Structure database (LMSD)

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LM IDLMSP0506AA02
Common Name-
Systematic NameFucα1-2Galα1-3Galβ1-4Glcβ-Cer(d18:1/18:0)
Synonyms-
Exact Mass
1197.7598 (neutral)    Calculate m/z:
FormulaC60H111NO22
CategorySphingolipids [SP]
Main ClassNeutral glycosphingolipids [SP05]
Sub ClassGalα1-3Galβ1-4Glc- (Isoglobo series) [SP0506]
PubChem CID44261853
InChIKeyGCKQNYSTGJVYAP-BBPYCWISSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C60H111NO22/c1-4-6-8-10-12-14-16-18-19-21-23-25-27-29-31-33-44(66)61-39
(40(65)32-30-28-26-24-22-20-17-15-13-11-9-7-5-2)37-76-57-52(74)50(72)54(43(36-64
)80-57)81-59-53(75)55(47(69)42(35-63)78-59)82-60-56(49(71)46(68)41(34-62)79-60)8
3-58-51(73)48(70)45(67)38(3)77-58/h30,32,38-43,45-60,62-65,67-75H,4-29,31,33-37H
2,1-3H3,(H,61,66)/b32-30+/t38?,39-,40+,41?,42?,43?,45+,46-,47-,48?,49-,50+,51-,5
2?,53?,54+,55-,56?,57+,58-,59-,60?/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
CCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
StatusActive (generated by computational methods)
Calculated physicochemical properties (?):
 Heavy Atoms83Rings4Aromatic Rings0Rotatable Bonds43
 van der Waals
Molecular Volume
1196.22Topological Polar
Surface Area
374.21Hydrogen
Bond Donors
14Hydrogen
Bond Acceptors
23
 logP10.11Molar
Refractivity
317.13