Structure database (LMSD)

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LM IDLMSP0506AI01
Common Name-
Systematic NameGalNAcα1-3GalNAcβ1-3Galα1-3(Galβ1-4GlcNAcβ1-6)Galβ1-4Glcβ-Cer(d18:1/16:0)
Synonyms-
Exact Mass
1794.9615 (neutral)    Calculate m/z:
FormulaC82H146N4O38
CategorySphingolipids [SP]
Main ClassNeutral glycosphingolipids [SP05]
Sub ClassGalα1-3Galβ1-4Glc- (Isoglobo series) [SP0506]
PubChem CID44261876
InChIKeyRKBYDGMFVVJATH-AEABHCPISA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C82H146N4O38/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-46(96)45(86-54(
97)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2)40-111-79-68(108)66(106)72(52(39-92
)118-79)121-82-70(110)75(62(102)53(119-82)41-112-76-56(84-43(4)94)64(104)71(51(3
8-91)117-76)120-80-67(107)65(105)59(99)48(35-88)115-80)124-81-69(109)74(61(101)5
0(37-90)116-81)123-78-57(85-44(5)95)73(60(100)49(36-89)114-78)122-77-55(83-42(3)
93)63(103)58(98)47(34-87)113-77/h30,32,45-53,55-82,87-92,96,98-110H,6-29,31,33-4
1H2,1-5H3,(H,83,93)(H,84,94)(H,85,95)(H,86,97)/b32-30+/t45-,46+,47?,48?,49?,50?,
51?,52?,53?,55?,56?,57?,58-,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
SMILES[C@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](
O)[C@H](O)C4O)[C@H](O)C3NC(=O)C)[C@H](O)[C@H](O[C@H]3OC(CO)[C@H](O)[C@H](O[C@@H]
4OC(CO)[C@H](O)[C@H](O[C@H]5OC(CO)[C@H](O)[C@H](O)C5NC(=O)C)C4NC(=O)C)C3O)C2O)[C
@H](O)C1O)([H])(NC(CCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
StatusActive (generated by computational methods)
Calculated physicochemical properties (?):
 Heavy Atoms124Rings7Aromatic Rings0Rotatable Bonds54
 van der Waals
Molecular Volume
1705.46Topological Polar
Surface Area
664.71Hydrogen
Bond Donors
24Hydrogen
Bond Acceptors
38
 logP7.64Molar
Refractivity
451.64