ChemSpider 2D Image | ascr#21 | C19H34O6

ascr#21

  • Molecular FormulaC19H34O6
  • Average mass358.470 Da
  • Monoisotopic mass358.235535 Da
  • ChemSpider ID31150630

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(2E,12R)-12-[(3,6-Dideoxy-α-L-arabino-hexopyranosyl)oxy]-2-tridecenoic acid [ACD/IUPAC Name]
(2E,12R)-12-[(3,6-Didesoxy-α-L-arabino-hexopyranosyl)oxy]-2-tridecensäure [German] [ACD/IUPAC Name]
1355681-13-8 [RN]
2-Tridecenoic acid, 12-[(3,6-dideoxy-α-L-arabino-hexopyranosyl)oxy]-, (2E,12R)- [ACD/Index Name]
Acide (2E,12R)-12-[(3,6-didésoxy-α-L-arabino-hexopyranosyl)oxy]-2-tridécénoïque [French] [ACD/IUPAC Name]
ascr#21
(2E,12R)-12-[(3,6-dideoxy-α-L-arabino-hexopyranosyl)oxy]tridec-2-enoic acid
12R-(3,6-dideoxy-α-L-arabino-hexopyranosyloxy)-2E-tridecanoic acid
12R-(3'R,5'R-dihydroxy-6'S-methyl-(2H)-tetrahydropyran-2'-yloxy)-2E-tridecanoic acid
12R-(3'R,5'R-dihydroxy-6'S-methyl-(2H)-tetrahydropyran-2'-yloxy)-2E-tridecenoic acid

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

1355681-13-8; 1355681-57-0 [DBID]
1355681-13-81355681-57-0 [DBID]
  • Miscellaneous

    • Chemical Class:

      An (<locant>omega</locant><minus/>1)-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (2<stereo>E</stereo>,12<stereo>R</stereo>)-12-hydroxytridec-2-enoic acid with ascarylopyranose (the <stereo>alpha</stereo> anomer). It is a metabolite of the nematode <ital>Caenorhabditis elegans</ital>. ChEBI CHEBI:78959
      An (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (2E,12R)-12-hydroxytridec-2-enoic acid with ascarylopyranose (the alpha anomer). It is a me tabolite of the nematode Caenorhabditis elegans. ChEBI CHEBI:78959
      An (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (2E,12R)-12-hydroxytridec-2-enoic; acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:78959

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

Density: 1.1±0.1 g/cm3
Boiling Point: 540.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.3 mmHg at 25°C
Enthalpy of Vaporization: 94.1±6.0 kJ/mol
Flash Point: 185.0±23.6 °C
Index of Refraction: 1.511
Molar Refractivity: 96.0±0.4 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 0
ACD/LogP: 3.65
ACD/LogD (pH 5.5): 1.84
ACD/BCF (pH 5.5): 9.57
ACD/KOC (pH 5.5): 104.48
ACD/LogD (pH 7.4): 0.05
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.68
Polar Surface Area: 96 Å2
Polarizability: 38.0±0.5 10-24cm3
Surface Tension: 46.5±5.0 dyne/cm
Molar Volume: 320.2±5.0 cm3

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