Record Information
Version1.0
Creation date2015-05-07 19:55:42 UTC
Update date2019-11-26 03:21:52 UTC
Primary IDFDB030723
Secondary Accession NumbersNot Available
Chemical Information
FooDB Namechlorophyllide b
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.
CAS NumberNot Available
Structure
Thumb
Synonyms
SynonymSource
Chlorophyllide bMeSH
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
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC35H32MgN4O6
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
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
Isomeric 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
Average Molecular Weight628.968
Monoisotopic Molecular Weight628.21722647
Classification
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
Ontology
OntologyNo ontology term
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionNot Available
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MSNot Available
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0000009000-9a0ead88d4598025eb4bSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-0000009000-9a0ead88d4598025eb4bSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004i-0000009000-9a0ead88d4598025eb4bSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0000009000-3aace31198f75f967a1aSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-0000009000-3aace31198f75f967a1aSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-0000009000-3aace31198f75f967a1aSpectrum
NMRNot Available
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound IDNot Available
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDNot Available
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference