Structure database (LMSD)

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LM IDLMSP0509AA08
Common Name-
Systematic NameGalα1-4Galβ-Cer(d18:1/26:1(17Z))
Synonyms-
Exact Mass
999.7586 (neutral)    Calculate m/z:
FormulaC56H105NO13
CategorySphingolipids [SP]
Main ClassNeutral glycosphingolipids [SP05]
Sub ClassGal- (Gala series) [SP0509]
AbbrevHex2Cer 44:2;O2
PubChem CID44261963
InChIKeyZUFRMROYCSRBIP-AETVJNGNSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C56H105NO13/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-48(61)57-44(45(60)39-37-35-33-31-29-27-16-14-12-10-8-6-4-2)43-67-55-53(66)51(64)54(47(42-59)69-55)70-56-52(65)50(63)49(62)46(41-58)68-56/h17-18,37,39,44-47,49-56,58-60,62-66H,3-16,19-36,38,40-43H2,1-2H3,(H,57,61)/b18-17-,39-37+/t44-,45+,46?,47?,49-,50-,51+,52?,53?,54-,55+,56?/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](O)C2O)[C@H](O)C1O)([H])(NC(CCCCCCCCCCCCCCC/C=C\CCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
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StatusActive (generated by computational methods)
Calculated physicochemical properties (?):
 Heavy Atoms70Rings2Aromatic Rings0Rotatable Bonds45
 van der Waals
Molecular Volume
1069.99Topological Polar
Surface Area
232.00Hydrogen
Bond Donors
9Hydrogen
Bond Acceptors
13
 logP13.18Molar
Refractivity
284.51