Structure database (LMSD)

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LM IDLMSP0503AC06
Common Name-
Systematic NameGalNAcβ1-3Galβ1-3GalNAcβ1-4Galβ1-4Glcβ-Cer(d18:1/26:0)
Synonyms-
Exact Mass
1569.9858 (neutral)    Calculate m/z:
FormulaC78H143N3O28
CategorySphingolipids [SP]
Main ClassNeutral glycosphingolipids [SP05]
Sub ClassGalNAcβ1-4Galβ1-4Glc- (Ganglio series) [SP0503]
PubChem CID44260505
InChIKeyBYTWNJPLOMVMPP-KFSXLENISA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C78H143N3O28/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-58(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)65(95)71(56(46-85)104-76)107-77-68(98)66(96)70(57(47-86)105-77)106-75-60(80-50(4)88)72(62(92)54(44-83)102-75)108-78-69(99)73(63(93)55(45-84)103-78)109-74-59(79-49(3)87)64(94)61(91)53(43-82)101-74/h39,41,51-57,59-78,82-86,89,91-99H,5-38,40,42-48H2,1-4H3,(H,79,87)(H,80,88)(H,81,90)/b41-39+/t51-,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-/m0/s1
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SMILES
[C@](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[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)C3NC(=O)C)[C@H](O)C2O)[C@H](O)C1O)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
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StatusActive (generated by computational methods)
Calculated physicochemical properties (?):
 Heavy Atoms109Rings5Aromatic Rings0Rotatable Bonds57
 van der Waals
Molecular Volume
1564.72Topological Polar
Surface Area
493.40Hydrogen
Bond Donors
18Hydrogen
Bond Acceptors
28
 logP12.31Molar
Refractivity
414.85