geranylgeranyl-chlorophyll a (CHEM042246)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-27 01:55:46 UTC
Update Date2016-11-09 01:22:38 UTC
Accession NumberCHEM042246
Identification
Common Namegeranylgeranyl-chlorophyll a
ClassSmall Molecule
DescriptionGeranylgeranyl-chlorophyll a is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Geranylgeranyl-chlorophyll a can be found in a number of food items such as gram bean, safflower, tea, and half-highbush blueberry, which makes geranylgeranyl-chlorophyll 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 FormulaC55H66MgN4O5
Average Molecular Mass887.461 g/mol
Monoisotopic Mass886.488 g/mol
CAS Registry NumberNot Available
IUPAC Namemagnesium(2+) ion (21S,22S)-16-ethenyl-11-ethyl-3-(methoxycarbonyl)-12,17,21,26-tetramethyl-22-(3-oxo-3-{[(2E,6E,10E)-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-1,3,5(26),6,8,10,12,14,16,18,20(23)-undecaen-24-id-4-olate
Traditional Namemagnesium(2+) ion (21S,22S)-16-ethenyl-11-ethyl-3-(methoxycarbonyl)-12,17,21,26-tetramethyl-22-(3-oxo-3-{[(2E,6E,10E)-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-1,3,5(26),6,8,10,12,14,16,18,20(23)-undecaen-24-id-4-olate
SMILES[Mg++].[H]\C(CC\C(C)=C(/[H])CC\C(C)=C(/[H])COC(=O)CCC1([H])\C2=C3/C4=N/C(=C\C5=C(CC)C(C)=C(N5)\C=C5/[N-]\C(=C/C(=N2)C1([H])C)C(C)=C5C=C)/C(C)=C4C([O-])=C3C(=O)OC)=C(\C)CCC=C(C)C
InChI IdentifierInChI=1S/C55H68N4O5.Mg/c1-13-39-35(8)42-28-44-37(10)41(24-25-48(60)64-27-26-34(7)23-17-22-33(6)21-16-20-32(5)19-15-18-31(3)4)52(58-44)50-51(55(62)63-12)54(61)49-38(11)45(59-53(49)50)30-47-40(14-2)36(9)43(57-47)29-46(39)56-42;/h13,18,20,22,26,28-30,37,41H,1,14-17,19,21,23-25,27H2,2-12H3,(H3,56,57,58,59,61,62);/q;+2/p-2/b32-20+,33-22+,34-26+;
InChI KeyWKAOEMMWXHTTNH-QUTDONQVSA-L
Chemical Taxonomy
Description belongs to the class of organic compounds known as chlorins. These are large heterocyclic aromatic ring systems consisting, at the core, of three pyrroles and one pyrroline coupled through four methine linkages.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassTetrapyrroles and derivatives
Sub ClassChlorins
Direct ParentChlorins
Alternative Parents
Substituents
  • Chlorin
  • Metallotetrapyrrole skeleton
  • Diterpenoid
  • Fatty acid ester
  • Dicarboxylic acid or derivatives
  • Substituted pyrrole
  • Fatty acyl
  • Vinylogous acid
  • Heteroaromatic compound
  • Methyl ester
  • Pyrrole
  • Carboxylic acid ester
  • Carboxylic acid derivative
  • Azacycle
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Carbonyl group
  • Organic zwitterion
  • Organic salt
  • 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 Solubility0.0016 g/LALOGPS
logP8.46ALOGPS
logP14.9ChemAxon
logS-5.8ALOGPS
pKa (Strongest Acidic)8.68ChemAxon
pKa (Strongest Basic)5.04ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area130.12 ŲChemAxon
Rotatable Bond Count19ChemAxon
Refractivity275.56 m³·mol⁻¹ChemAxon
Polarizability104.58 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, Positivesplash10-000i-0000000090-857b1cf2d98e4ccccdc3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0000000090-857b1cf2d98e4ccccdc3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000i-0000000090-857b1cf2d98e4ccccdc3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0000000090-410ccf11f3816f7ca598Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0000000090-410ccf11f3816f7ca598Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000i-0000000090-410ccf11f3816f7ca598Spectrum
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 IDFDB030886
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