ChemSpider 2D Image | Trigalacturonic acid | C18H26O19

Trigalacturonic acid

  • Molecular FormulaC18H26O19
  • Average mass546.388 Da
  • Monoisotopic mass546.106812 Da
  • ChemSpider ID2339011

  • defined stereocentres - 14 of 14 defined stereocentres

More details:

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

6037-45-2 [RN]
Acide α-D-galactopyranuronosyl-(1->4)-α-D-galactopyranuronosyl-(1->4)-D-galacturonique [French] [ACD/IUPAC Name]
D-Galacturonic acid, O-α-D-galactopyranuronosyl-(1->4)-O-α-D-galactopyranuronosyl-(1->4)- [ACD/Index Name]
Trigalacturonic acid
α-D-Galactopyranuronosyl-(1->4)-α-D-galactopyranuronosyl-(1->4)-D-galacturonic acid [ACD/IUPAC Name]
α-D-Galactopyranuronosyl-(1->4)-α-D-galactopyranuronosyl-(1->4)-D-galacturonsäure [German] [ACD/IUPAC Name]
(2S,3R,4R,5R,6S)-3-[(2S,3R,4S,5R,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxy-6-[(2S,3R,4R,5R)-1,2,4,5-tetrahydroxy-1,6-dioxohexan-3-yl]oxyoxane-2-carboxylic acid
(2S,3R,4S,5R,6S)-6-[(2S,3R,4R,5R,6S)-2-carboxy-6-[(1S,2R,3R,4R)-1-carboxy-1,3,4-trihydroxy-5-oxopentan-2-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
(2S,3R,4S,5R,6S)-6-[(2S,3R,4R,5R,6S)-2-Carboxy-6-[(2S,3R,4R,5R)-2-carboxy-4,5,6-trihydroxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
(2S,3R,4S,5R,6S)-6-{[(2S,3R,4R,5R,6S)-2-CARBOXY-6-{[(1S,2R,3R,4R)-1-CARBOXY-1,3,4-TRIHYDROXY-5-OXOPENTAN-2-YL]OXY}-4,5-DIHYDROXYOXAN-3-YL]OXY}-3,4,5-TRIHYDROXYOXANE-2-CARBOXYLIC ACID
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

68Y215MS20 [DBID]
UNII:68Y215MS20 [DBID]
UNII-68Y215MS20 [DBID]

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

Density: 2.0±0.1 g/cm3
Boiling Point: 1051.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 174.1±6.0 kJ/mol
Flash Point: 358.8±27.8 °C
Index of Refraction: 1.683
Molar Refractivity: 105.5±0.4 cm3
#H bond acceptors: 19
#H bond donors: 11
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 3
ACD/LogP: -1.57
ACD/LogD (pH 5.5): -8.28
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -8.31
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 328 Å2
Polarizability: 41.8±0.5 10-24cm3
Surface Tension: 139.7±5.0 dyne/cm
Molar Volume: 278.2±5.0 cm3

Click to predict properties on the Chemicalize site


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