ChemSpider 2D Image | Fumonisin B2 | C34H59NO14

Fumonisin B2

  • Molecular FormulaC34H59NO14
  • Average mass705.831 Da
  • Monoisotopic mass705.393555 Da
  • ChemSpider ID2015284

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(2R,2'R)-2,2'-{[(5R,6R,7S,9S,16R,18S,19S)-19-Amino-16,18-dihydroxy-5,9-dimethyl-6,7-icosandiyl]bis[oxy(2-oxo-2,1-ethandiyl)]}dibernsteinsäure [German] [ACD/IUPAC Name]
(2R,2'R)-2,2'-{[(5R,6R,7S,9S,16R,18S,19S)-19-Amino-16,18-dihydroxy-5,9-dimethyl-6,7-icosanediyl]bis[oxy(2-oxo-2,1-ethanediyl)]}disuccinic acid [ACD/IUPAC Name]
1,2,3-Propanetricarboxylic acid, 1,1'-[(1S,2R)-1-[(2S,9R,11S,12S)-12-amino-9,11-dihydroxy-2-methyltridecyl]-2-[(1R)-1-methylpentyl]-1,2-ethanediyl] ester, (2R,2'R)- [ACD/Index Name]
116355-84-1 [RN]
Acide (2R,2'R)-2,2'-{[(5R,6R,7S,9S,16R,18S,19S)-19-amino-16,18-dihydroxy-5,9-diméthyl-6,7-icosanediyl]bis[oxy(2-oxo-2,1-éthanediyl)]}disuccinique [French] [ACD/IUPAC Name]
Fumonisin B2
(2R)-2-[2-[(5R,6R,7S,9S,16R,18S,19S)-19-amino-6-[(3R)-3,4-dicarboxybutanoyl]oxy-16,18-dihydroxy-5,9-dimethylicosan-7-yl]oxy-2-oxoethyl]butanedioic acid
(2R,2'R)-2,2'-{[(5R,6R,7S,9S,16R,18S,19S)-19-amino-16,18-dihydroxy-5,9-dimethylicosane-6,7-diyl]bis[oxy(2-oxoethane-2,1-diyl)]}dibutanedioic acid
1,1'-[(1S,2R)-1-[(2S,9R,11S,12S)-12-amino-9,11-dihydroxy-2-methyltridecyl]-2-[(1R)-1-methylpentyl]-1,2-ethanediyl]ester-1,2,3-propanetricarboxylic acid
2-[2-[19-amino-6-(3,4-dicarboxybutanoyloxy)-16,18-dihydroxy-5,9-dimethylicosan-7-yl]oxy-2-oxoethyl]butanedioic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

34142_RIEDEL [DBID]
  • Miscellaneous

    • Chemical Class:

      A fumonisin that is (2S,3S,12S,14S,15R,16R)-2-amino-12,16-dimethylicosane-3,14,15-triol in which the hydroxy groups at positions 14 and 15 have each been esterified by condensation with the 1-carboxy group of 3-carboxyglutaric acid (giving a 3-carboxyglutarate ester group with <stereo>R</stereo> configuration in each case). ChEBI CHEBI:38225
      A fumonisin that is (2S,3S,12S,14S,15R,16R)-2-amino-12,16-dimethylicosane-3,14,15-triol in which the hydroxy groups at positions 14 and 15 have each been esterified by condensation with the 1-carboxy group of 3-carboxyglutaric acid (giving a 3-carboxyglutarate ester group with R configuration in each case). ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:38225

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

Density: 1.2±0.1 g/cm3
Boiling Point: 864.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 142.8±6.0 kJ/mol
Flash Point: 476.6±34.3 °C
Index of Refraction: 1.520
Molar Refractivity: 175.6±0.3 cm3
#H bond acceptors: 15
#H bond donors: 8
#Freely Rotating Bonds: 31
#Rule of 5 Violations: 3
ACD/LogP: 4.39
ACD/LogD (pH 5.5): -1.34
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.43
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 268 Å2
Polarizability: 69.6±0.5 10-24cm3
Surface Tension: 53.4±3.0 dyne/cm
Molar Volume: 577.3±3.0 cm3

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