4)93)75(62(97)53(42-87)108-78)117-82-71(106)76(63(98)54(43-88)110-82)118-
77-59(83-48(3)92)64(99)72(55(44-89)111-77)115-80-68(103)65(100)61(96)52(41-86)10
9-80/h37,39,50-57,59-82,86-91,94,96-106H,5-36,38,40-47H2,1-4H3,(H,83,92)(H,84,93
)(H,85,95)/b39-37+/t50-,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
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)CCCCCCCCCCCCCCCCCCCCCCC)[C@H](O)/C=C/CCCCCCC
CCCCCC)C(O)[C@H]2O)C(O)[C@H]1O
MS Spectra-     
StatusActive (generated by computational methods)
Calculated physicochemical properties (?):
 Heavy Atoms118Rings6Aromatic Rings0Rotatable Bonds58
 van der Waals
Molecular Volume
1665.51Topological Polar
Surface Area
574.62Hydrogen
Bond Donors
21Hydrogen
Bond Acceptors
33
 logP11.07Molar
Refractivity
441.30