Showing Compound 71-hydroxychlorophyllide a (FDB030630)

Record Information

Version

1.0

Creation date

2015-05-07 19:39:10 UTC

Update date

2019-11-26 03:21:50 UTC

Primary ID

FDB030630

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

71-hydroxychlorophyllide a

Description

71-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 Number

Not Available

Structure

MOL SDF PDB SMILES InChI

Synonyms

Predicted Properties

Property	Value	Source
Water Solubility	0.089 g/L	ALOGPS
logP	1.29	ALOGPS
logS	-3.9	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	150.32 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	191.66 m³·mol⁻¹	ChemAxon
Polarizability	71.2 Å³	ChemAxon
Number of Rings	9	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Chemical Formula

C35H33MgN4O6

IUPAC name

3-[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 Identifier

InChI=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 Key

QCWXXDQFRHDXNM-UHFFFAOYSA-K

Isomeric SMILES

CCC1=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 Weight

629.977

Monoisotopic Molecular Weight

629.22560008

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.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Tetrapyrroles and derivatives

Sub Class

Chlorins

Direct Parent

Chlorins

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 Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

No ontology term

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Not Available
Charge	Not Available
Density	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	Not Available
Melting Point	Not Available
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

Not Available

External Links

ChemSpider ID

Not Available

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

Not Available

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

Not Available

CRC / DFC (Dictionary of Food Compounds) ID

Not Available

EAFUS ID

Not Available

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

Not Available

SuperScent ID

Not Available

Wikipedia ID

Not Available

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

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Food	Content Range	Average	Reference

Abalone	Expected but not quantified	Not Available	Inferred by geno/metabolomic analysis
Abiyuch	Expected but not quantified	Not Available	Inferred by geno/metabolomic analysis
Acerola	Expected but not quantified	Not Available	Inferred by geno/metabolomic analysis
Acorn	Expected but not quantified	Not Available	Inferred by geno/metabolomic analysis
Adzuki bean	Expected but not quantified	Not Available	Inferred by geno/metabolomic analysis
Agar	Expected but not quantified	Not Available	Inferred by geno/metabolomic analysis
Agave	Expected but not quantified	Not Available	Inferred by geno/metabolomic analysis
Alaska blueberry	Expected but not quantified	Not Available	Inferred by geno/metabolomic analysis
Alaska wild rhubarb	Expected but not quantified	Not Available	Inferred by geno/metabolomic analysis
Alfalfa	Expected but not quantified	Not Available	Inferred by geno/metabolomic analysis