monovinyl protochlorophyllide a (CHEM042312)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-27 01:58:19 UTC
Update Date2016-11-09 01:22:39 UTC
Accession NumberCHEM042312
Identification
Common Namemonovinyl protochlorophyllide a
ClassSmall Molecule
DescriptionMonovinyl protochlorophyllide a is practically insoluble (in water) and a weakly acidic compound (based on its pKa). Monovinyl protochlorophyllide a can be found in a number of food items such as chinese cinnamon, rambutan, cloud ear fungus, and chanterelle, which makes monovinyl protochlorophyllide a a potential biomarker for the consumption of these food products.
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC35H30MgN4O5
Average Molecular Mass610.954 g/mol
Monoisotopic Mass610.208 g/mol
CAS Registry NumberNot Available
IUPAC Namemagnesium(2+) ion 22-(2-carboxylatoethyl)-16-ethenyl-11-ethyl-3-(methoxycarbonyl)-12,17,21,26-tetramethyl-7,23,24,25-tetraazahexacyclo[18.2.1.1⁵,⁸.1¹⁰,¹³.1¹⁵,¹⁸.0²,⁶]hexacosa-1,3,5(26),6,8,10,12,14,16,18,20(23),21-dodecaene-24,25-diid-4-olate
Traditional Namemagnesium(2+) ion 22-(2-carboxylatoethyl)-16-ethenyl-11-ethyl-3-(methoxycarbonyl)-12,17,21,26-tetramethyl-7,23,24,25-tetraazahexacyclo[18.2.1.1⁵,⁸.1¹⁰,¹³.1¹⁵,¹⁸.0²,⁶]hexacosa-1,3,5(26),6,8,10,12,14,16,18,20(23),21-dodecaene-24,25-diid-4-olate
SMILES[Mg++].CCC1=C2[N-]C(\C=C3/[N-]\C(=C/C4=N/C(/C(CCC([O-])=O)=C4C)=C4/C5=N/C(=C\2)/C(C)=C5C([O-])=C4C(=O)OC)C(C)=C3C=C)=C1C
InChI IdentifierInChI=1S/C35H34N4O5.Mg/c1-8-19-15(3)22-12-24-17(5)21(10-11-28(40)41)32(38-24)30-31(35(43)44-7)34(42)29-18(6)25(39-33(29)30)14-27-20(9-2)16(4)23(37-27)13-26(19)36-22;/h8,12-14H,1,9-11H2,2-7H3,(H4,36,37,38,39,40,41,42,43);/q;+2/p-4/b22-12-,23-13-,24-12+,25-14-,26-13-,27-14-,32-30+;
InChI KeyCHKPYPFKOKWPNZ-PDGMMEIDSA-J
Chemical Taxonomy
ClassificationNot classified
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 Solubility0.027 g/LALOGPS
logP5.12ALOGPS
logP8.42ChemAxon
logS-4.4ALOGPS
pKa (Strongest Acidic)3.71ChemAxon
pKa (Strongest Basic)4.29ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area141.05 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity192.24 m³·mol⁻¹ChemAxon
Polarizability65.13 ųChemAxon
Number of Rings6ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
SpectraNot Available
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 IDFDB031007
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 IDNot Available
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available