Structure database (LMSD)

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LM IDLMSP0601AB07
Common NameSSEA-4 antigen(d18:1/24:1(15Z))
Systematic NameNeuAcα2-3Galβ1-3GalNAcβ1-3Galα1-4Galβ1-4Glcβ-Cer(d18:1/24:1(15Z))
Synonyms-
Exact Mass
1790.0077 (neutral)    Calculate m/z:
FormulaC85H151N3O36
CategorySphingolipids [SP]
Main ClassAcidic glycosphingolipids [SP06]
Sub ClassGangliosides [SP0601]
PubChem CID44261978
InChIKeySMEUXGWMJZOEDN-WVTRVKIPSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C85H151N3O36/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-3
6-38-40-60(100)88-51(52(97)39-37-35-33-31-29-27-18-16-14-12-10-8-6-2)48-113-80-6
9(107)67(105)73(58(46-93)117-80)119-81-70(108)68(106)74(59(47-94)118-81)120-82-7
1(109)77(65(103)56(44-91)115-82)122-79-62(87-50(4)96)75(64(102)55(43-90)114-79)1
21-83-72(110)78(66(104)57(45-92)116-83)124-85(84(111)112)41-53(98)61(86-49(3)95)
76(123-85)63(101)54(99)42-89/h19-20,37,39,51-59,61-83,89-94,97-99,101-110H,5-18,
21-36,38,40-48H2,1-4H3,(H,86,95)(H,87,96)(H,88,100)(H,111,112)/b20-19-,39-37+/t5
1-,52+,53?,54+,55?,56?,57?,58?,59?,61+,62?,63+,64-,65-,66-,67+,68+,69?,70?,71?,7
2?,73+,74-,75+,76?,77-,78-,79-,80+,81-,82?,83-,85-/m0/s1
SMILES-
StatusActive (generated by computational methods)
Calculated physicochemical properties (?):
 Heavy Atoms124Rings6Aromatic Rings0Rotatable Bonds60
 van der Waals
Molecular Volume
1738.50Topological Polar
Surface Area
632.15Hydrogen
Bond Donors
23Hydrogen
Bond Acceptors
36
 logP10.34Molar
Refractivity
458.92