Structure database (LMSD)

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LM IDLMSP0506AD01
Common NameForssman-like iGb4(d18:1/16:0)
Systematic NameGalNAcα1-3GalNAcβ1-3Galα1-3Galβ1-4Glcβ-Cer(d18:1/16:0)
Synonyms-
Exact Mass
1429.8293 (neutral)    Calculate m/z:
FormulaC68H123N3O28
CategorySphingolipids [SP]
Main ClassNeutral glycosphingolipids [SP05]
Sub ClassGalα1-3Galβ1-4Glc- (Isoglobo series) [SP0506]
PubChem CID44261860
InChIKeyOLNWLCLMLVXFSV-LWBCQACWSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C68H123N3O28/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-42(79)41(71-48(8
0)32-30-28-26-24-22-20-18-16-14-12-10-8-6-2)38-90-66-57(87)56(86)60(47(37-76)95-
66)96-67-59(89)63(54(84)46(36-75)93-67)99-68-58(88)62(53(83)45(35-74)94-68)98-65
-50(70-40(4)78)61(52(82)44(34-73)92-65)97-64-49(69-39(3)77)55(85)51(81)43(33-72)
91-64/h29,31,41-47,49-68,72-76,79,81-89H,5-28,30,32-38H2,1-4H3,(H,69,77)(H,70,78
)(H,71,80)/b31-29+/t41-,42+,43?,44?,45?,46?,47?,49?,50?,51-,52-,53-,54-,55+,56+,
57?,58?,59?,60+,61+,62-,63-,64?,65-,66+,67-,68?/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)C4NC(=O)C)C
3O)C2O)[C@H](O)C1O)([H])(NC(CCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
StatusActive (generated by computational methods)
Calculated physicochemical properties (?):
 Heavy Atoms99Rings5Aromatic Rings0Rotatable Bonds47
 van der Waals
Molecular Volume
1391.72Topological Polar
Surface Area
493.40Hydrogen
Bond Donors
18Hydrogen
Bond Acceptors
28
 logP8.41Molar
Refractivity
368.68