Structure database (LMSD)

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LM IDLMSP0506AA04
Common Name-
Systematic NameFucα1-2Galα1-3Galβ1-4Glcβ-Cer(d18:1/22:0)
Synonyms-
Exact Mass
1253.8224 (neutral)    Calculate m/z:
FormulaC64H119NO22
CategorySphingolipids [SP]
Main ClassNeutral glycosphingolipids [SP05]
Sub ClassGalα1-3Galβ1-4Glc- (Isoglobo series) [SP0506]
PubChem CID44261855
InChIKeyOTVFGJWKGYVEDU-JMQXILCDSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C64H119NO22/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-25-27-29-31-33-35-37
-48(70)65-43(44(69)36-34-32-30-28-26-24-17-15-13-11-9-7-5-2)41-80-61-56(78)54(76
)58(47(40-68)84-61)85-63-57(79)59(51(73)46(39-67)82-63)86-64-60(53(75)50(72)45(3
8-66)83-64)87-62-55(77)52(74)49(71)42(3)81-62/h34,36,42-47,49-64,66-69,71-79H,4-
33,35,37-41H2,1-3H3,(H,65,70)/b36-34+/t42?,43-,44+,45?,46?,47?,49+,50-,51-,52?,5
3-,54+,55-,56?,57?,58+,59-,60?,61+,62-,63-,64?/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
CCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
StatusActive (generated by computational methods)
Calculated physicochemical properties (?):
 Heavy Atoms87Rings4Aromatic Rings0Rotatable Bonds47
 van der Waals
Molecular Volume
1265.42Topological Polar
Surface Area
374.21Hydrogen
Bond Donors
14Hydrogen
Bond Acceptors
23
 logP11.67Molar
Refractivity
335.60