dihydrogeranylgeranyl-chlorophyll a (CHEM042205)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-27 01:54:32 UTC
Update Date2016-11-09 01:22:37 UTC
Accession NumberCHEM042205
Identification
Common Namedihydrogeranylgeranyl-chlorophyll a
ClassSmall Molecule
DescriptionDihydrogeranylgeranyl-chlorophyll a is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Dihydrogeranylgeranyl-chlorophyll a can be found in a number of food items such as hard wheat, common mushroom, common sage, and canada blueberry, which makes dihydrogeranylgeranyl-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 FormulaC55H67MgN4O5
Average Molecular Mass888.470 g/mol
Monoisotopic Mass887.497 g/mol
CAS Registry NumberNot Available
IUPAC Name17-ethenyl-12-ethyl-5-(methoxycarbonyl)-8,13,18,22-tetramethyl-6-oxo-23-{3-oxo-3-[(3,7,11,15-tetramethylhexadeca-2,10,14-trien-1-yl)oxy]propyl}-2,25λ⁵,26λ⁵,27-tetraaza-1-magnesanonacyclo[12.11.1.1¹,¹⁶.0²,⁹.0³,⁷.0⁴,²⁴.0¹¹,²⁶.0²¹,²⁵.0¹⁹,²⁷]heptacosa-3,7,9,11(26),12,14,16,18,20,24-decaene-25,26-bis(ylium)-5-ide-1,1-diuide
Traditional Name17-ethenyl-12-ethyl-5-(methoxycarbonyl)-8,13,18,22-tetramethyl-6-oxo-23-{3-oxo-3-[(3,7,11,15-tetramethylhexadeca-2,10,14-trien-1-yl)oxy]propyl}-2,25λ⁵,26λ⁵,27-tetraaza-1-magnesanonacyclo[12.11.1.1¹,¹⁶.0²,⁹.0³,⁷.0⁴,²⁴.0¹¹,²⁶.0²¹,²⁵.0¹⁹,²⁷]heptacosa-3,7,9,11(26),12,14,16,18,20,24-decaene-25,26-bis(ylium)-5-ide-1,1-diuide
SMILESCCC1=C(C)C2=CC3=C(C=C)C(C)=C4C=C5C(C)C(CCC(=O)OCC=C(C)CCCC(C)CCC=C(C)CCC=C(C)C)C6=[N+]5[Mg--]5(N34)N3C(=CC1=[N+]25)C(C)=C1C(=O)[C-](C(=O)OC)C6=C31
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;/h13,18,20,26,28-30,33,37,41H,1,14-17,19,21-25,27H2,2-12H3,(H-,56,57,58,59,61);/q-2;+2/p-1
InChI KeyQHUCPLMRABCZRD-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
  • Aryl ketone
  • Fatty acid ester
  • Dicarboxylic acid or derivatives
  • Substituted pyrrole
  • Fatty acyl
  • Pyrrole
  • Heteroaromatic compound
  • Pyrroline
  • Vinylogous amide
  • Methyl ester
  • Carboxylic acid ester
  • Ketone
  • Organic metal salt
  • Azacycle
  • Metalloheterocycle
  • Carboxylic acid derivative
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxide
  • Carbonyl group
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Organic salt
  • Organic anion
  • 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 Solubility3.8e-05 g/LALOGPS
logP3.3ALOGPS
logP4.78ChemAxon
logS-7.4ALOGPS
pKa (Strongest Acidic)5.42ChemAxon
pKa (Strongest Basic)-6.8ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area87.29 ŲChemAxon
Rotatable Bond Count20ChemAxon
Refractivity266.75 m³·mol⁻¹ChemAxon
Polarizability108.64 ųChemAxon
Number of Rings9ChemAxon
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 IDFDB030821
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