Structure database (LMSD)

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LM IDLMSP0504AE06
Common Nametype I B antigen(d18:1/26:0)
Systematic NameGalα1-3(Fucα1-2)Galβ1-3GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/26:0)
Synonyms-
Exact Mass
1675.0172 (neutral)    Calculate m/z:
FormulaC82H150N2O32
CategorySphingolipids [SP]
Main ClassNeutral glycosphingolipids [SP05]
Sub ClassGalβ1-3GlcNAcβ1-3Galβ1-4Glc- (Lacto series) [SP0504]
PubChem CID44260649
InChIKeyKQKOYCATHUTLKX-JNIQWUKQSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C82H150N2O32/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-30-32-3
4-36-38-40-42-58(92)84-51(52(91)41-39-37-35-33-31-29-18-16-14-12-10-8-6-2)48-105
-78-70(103)67(100)72(57(47-89)111-78)112-81-71(104)74(63(96)55(45-87)109-81)114-
77-59(83-50(4)90)73(62(95)54(44-86)107-77)113-82-76(116-79-68(101)65(98)60(93)49
(3)106-79)75(64(97)56(46-88)110-82)115-80-69(102)66(99)61(94)53(43-85)108-80/h39
,41,49,51-57,59-82,85-89,91,93-104H,5-38,40,42-48H2,1-4H3,(H,83,90)(H,84,92)/b41
-39+/t49?,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
SMILES[C@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[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)C5O)C4O[C@H]4OC(C)[
C@@H](O)C(O)[C@@H]4O)C3NC(=O)C)C2O)[C@H](O)C1O)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCCC
C)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
StatusActive (generated by computational methods)
Calculated physicochemical properties (?):
 Heavy Atoms116Rings6Aromatic Rings0Rotatable Bonds58
 van der Waals
Molecular Volume
1648.36Topological Polar
Surface Area
545.52Hydrogen
Bond Donors
20Hydrogen
Bond Acceptors
32
 logP12.45Molar
Refractivity
437.03