Structure database (LMSD)

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LM IDLMSP0601AA04
Common NameGM4(d18:1/22:0)
Systematic NameNeuAcα2-3Galβ-Cer(d18:1/22:0)
Synonyms-
Exact Mass
1074.7542 (neutral)    Calculate m/z:
FormulaC57H106N2O16
CategorySphingolipids [SP]
Main ClassAcidic glycosphingolipids [SP06]
Sub ClassGangliosides [SP0601]
PubChem CID44261967
SWISSLIPIDS IDSLM:000485878
InChIKeyAFUBUHOCMLNTEF-MBKYYZFZSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C57H106N2O16/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-25-27-29-31-33-35-3
7-48(66)59-43(44(63)36-34-32-30-28-26-24-17-15-13-11-9-7-5-2)41-72-55-52(69)54(5
1(68)47(40-61)73-55)75-57(56(70)71)38-45(64)49(58-42(3)62)53(74-57)50(67)46(65)3
9-60/h34,36,43-47,49-55,60-61,63-65,67-69H,4-33,35,37-41H2,1-3H3,(H,58,62)(H,59,
66)(H,70,71)/b36-34+/t43-,44+,45?,46+,47?,49+,50+,51-,52?,53?,54-,55+,57-/m0/s1
SMILES-
StatusActive (generated by computational methods)
Calculated physicochemical properties (?):
 Heavy Atoms75Rings2Aromatic Rings0Rotatable Bonds46
 van der Waals
Molecular Volume
1122.02Topological Polar
Surface Area
298.40Hydrogen
Bond Donors
11Hydrogen
Bond Acceptors
16
 logP11.48Molar
Refractivity
295.45