Structure database (LMSD)

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LM IDLMSP0504AF02
Common Nametype I A antigen(d18:1/18:0)
Systematic NameGalNAcα1-3(Fucα1-2)Galβ1-3GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/18:0)
Synonyms-
Exact Mass
1603.9185 (neutral)    Calculate m/z:
FormulaC76H137N3O32
CategorySphingolipids [SP]
Main ClassNeutral glycosphingolipids [SP05]
Sub ClassGalβ1-3GlcNAcβ1-3Galβ1-4Glc- (Lacto series) [SP0504]
PubChem CID44260653
InChIKeyLDKKJVMHRJQOCV-OCSNXZPWSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C76H137N3O32/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-52(88)79-
45(46(87)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2)41-100-73-64(98)62(96)66(51(4
0-84)106-73)107-75-65(99)68(58(92)49(38-82)104-75)109-72-54(78-44(5)86)67(57(91)
48(37-81)103-72)108-76-70(111-74-63(97)61(95)55(89)42(3)101-74)69(59(93)50(39-83
)105-76)110-71-53(77-43(4)85)60(94)56(90)47(36-80)102-71/h32,34,42,45-51,53-76,8
0-84,87,89-99H,6-31,33,35-41H2,1-5H3,(H,77,85)(H,78,86)(H,79,88)/b34-32+/t42?,45
-,46+,47?,48?,49?,50?,51?,53?,54?,55+,56-,57+,58-,59-,60+,61?,62+,63-,64?,65?,66
+,67+,68-,69-,70?,71?,72-,73+,74+,75-,76-/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)C5NC(=O)C)C4O[C@H]4
OC(C)[C@@H](O)C(O)[C@@H]4O)C3NC(=O)C)C2O)[C@H](O)C1O)([H])(NC(CCCCCCCCCCCCCCCCC)
=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
StatusActive (generated by computational methods)
Calculated physicochemical properties (?):
 Heavy Atoms111Rings6Aromatic Rings0Rotatable Bonds51
 van der Waals
Molecular Volume
1552.92Topological Polar
Surface Area
554.39Hydrogen
Bond Donors
20Hydrogen
Bond Acceptors
32
 logP9.48Molar
Refractivity
411.70