chlorophyllide b (CHEM042148)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-27 01:52:38 UTC
Update Date2016-11-09 01:22:37 UTC
Accession NumberCHEM042148
Identification
Common Namechlorophyllide b
ClassSmall Molecule
DescriptionChlorophyllide b is a member of the class of compounds known as metallotetrapyrroles. Metallotetrapyrroles are polycyclic compounds containing a tetrapyrrole skeleton combined with a metal atom. Chlorophyllide b is practically insoluble (in water) and an extremely strong acidic compound (based on its pKa). Chlorophyllide b can be found in a number of food items such as cardoon, peach (variety), lime, and loquat, which makes chlorophyllide b a potential biomarker for the consumption of these food products.
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Chlorophyllide bMeSH
Chemical FormulaC35H32MgN4O6
Average Molecular Mass628.968 g/mol
Monoisotopic Mass628.217 g/mol
CAS Registry NumberNot Available
IUPAC Namemagnesium(2+) ion 22-(2-carboxyethyl)-16-ethenyl-11-ethyl-3-(methoxycarbonyl)-17,21,26-trimethyl-12-(oxidomethylidene)-4-oxo-7,23,24,25-tetraazahexacyclo[18.2.1.1⁵,⁸.1¹⁰,¹³.1¹⁵,¹⁸.0²,⁶]hexacosa-1,5(26),6,8,10,13(25),14,16,18,20(23)-decaen-24-ide
Traditional Namemagnesium(2+) ion 22-(2-carboxyethyl)-16-ethenyl-11-ethyl-3-(methoxycarbonyl)-17,21,26-trimethyl-12-(oxidomethylidene)-4-oxo-7,23,24,25-tetraazahexacyclo[18.2.1.1⁵,⁸.1¹⁰,¹³.1¹⁵,¹⁸.0²,⁶]hexacosa-1,5(26),6,8,10,13(25),14,16,18,20(23)-decaen-24-ide
SMILES[Mg++].CCC1=C2\C=C3/N=C4/C(/C(C(=O)OC)C(=O)C4=C3C)=C3/N=C(/C=C4\[N-]/C(=C\C(=N2)\C\1=C\[O-])C(C=C)=C4C)C(C)C3CCC(O)=O
InChI IdentifierInChI=1S/C35H34N4O6.Mg/c1-7-18-15(3)22-11-23-16(4)20(9-10-28(41)42)32(38-23)30-31(35(44)45-6)34(43)29-17(5)24(39-33(29)30)12-26-19(8-2)21(14-40)27(37-26)13-25(18)36-22;/h7,11-14,16,20,31H,1,8-10H2,2-6H3,(H3,36,37,38,39,40,41,42,43);/q;+2/p-2
InChI KeyQPDWBRHRBKXUNS-UHFFFAOYSA-L
Chemical Taxonomy
Description belongs to the class of organic compounds known as metallotetrapyrroles. These are polycyclic compounds containing a tetrapyrrole skeleton combined with a metal atom.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassTetrapyrroles and derivatives
Sub ClassMetallotetrapyrroles
Direct ParentMetallotetrapyrroles
Alternative Parents
Substituents
  • Metallotetrapyrrole skeleton
  • Dicarboxylic acid or derivatives
  • Substituted pyrrole
  • Pyrrole
  • Pyrroline
  • Methyl ester
  • Heteroaromatic compound
  • Carboxylic acid ester
  • Carboxylic acid salt
  • Ketimine
  • Carboxylic acid derivative
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Azacycle
  • Carboxylic acid
  • Organic oxide
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxygen compound
  • Aldehyde
  • Imine
  • Organic nitrogen compound
  • Organopnictogen compound
  • Carbonyl group
  • Organic zwitterion
  • Organic salt
  • Hydrocarbon derivative
  • 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 Solubility0.03 g/LALOGPS
logP4.66ALOGPS
logP-4.5ChemAxon
logS-4.4ALOGPS
pKa (Strongest Acidic)-6.9ChemAxon
pKa (Strongest Basic)15.43ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area150.04 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity186.79 m³·mol⁻¹ChemAxon
Polarizability67.58 ųChemAxon
Number of Rings6ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0000009000-9a0ead88d4598025eb4bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-0000009000-9a0ead88d4598025eb4bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004i-0000009000-9a0ead88d4598025eb4bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0000009000-3aace31198f75f967a1aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-0000009000-3aace31198f75f967a1aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-0000009000-3aace31198f75f967a1aSpectrum
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 IDNot Available
FooDB IDFDB030723
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 IDNot Available
PubChem Compound ID135770373
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available