Structure database (LMSD)

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LM IDLMSP0504AF03
Common Nametype I A antigen(d18:1/20:0)
Systematic NameGalNAcα1-3(Fucα1-2)Galβ1-3GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/20:0)
Synonyms-
Exact Mass
1631.9498 (neutral)    Calculate m/z:
FormulaC78H141N3O32
CategorySphingolipids [SP]
Main ClassNeutral glycosphingolipids [SP05]
Sub ClassGalβ1-3GlcNAcβ1-3Galβ1-4Glc- (Lacto series) [SP0504]
PubChem CID44260654
InChIKeyXYWBDAASRXULQL-RIUNHQAFSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C78H141N3O32/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-54(
90)81-47(48(89)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2)43-102-75-66(100)64(98)
68(53(42-86)108-75)109-77-67(101)70(60(94)51(40-84)106-77)111-74-56(80-46(5)88)6
9(59(93)50(39-83)105-74)110-78-72(113-76-65(99)63(97)57(91)44(3)103-76)71(61(95)
52(41-85)107-78)112-73-55(79-45(4)87)62(96)58(92)49(38-82)104-73/h34,36,44,47-53
,55-78,82-86,89,91-101H,6-33,35,37-43H2,1-5H3,(H,79,87)(H,80,88)(H,81,90)/b36-34
+/t44?,47-,48+,49?,50?,51?,52?,53?,55?,56?,57+,58-,59+,60-,61-,62+,63?,64+,65-,6
6?,67?,68+,69+,70-,71-,72?,73?,74-,75+,76+,77-,78-/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(CCCCCCCCCCCCCCCCCC
C)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
StatusActive (generated by computational methods)
Calculated physicochemical properties (?):
 Heavy Atoms113Rings6Aromatic Rings0Rotatable Bonds53
 van der Waals
Molecular Volume
1587.52Topological Polar
Surface Area
554.39Hydrogen
Bond Donors
20Hydrogen
Bond Acceptors
32
 logP10.26Molar
Refractivity
420.93