Bn-NCC-2 (CHEM031608)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 02:46:41 UTC
Update Date2016-11-09 01:19:18 UTC
Accession NumberCHEM031608
Identification
Common NameBn-NCC-2
ClassSmall Molecule
DescriptionBn-NCC-2 is found in brassicas. Bn-NCC-2 is isolated from rape cotyledons.
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
6-[3-(2-Carboxyethyl)-5-[(4-ethenyl-5-hydroxy-3-methyl-2H-pyrrol-2-yl)methyl]-4-methyl-1H-pyrrol-2-yl]-2-{[5-formyl-4-methyl-3-(2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethyl)-1H-pyrrol-2-yl]methyl}-3-methyl-4-oxo-1H,4H,5H,6H-cyclopenta[b]pyrrole-5-carboxylateHMDB
Chemical FormulaC40H48N4O13
Average Molecular Mass792.828 g/mol
Monoisotopic Mass792.322 g/mol
CAS Registry Number173740-47-1
IUPAC Name6-[3-(2-carboxyethyl)-5-[(4-ethenyl-3-methyl-5-oxo-2,5-dihydro-1H-pyrrol-2-yl)methyl]-4-methyl-1H-pyrrol-2-yl]-2-{[5-formyl-4-methyl-3-(2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethyl)-1H-pyrrol-2-yl]methyl}-3-methyl-4-oxo-1H,4H,5H,6H-cyclopenta[b]pyrrole-5-carboxylic acid
Traditional Name6-[3-(2-carboxyethyl)-5-[(4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl)methyl]-4-methyl-1H-pyrrol-2-yl]-2-{[5-formyl-4-methyl-3-(2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethyl)-1H-pyrrol-2-yl]methyl}-3-methyl-4-oxo-1H,5H,6H-cyclopenta[b]pyrrole-5-carboxylic acid
SMILESCC1=C(C=C)C(=O)NC1CC1=C(C)C(CCC(O)=O)=C(N1)C1C(C(O)=O)C(=O)C2=C1NC(CC1=C(CCOC3OC(CO)C(O)C(O)C3O)C(C)=C(N1)C=O)=C2C
InChI IdentifierInChI=1S/C40H48N4O13/c1-6-19-15(2)23(44-38(19)53)11-22-17(4)21(7-8-28(47)48)32(42-22)30-31(39(54)55)35(50)29-18(5)24(43-33(29)30)12-25-20(16(3)26(13-45)41-25)9-10-56-40-37(52)36(51)34(49)27(14-46)57-40/h6,13,23,27,30-31,34,36-37,40-43,46,49,51-52H,1,7-12,14H2,2-5H3,(H,44,53)(H,47,48)(H,54,55)
InChI KeyKHUYAPOQDBVQNV-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as tetrapyrroles and derivatives. These are polycyclic aromatic compounds containing four pyrrole rings joined by one-carbon units linking position 2 of one pyrrole ring to position 5 of the next.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassTetrapyrroles and derivatives
Sub ClassNot Available
Direct ParentTetrapyrroles and derivatives
Alternative Parents
Substituents
  • Tetrapyrrole skeleton
  • Hexose monosaccharide
  • Glycosyl compound
  • O-glycosyl compound
  • Aryl ketone
  • Aryl alkyl ketone
  • Aryl-aldehyde
  • Dicarboxylic acid or derivatives
  • Monosaccharide
  • Oxane
  • Substituted pyrrole
  • 1,3-dicarbonyl compound
  • Vinylogous amide
  • Pyrroline
  • Pyrrole
  • Heteroaromatic compound
  • Carboxamide group
  • Ketone
  • Secondary carboxylic acid amide
  • Secondary alcohol
  • Lactam
  • Azacycle
  • Oxacycle
  • Acetal
  • Carboxylic acid derivative
  • Carboxylic acid
  • Polyol
  • Organic oxygen compound
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Carbonyl group
  • Alcohol
  • Primary alcohol
  • Organic oxide
  • Organopnictogen compound
  • Organonitrogen compound
  • Organooxygen compound
  • Aldehyde
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic 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 Solubility0.12 g/LALOGPS
logP1.6ALOGPS
logP0.58ChemAxon
logS-3.8ALOGPS
pKa (Strongest Acidic)3.66ChemAxon
pKa (Strongest Basic)1.69ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count13ChemAxon
Hydrogen Donor Count10ChemAxon
Polar Surface Area284.59 ŲChemAxon
Rotatable Bond Count16ChemAxon
Refractivity205.51 m³·mol⁻¹ChemAxon
Polarizability83.46 ųChemAxon
Number of Rings6ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
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 (TMS_1_9) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TMS_1_10) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0000001900-ba034845586d5fe2f7beSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03gj-0301056900-dc30f748abee9f1e6c08Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00g4-4200055900-1b302296aac9fa8ca7caSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-002g-1200003900-6dc3e27109c05ff06f90Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0200-3700011900-1d4f7294378b2e96a6d0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-054o-9200012100-dd1e4a2a570dc0548e68Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0000109700-b983081023a6f59b0020Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-002f-4000013900-8b1fbc63f516abd2cc4cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0007-4090202400-71875d14a0f45f60ac5bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-002f-0000002900-e0cd6259b47e41d5a1a9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0036-1040008900-f97c09980ec444924132Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-059i-7133179800-ab3e0d748aab9f470a0dSpectrum
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 IDHMDB0038230
FooDB IDFDB017475
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI ID168497
PubChem Compound ID131752319
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.