Structure database (LMSD)

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LM IDLMSP0506AA08
Common Name-
Systematic NameFucα1-2Galα1-3Galβ1-4Glcβ-Cer(d18:1/26:1(17Z))
Synonyms-
Exact Mass
1307.8693 (neutral)    Calculate m/z:
FormulaC68H125NO22
CategorySphingolipids [SP]
Main ClassNeutral glycosphingolipids [SP05]
Sub ClassGalα1-3Galβ1-4Glc- (Isoglobo series) [SP0506]
PubChem CID44261859
InChIKeyAOCVFIQPWHHXHO-PTFQUSBCSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C68H125NO22/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-27-29-31-33
-35-37-39-41-52(74)69-47(48(73)40-38-36-34-32-30-28-17-15-13-11-9-7-5-2)45-84-65
-60(82)58(80)62(51(44-72)88-65)89-67-61(83)63(55(77)50(43-71)86-67)90-68-64(57(7
9)54(76)49(42-70)87-68)91-66-59(81)56(78)53(75)46(3)85-66/h18-19,38,40,46-51,53-
68,70-73,75-83H,4-17,20-37,39,41-45H2,1-3H3,(H,69,74)/b19-18-,40-38+/t46?,47-,48
+,49?,50?,51?,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)C3O[C@@H]3OC(C)[C@@H](O)C(O)[C@@H]3O)C2O)[C@H](O)C1O)([H])(NC(CCCCCCCCCCCCCC
C/C=C\CCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
StatusActive (generated by computational methods)
Calculated physicochemical properties (?):
 Heavy Atoms91Rings4Aromatic Rings0Rotatable Bonds50
 van der Waals
Molecular Volume
1331.98Topological Polar
Surface Area
374.21Hydrogen
Bond Donors
14Hydrogen
Bond Acceptors
23
 logP13.00Molar
Refractivity
353.98