Record Information
Version1.0
Creation date2015-05-07 19:39:10 UTC
Update date2019-11-26 03:21:50 UTC
Primary IDFDB030630
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name71-hydroxychlorophyllide a
Description71-hydroxychlorophyllide a 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. 71-hydroxychlorophyllide a is possibly neutral. 71-hydroxychlorophyllide a has been detected, but not quantified in, several different foods, such as cinnamons, sorghums, alaska blueberries, brassicas, and evening primroses. This could make 71-hydroxychlorophyllide a a potential biomarker for the consumption of these foods.
CAS NumberNot Available
Structure
Thumb
Synonyms
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
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC35H33MgN4O6
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
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
Isomeric 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
Average Molecular Weight629.977
Monoisotopic Molecular Weight629.22560008
Classification
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
Ontology
OntologyNo ontology term
Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
SpectraNot Available
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound IDNot Available
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDNot Available
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
AbaloneExpected but not quantifiedNot AvailableInferred by geno/metabolomic analysis
AbiyuchExpected but not quantifiedNot AvailableInferred by geno/metabolomic analysis
AcerolaExpected but not quantifiedNot AvailableInferred by geno/metabolomic analysis
AcornExpected but not quantifiedNot AvailableInferred by geno/metabolomic analysis
Adzuki beanExpected but not quantifiedNot AvailableInferred by geno/metabolomic analysis
AgarExpected but not quantifiedNot AvailableInferred by geno/metabolomic analysis
AgaveExpected but not quantifiedNot AvailableInferred by geno/metabolomic analysis
Alaska blueberryExpected but not quantifiedNot AvailableInferred by geno/metabolomic analysis
Alaska wild rhubarbExpected but not quantifiedNot AvailableInferred by geno/metabolomic analysis
AlfalfaExpected but not quantifiedNot AvailableInferred by geno/metabolomic analysis
Showing 1 to 10 of 461 entries
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference