Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMSP0601AB01
Common NameSSEA-4 antigen(d18:1/16:0)
Systematic NameNeuAcα2-3Galβ1-3GalNAcβ1-3Galα1-4Galβ1-4Glcβ-Cer(d18:1/16:0)
Synonyms-
Exact Mass
1679.8982 (neutral)    Calculate m/z:
FormulaC77H137N3O36
CategorySphingolipids [SP]
Main ClassAcidic glycosphingolipids [SP06]
Sub ClassGangliosides [SP0601]
PubChem CID44261972
InChIKeyCTPCDHQUBGDQLV-FPFXEHTASA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C77H137N3O36/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-44(89)43(80-52(9
2)32-30-28-26-24-22-20-18-16-14-12-10-8-6-2)40-105-72-61(99)59(97)65(50(38-85)10
9-72)111-73-62(100)60(98)66(51(39-86)110-73)112-74-63(101)69(57(95)48(36-83)107-
74)114-71-54(79-42(4)88)67(56(94)47(35-82)106-71)113-75-64(102)70(58(96)49(37-84
)108-75)116-77(76(103)104)33-45(90)53(78-41(3)87)68(115-77)55(93)46(91)34-81/h29
,31,43-51,53-75,81-86,89-91,93-102H,5-28,30,32-40H2,1-4H3,(H,78,87)(H,79,88)(H,8
0,92)(H,103,104)/b31-29+/t43-,44+,45?,46+,47?,48?,49?,50?,51?,53+,54?,55+,56-,57
-,58-,59+,60+,61?,62?,63?,64?,65+,66-,67+,68?,69-,70-,71-,72+,73-,74?,75-,77-/m0
/s1
SMILES-
StatusActive (generated by computational methods)
Calculated physicochemical properties (?):
 Heavy Atoms116Rings6Aromatic Rings0Rotatable Bonds53
 van der Waals
Molecular Volume
1602.74Topological Polar
Surface Area
632.15Hydrogen
Bond Donors
23Hydrogen
Bond Acceptors
36
 logP7.45Molar
Refractivity
422.08