71-hydroxychlorophyllide a (CHEM042101)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-27 01:51:04 UTC
Update Date2016-11-09 01:22:36 UTC
Accession NumberCHEM042101
Identification
Common Name71-hydroxychlorophyllide a
ClassSmall Molecule
Description71-hydroxychlorophyllide a can be found in a number of food items such as pepper (c. annuum), cassava, thistle, and common oregano, which makes 71-hydroxychlorophyllide 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 FormulaC35H33MgN4O6
Average Molecular Mass629.977 g/mol
Monoisotopic Mass629.226 g/mol
CAS Registry NumberNot Available
IUPAC Name3-[17-ethenyl-12-ethyl-13-(hydroxymethyl)-5-(methoxycarbonyl)-8,18,22-trimethyl-6-oxo-2,25λ⁴,26λ⁴,27-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-decaen-23-yl]propanoate
Traditional Name3-[17-ethenyl-12-ethyl-13-(hydroxymethyl)-5-(methoxycarbonyl)-8,18,22-trimethyl-6-oxo-2,25λ⁴,26λ⁴,27-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-decaen-23-yl]propanoate
SMILESCCC1=C(CO)C2=CC3=C(C=C)C(C)=C4C=C5C(C)C(CCC([O-])=O)C6=[N]5[Mg]5(N34)N3C(=CC1=[N]25)C(C)=C1C(=O)C(C(=O)OC)C6=C31
InChI IdentifierInChI=1S/C35H36N4O6.Mg/c1-7-18-15(3)22-11-23-16(4)20(9-10-28(41)42)32(38-23)30-31(35(44)45-6)34(43)29-17(5)24(39-33(29)30)12-26-19(8-2)21(14-40)27(37-26)13-25(18)36-22;/h7,11-13,16,20,31,40H,1,8-10,14H2,2-6H3,(H3,36,37,38,39,41,42,43);/q;+2/p-3
InChI KeyQCWXXDQFRHDXNM-UHFFFAOYSA-K
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
  • Phorbine skeleton
  • Aryl ketone
  • Aryl alkyl ketone
  • Dicarboxylic acid or derivatives
  • Substituted pyrrole
  • 1,3-dicarbonyl compound
  • Heteroaromatic compound
  • Methyl ester
  • Pyrrole
  • Carboxylic acid ester
  • Carboxylic acid salt
  • Ketone
  • Azacycle
  • Carboxylic acid derivative
  • Carboxylic acid
  • Hydrocarbon derivative
  • Organic salt
  • Primary alcohol
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxygen compound
  • Alcohol
  • Organic nitrogen compound
  • Aromatic alcohol
  • Carbonyl group
  • Organopnictogen compound
  • Organic oxide
  • 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 Solubility0.089 g/LALOGPS
logP1.29ALOGPS
logS-3.9ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area150.32 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity191.66 m³·mol⁻¹ChemAxon
Polarizability71.2 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 IDFDB030630
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