Structure database (LMSD)

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LM IDLMSP0506AD08
Common NameForssman-like iGb4(d18:1/26:1(17Z))
Systematic NameGalNAcα1-3GalNAcβ1-3Galα1-3Galβ1-4Glcβ-Cer(d18:1/26:1(17Z))
Synonyms-
Exact Mass
1567.9702 (neutral)    Calculate m/z:
FormulaC78H141N3O28
CategorySphingolipids [SP]
Main ClassNeutral glycosphingolipids [SP05]
Sub ClassGalα1-3Galβ1-4Glc- (Isoglobo series) [SP0506]
PubChem CID44261867
InChIKeyMGAKTGJVRPUTGU-KKRAEXJMSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C78H141N3O28/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(90)81-51(52(89)41-39-37-35-33-31-29-18-16-14-12-10-8-6-2)48-100
-76-67(97)66(96)70(57(47-86)105-76)106-77-69(99)73(64(94)56(46-85)103-77)109-78-
68(98)72(63(93)55(45-84)104-78)108-75-60(80-50(4)88)71(62(92)54(44-83)102-75)107
-74-59(79-49(3)87)65(95)61(91)53(43-82)101-74/h19-20,39,41,51-57,59-78,82-86,89,
91-99H,5-18,21-38,40,42-48H2,1-4H3,(H,79,87)(H,80,88)(H,81,90)/b20-19-,41-39+/t5
1-,52+,53?,54?,55?,56?,57?,59?,60?,61-,62-,63-,64-,65+,66+,67?,68?,69?,70+,71+,7
2-,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)C4NC(=O)C)C
3O)C2O)[C@H](O)C1O)([H])(NC(CCCCCCCCCCCCCCC/C=C\CCCCCCCC)=O)[C@]([H])(O)/C=C/CCC
CCCCCCCCCC
StatusActive (generated by computational methods)
Calculated physicochemical properties (?):
 Heavy Atoms109Rings5Aromatic Rings0Rotatable Bonds56
 van der Waals
Molecular Volume
1562.08Topological Polar
Surface Area
493.40Hydrogen
Bond Donors
18Hydrogen
Bond Acceptors
28
 logP12.09Molar
Refractivity
414.76