Structure database (LMSD)

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LM IDLMSP0506AA01
Common Name-
Systematic NameFucα1-2Galα1-3Galβ1-4Glcβ-Cer(d18:1/16:0)
Synonyms-
Exact Mass
1169.7285 (neutral)    Calculate m/z:
FormulaC58H107NO22
CategorySphingolipids [SP]
Main ClassNeutral glycosphingolipids [SP05]
Sub ClassGalα1-3Galβ1-4Glc- (Isoglobo series) [SP0506]
PubChem CID44261852
InChIKeyQBUZAZROCUYNAM-STAGJRGDSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C58H107NO22/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-38(63)37(59-42(64
)31-29-27-25-23-21-19-17-15-13-11-9-7-5-2)35-74-55-50(72)48(70)52(41(34-62)78-55
)79-57-51(73)53(45(67)40(33-61)76-57)80-58-54(47(69)44(66)39(32-60)77-58)81-56-4
9(71)46(68)43(65)36(3)75-56/h28,30,36-41,43-58,60-63,65-73H,4-27,29,31-35H2,1-3H
3,(H,59,64)/b30-28+/t36?,37-,38+,39?,40?,41?,43+,44-,45-,46?,47-,48+,49-,50?,51?
,52+,53-,54?,55+,56-,57-,58?/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)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
StatusActive (generated by computational methods)
Calculated physicochemical properties (?):
 Heavy Atoms81Rings4Aromatic Rings0Rotatable Bonds41
 van der Waals
Molecular Volume
1161.62Topological Polar
Surface Area
374.21Hydrogen
Bond Donors
14Hydrogen
Bond Acceptors
23
 logP9.33Molar
Refractivity
307.90