ChemSpider 2D Image | Ganglioside GM2 (d18:1/9Z-18:1) | C67H119N3O26

Ganglioside GM2 (d18:1/9Z-18:1)

  • Molecular FormulaC67H119N3O26
  • Average mass1382.666 Da
  • Monoisotopic mass1381.808228 Da
  • ChemSpider ID16744923

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 22 of 23 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Ganglioside GM2 (d18:1/9Z-18:1)
(2S,5S,6S)-5-Acetamido-2-{[(2R,3S,4R,5R,6S)-3-{[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}-6-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-({(2S,3 R,4E)-3-hydroxy-2-[(9Z)-9-octadecenoylamino]-4-octadecen-1-yl}oxy)tetrahydro-2H-pyran-3-yl]oxy}-5-hydroxy-2-(hydroxymethyl)tetrahydro-2H-pyran-4-yl]oxy}-6-hydroxy-4-[(1S,2R)-1,2,3-trihydroxypropyl]tet rahydro-2H-pyran-2-carbonsäure [German] [ACD/IUPAC Name]
(2S,5S,6S)-5-Acetamido-2-{[(2R,3S,4R,5R,6S)-3-{[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}-6-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-({(2S,3 R,4E)-3-hydroxy-2-[(9Z)-9-octadecenoylamino]-4-octadecen-1-yl}oxy)tetrahydro-2H-pyran-3-yl]oxy}-5-hydroxy-2-(hydroxymethyl)tetrahydro-2H-pyran-4-yl]oxy}-6-hydroxy-4-[(1S,2R)-1,2,3-trihydroxypropyl]tet rahydro-2H-pyran-2-carboxylic acid [ACD/IUPAC Name]
104443-57-4 [RN]
Acide (2S,5S,6S)-5-acétamido-2-{[(2R,3S,4R,5R,6S)-3-{[(2S,3R,4R,5R,6R)-3-acétamido-4,5-dihydroxy-6-(hydroxyméthyl)tétrahydro-2H-pyran-2-yl]oxy}-6-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxyméthyl)-6-( {(2S,3R,4E)-3-hydroxy-2-[(9Z)-9-octadecenoylamino]-4-octadécén-1-yl}oxy)tétrahydro-2H-pyran-3-yl]oxy}-5-hydroxy-2-(hydroxyméthyl)tétrahydro-2H-pyran-4-yl]oxy}-6-hydroxy-4-[(1S,2R)-1,2,3-trihydroxyprop yl]tétrahydro-2H-pyrane-2-carboxylique [French] [ACD/IUPAC Name]
GalNAc-β1->4(Neu5Ac-α2->3)Gal-β1->4Glc-β1->1'Cer
Ganglioside GM2
GM2
II3NeuAcGgOse3Cer
N-Acetyl-D-galactosaminyl-(N-acetylneuraminyl)-D-galactosyl-1,4-β-D-glucosyl-N-acylsphingosine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 1419.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 243.1±6.0 kJ/mol
Flash Point: 812.3±34.3 °C
Index of Refraction: 1.581
Molar Refractivity: 350.3±0.4 cm3
#H bond acceptors: 29
#H bond donors: 17
#Freely Rotating Bonds: 48
#Rule of 5 Violations: 4
ACD/LogP: 9.40
ACD/LogD (pH 5.5): 3.56
ACD/BCF (pH 5.5): 46.12
ACD/KOC (pH 5.5): 59.64
ACD/LogD (pH 7.4): 3.18
ACD/BCF (pH 7.4): 19.44
ACD/KOC (pH 7.4): 25.14
Polar Surface Area: 461 Å2
Polarizability: 138.9±0.5 10-24cm3
Surface Tension: 69.1±5.0 dyne/cm
Molar Volume: 1050.7±5.0 cm3

Click to predict properties on the Chemicalize site


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