Fumonisin A1 (CHEM028734)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 00:39:30 UTC
Update Date2016-11-09 01:18:45 UTC
Accession NumberCHEM028734
Identification
Common NameFumonisin A1
ClassSmall Molecule
DescriptionFumonisin A1 is produced by Fusarium moniliform
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1,2,3-Propanetricarboxylic acid 1,1'-[1-[12-(acetylamino)-4,9,11-trihydroxy-2-methyltridecyl]-2-(1-methylpentyl)-1,2-ethanediyl] ester, 9ciHMDB
2-[2-({6-[(3,4-dicarboxybutanoyl)oxy]-11,16,18-trihydroxy-19-[(1-hydroxyethylidene)amino]-5,9-dimethylicosan-7-yl}oxy)-2-oxoethyl]butanedioateGenerator
Fumonisin a1MeSH
Chemical FormulaC36H61NO16
Average Molecular Mass763.867 g/mol
Monoisotopic Mass763.399 g/mol
CAS Registry Number117415-48-2
IUPAC Name2-[2-({6-[(3,4-dicarboxybutanoyl)oxy]-11,16,18-trihydroxy-19-[(Z)-(1-hydroxyethylidene)amino]-5,9-dimethylicosan-7-yl}oxy)-2-oxoethyl]butanedioic acid
Traditional Name2-[2-({6-[(3,4-dicarboxybutanoyl)oxy]-11,16,18-trihydroxy-19-[(Z)-(1-hydroxyethylidene)amino]-5,9-dimethylicosan-7-yl}oxy)-2-oxoethyl]butanedioic acid
SMILESCCCCC(C)C(OC(=O)CC(CC(O)=O)C(O)=O)C(CC(C)CC(O)CCCCC(O)CC(O)C(C)\N=C(\C)O)OC(=O)CC(CC(O)=O)C(O)=O
InChI IdentifierInChI=1S/C36H61NO16/c1-6-7-10-21(3)34(53-33(47)18-25(36(50)51)16-31(44)45)29(52-32(46)17-24(35(48)49)15-30(42)43)14-20(2)13-26(39)11-8-9-12-27(40)19-28(41)22(4)37-23(5)38/h20-22,24-29,34,39-41H,6-19H2,1-5H3,(H,37,38)(H,42,43)(H,44,45)(H,48,49)(H,50,51)
InChI KeyADACAMXIRQREOB-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as fumonisins. These are diesters of propane-1,2,3-tricarboxylic acid (TCA) and similar long-chain aminopolyol backbones (for FB1: 2S-amino-12S,16R-dimethyl-3S,5R,10R,14S,15R-pentahydroxyeicosane). Structurally, fumonisins resemble the sphingoid bases sphinganine (SA) and sphingosine (SO) to which TCA groups have been added at the C-14 and C-15 positions.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassFumonisins
Direct ParentFumonisins
Alternative Parents
Substituents
  • Fumonisin-skeleton
  • Fumonisin skeleton
  • Hexacarboxylic acid or derivatives
  • Fatty acid ester
  • Fatty acyl
  • Carboxylic acid ester
  • Secondary alcohol
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Polyol
  • Carboxylic acid
  • Carboximidic acid derivative
  • Carboximidic acid
  • Organooxygen compound
  • Organonitrogen compound
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Alcohol
  • Carbonyl group
  • Organic oxide
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.051 g/LALOGPS
logP0.31ALOGPS
logP1.48ChemAxon
logS-4.2ALOGPS
pKa (Strongest Acidic)3.32ChemAxon
pKa (Strongest Basic)4.25ChemAxon
Physiological Charge-3ChemAxon
Hydrogen Acceptor Count15ChemAxon
Hydrogen Donor Count8ChemAxon
Polar Surface Area295.08 ŲChemAxon
Rotatable Bond Count32ChemAxon
Refractivity185.67 m³·mol⁻¹ChemAxon
Polarizability80.11 ųChemAxon
Number of Rings0ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-001a-5630192700-0d2ea7a55c25ce6bd439Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TMS_1_1) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TMS_1_2) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TMS_1_3) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TMS_1_4) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TMS_1_5) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TMS_1_6) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TMS_1_7) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TMS_1_8) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TBDMS_1_2) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TBDMS_1_3) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TBDMS_1_4) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TBDMS_1_5) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TBDMS_1_6) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TBDMS_1_7) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TBDMS_1_8) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0ufs-0000010900-21ffc75e936f734bfd9fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-0100021900-bb9f1d036fba02bbe335Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udr-3130463900-ba3e36cd768245d08e10Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0100012900-926eb693a397f07c7c0aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-1300042900-548771a1fa4bb95569f4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9700245200-8622587b06f0cad53256Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-002b-0000000900-fff09a69377565c10024Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004j-2200030900-cf61bf3bdeeaa755ffafSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03di-8512920100-fb18e4edc8633ba99b6fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0i93-1200001900-b8c44a85e8e03ded8496Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a6r-3900028800-0fbbbc2df43bf8b4cdf2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-5900001100-2437735f8e9601001ed9Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0034713
FooDB IDFDB013248
Phenol Explorer IDNot Available
KNApSAcK IDC00056557
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID35013775
ChEBI IDNot Available
PubChem Compound ID14077781
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.