CHLOROPHYLL (CHEM005102)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 01:58:08 UTC
Update Date2016-11-09 01:09:28 UTC
Accession NumberCHEM005102
Identification
Common NameCHLOROPHYLL
ClassSmall Molecule
DescriptionColourant for cosmetics and foodstuffs, especies meat casings, fats and shortening Chlorophyll is a chlorin pigment, which is structurally similar to and produced through the same metabolic pathway as other porphyrin pigments such as heme. Chlorophyll is found in many foods, some of which are pepper (c. annuum), tea, green bell pepper, and garden tomato (variety).
Contaminant Sources
  • EAFUS Chemicals
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC55H73MgN4O5
Average Molecular Mass894.516 g/mol
Monoisotopic Mass893.543 g/mol
CAS Registry Number1406-65-1
IUPAC Namemagnesium(2+) ion (3R,21S,22S)-16-ethenyl-11-ethyl-3-(methoxycarbonyl)-12,17,21,26-tetramethyl-4-oxo-22-(3-oxo-3-{[(2E)-3,7,11,15-tetramethylhexadec-2-en-1-yl]oxy}propyl)-7,23,24,25-tetraazahexacyclo[18.2.1.1⁵,⁸.1¹⁰,¹³.1¹⁵,¹⁸.0²,⁶]hexacosa-1,5(26),6,8,10,12,14,16,18,20(23)-decaen-25-ide
Traditional Namemagnesium(2+) ion (3R,21S,22S)-16-ethenyl-11-ethyl-3-(methoxycarbonyl)-12,17,21,26-tetramethyl-4-oxo-22-(3-oxo-3-{[(2E)-3,7,11,15-tetramethylhexadec-2-en-1-yl]oxy}propyl)-7,23,24,25-tetraazahexacyclo[18.2.1.1⁵,⁸.1¹⁰,¹³.1¹⁵,¹⁸.0²,⁶]hexacosa-1,5(26),6,8,10,12,14,16,18,20(23)-decaen-25-ide
SMILES[Mg++].[H]\C(COC(=O)CC[C@]1([H])\C2=C3/C4=N/C(=C\C5=C(CC)C(C)=C([N-]5)\C=C5/N\C(=C/C(=N2)[C@@]1([H])C)C(C)=C5C=C)/C(C)=C4C(=O)[C@]3([H])C(=O)OC)=C(\C)CCCC([H])(C)CCCC([H])(C)CCCC(C)C
InChI IdentifierInChI=1S/C55H74N4O5.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;/h13,26,28-33,37,41,51H,1,14-25,27H2,2-12H3,(H2,56,57,58,59,61);/q;+2/p-1/b34-26+;/t32?,33?,37-,41-,51+;/m0./s1
InChI KeySYHZSPMCAROBPW-WJQLOWBJSA-M
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
  • Metallotetrapyrrole skeleton
  • Chlorin
  • Phorbine skeleton
  • Diterpenoid
  • Aryl alkyl ketone
  • Aryl ketone
  • Fatty acid ester
  • Fatty acyl
  • 1,3-dicarbonyl compound
  • Substituted pyrrole
  • Dicarboxylic acid or derivatives
  • Heteroaromatic compound
  • Methyl ester
  • Pyrrole
  • Ketone
  • Carboxylic acid ester
  • Azacycle
  • Carboxylic acid derivative
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organic salt
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Organic cation
  • 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 Solubility9.1e-05 g/LALOGPS
logP8.49ALOGPS
logP11.3ChemAxon
logS-7ALOGPS
pKa (Strongest Acidic)-1.2ChemAxon
pKa (Strongest Basic)6.92ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area124.13 ŲChemAxon
Rotatable Bond Count22ChemAxon
Refractivity260.82 m³·mol⁻¹ChemAxon
Polarizability107.96 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, Positivesplash10-0006-0000000090-c36f2615dcfb6d8d224cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-0000000090-c36f2615dcfb6d8d224cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-0000000090-c36f2615dcfb6d8d224cSpectrum
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 IDFDB016592
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkChlorophyll
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