Structure database (LMSD)

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LM IDLMSP0503AD03
Common Name-
Systematic NameGalβ1-4GalNAcβ1-3Galβ1-3GalNAcβ1-4Galβ1-4Glcβ-Cer(d18:1/20:0)
Synonyms-
Exact Mass
1647.9447 (neutral)    Calculate m/z:
FormulaC78H141N3O33
CategorySphingolipids [SP]
Main ClassNeutral glycosphingolipids [SP05]
Sub ClassGalNAcβ1-4Galβ1-4Glc- (Ganglio series) [SP0503]
PubChem CID44260510
InChIKeyRDDMJUIJHUOWAQ-NKDHYPJESA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C78H141N3O33/c1-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-54(91)81-46(47(90)35-33-31-29-27-25-23-18-16-14-12-10-8-6-2)43-103-75-65(100)62(97)70(52(41-86)108-75)112-77-66(101)63(98)69(53(42-87)109-77)110-74-56(80-45(4)89)71(58(93)49(38-83)104-74)113-78-67(102)72(59(94)50(39-84)106-78)114-73-55(79-44(3)88)60(95)68(51(40-85)107-73)111-76-64(99)61(96)57(92)48(37-82)105-76/h33,35,46-53,55-78,82-87,90,92-102H,5-32,34,36-43H2,1-4H3,(H,79,88)(H,80,89)(H,81,91)/b35-33+/t46-,47+,48?,49?,50?,51?,52?,53?,55?,56?,57-,58-,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]6OC(CO)[C@H](O)[C@H](O)C6O)[C@H](O)C5NC(=O)C)C4O)C3NC(=O)C)[C@H](O)C2O)[C@H](O)C1O)([H])(NC(CCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
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StatusActive (generated by computational methods)
Calculated physicochemical properties (?):
 Heavy Atoms114Rings6Aromatic Rings0Rotatable Bonds54
 van der Waals
Molecular Volume
1596.31Topological Polar
Surface Area
574.62Hydrogen
Bond Donors
21Hydrogen
Bond Acceptors
33
 logP9.51Molar
Refractivity
422.83