ChemFOnt: Showing chemical card for Methyl phaeophorbide b (CFc000281678)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 03:33:18 UTC

Chemfont ID

CFc000281678

Molecule Identification

Common Name

Methyl phaeophorbide b

Definition

Methyl phaeophorbide b is a member of the class of compounds known as chlorins. Chlorins are large heterocyclic aromatic ring systems consisting, at the core, of three pyrroles and one pyrroline coupled through four methine linkages. Methyl phaeophorbide b is practically insoluble (in water) and a moderately acidic compound (based on its pKa). Methyl phaeophorbide b can be found in japanese persimmon, which makes methyl phaeophorbide b a potential biomarker for the consumption of this food product.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₃₆H₃₆N₄O₆

Average Molecular Weight

620.6942

Monoisotopic Molecular Weight

620.263484904

IUPAC Name

methyl 16-ethenyl-11-ethyl-12-formyl-22-(3-methoxy-3-oxopropyl)-17,21,26-trimethyl-4-oxo-7,23,24,25-tetraazahexacyclo[18.2.1.1⁵,⁸.1¹⁰,¹³.1¹⁵,¹⁸.0²,⁶]hexacosa-1,5,8(26),9,11,13(25),14,16,18,20(23)-decaene-3-carboxylate

Traditional Name

CAS Registry Number

5522-71-4

SMILES

CCC1=C(C=O)C2=N\C\1=C/C1=C(C)C3=C(N1)\C(C(C(=O)OC)C3=O)=C1/N=C(/C=C3\N/C(=C\2)C(C=C)=C3C)C(C)C1CCC(=O)OC

InChI Identifier

InChI=1S/C36H36N4O6/c1-8-19-16(3)23-12-24-17(4)21(10-11-29(42)45-6)33(39-24)31-32(36(44)46-7)35(43)30-18(5)25(40-34(30)31)13-27-20(9-2)22(15-41)28(38-27)14-26(19)37-23/h8,12-15,17,21,32,37,40H,1,9-11H2,2-7H3/b23-12-,24-12-,25-13-,26-14-,27-13-,28-14-,33-31-

InChI Key

NUQASTRTTSQPAJ-GLLTXCFPSA-N

Chemical Taxonomy

Classification

Not classified

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0302162)

Food

Fruit

Tropical fruit

Japanese persimmon (FooDB: FOOD00073)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.015 g/L	ALOGPS
logP	4.55	ALOGPS
logP	4.94	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	2.6	ChemAxon
pKa (Strongest Basic)	6.79	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	144.1 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	173.78 m³·mol⁻¹	ChemAxon
Polarizability	70.24 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0302162

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB003162

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Methyl phaeophorbide b (CFc000281678)

MOL for CFc000281678 (Methyl phaeophorbide b)

3D MOL for CFc000281678 (Methyl phaeophorbide b)

3D SDF for CFc000281678 (Methyl phaeophorbide b)

3D-SDF for CFc000281678 (Methyl phaeophorbide b)

PDB for CFc000281678 (Methyl phaeophorbide b)

3D PDB for CFc000281678 (Methyl phaeophorbide b)

SMILES for CFc000281678 (Methyl phaeophorbide b)

INCHI for CFc000281678 (Methyl phaeophorbide b)

Structure for CFc000281678 (Methyl phaeophorbide b)

3D Structure for CFc000281678 (Methyl phaeophorbide b)