geranylgeranyl-chlorophyll b (CHEM042247)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-27 01:55:52 UTC
Update Date2016-11-09 01:22:38 UTC
Accession NumberCHEM042247
Identification
Common Namegeranylgeranyl-chlorophyll b
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC55H65MgN4O6
Average Molecular Mass902.451 g/mol
Monoisotopic Mass901.475 g/mol
CAS Registry NumberNot Available
IUPAC Namemagnesium(2+) ion 16-ethenyl-11-ethyl-12-(hydroxymethylidene)-3-(methoxycarbonyl)-17,21,26-trimethyl-4-oxo-22-{3-oxo-3-[(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl)oxy]propyl}-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 16-ethenyl-11-ethyl-12-(hydroxymethylidene)-3-(methoxycarbonyl)-17,21,26-trimethyl-4-oxo-22-{3-oxo-3-[(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl)oxy]propyl}-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=C2C=C3N=C4\C(C(C(=O)OC)C(=O)C4=C3C)=C3\N=C(C=C4[N-]C(=CC(=N2)C1=CO)C(C=C)=C4C)C(C)C3CCC(=O)OCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C
InChI IdentifierInChI=1S/C55H66N4O6.Mg/c1-12-38-35(8)42-27-43-36(9)40(23-24-48(61)65-26-25-34(7)22-16-21-33(6)20-15-19-32(5)18-14-17-31(3)4)52(58-43)50-51(55(63)64-11)54(62)49-37(10)44(59-53(49)50)28-46-39(13-2)41(30-60)47(57-46)29-45(38)56-42;/h12,17,19,21,25,27-30,36,40,51H,1,13-16,18,20,22-24,26H2,2-11H3,(H2,56,57,58,59,60,62);/q;+2/p-1
InChI KeyMYZRZLGHXPFFPQ-UHFFFAOYSA-M
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
  • Diterpenoid
  • Fatty acid ester
  • Dicarboxylic acid or derivatives
  • Substituted pyrrole
  • 1,3-dicarbonyl compound
  • Fatty acyl
  • Heteroaromatic compound
  • Methyl ester
  • Pyrroline
  • Pyrrole
  • Carboxylic acid ester
  • Ketimine
  • Ketone
  • Azacycle
  • Carboxylic acid derivative
  • Enol
  • Organic oxide
  • Hydrocarbon derivative
  • Organopnictogen compound
  • Organonitrogen compound
  • Organooxygen compound
  • Imine
  • Organic oxygen compound
  • Carbonyl group
  • Organic nitrogen compound
  • Organic salt
  • Organic cation
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
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 Solubility0.0017 g/LALOGPS
logP8.29ALOGPS
logP2ChemAxon
logS-5.8ALOGPS
pKa (Strongest Acidic)-6.7ChemAxon
pKa (Strongest Basic)15.43ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area136.21 ŲChemAxon
Rotatable Bond Count19ChemAxon
Refractivity271.54 m³·mol⁻¹ChemAxon
Polarizability104.36 ųChemAxon
Number of Rings6ChemAxon
Bioavailability0ChemAxon
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, Positivesplash10-0udi-0000000009-cbe3ca0ad7f3a12c554cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-0000000009-cbe3ca0ad7f3a12c554cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udi-0000000009-cbe3ca0ad7f3a12c554cSpectrum
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 IDNot Available
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