Chlorophyll B

Identification

Name
Chlorophyll B
Accession Number
DB04506  (EXPT00908)
Type
Small Molecule
Groups
Experimental
Description

A light, silvery, metallic element. It has the atomic symbol Mg, atomic number 12, and atomic weight 24.31. Its salts are essential in nutrition, being required for the activity of many enzymes, especially those concerned with oxidative phosphorylation. It is a component of both intra- and extracellular fluids and is excreted in the urine and feces. Deficiency causes irritability of the nervous system with tetany, vasodilation, convulsions, tremors, depression, and psychotic behavior. (From Dorland, 27th ed)

Structure
Thumb
Synonyms
Not Available
Categories
UNII
5712ZB110R
CAS number
519-62-0
Weight
Average: 907.492
Monoisotopic: 906.51457769
Chemical Formula
C55H70MgN4O6
InChI Key
NSMUHPMZFPKNMZ-VBYMZDBQSA-M
InChI
InChI=1S/C55H71N4O6.Mg/c1-12-38-35(8)42-27-43-36(9)40(23-24-48(61)65-26-25-34(7)22-16-21-33(6)20-15-19-32(5)18-14-17-31(3)4)52(58-43)50-51(55(63)64-11)54(62)49-37(10)44(59-53(49)50)28-46-39(13-2)41(30-60)47(57-46)29-45(38)56-42;/h12,25,27-33,36,40,51H,1,13-24,26H2,2-11H3,(H-,56,57,58,59,60,62);/q-1;+2/p-1/b34-25+;/t32-,33-,36+,40+,51-;/m1./s1
IUPAC Name
magnesium(2+) (3R,21S,22S)-16-ethenyl-11-ethyl-12-formyl-3-(methoxycarbonyl)-17,21,26-trimethyl-4-oxo-22-(3-oxo-3-{[(2E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-yl]oxy}propyl)-7,23,24,25-tetraazahexacyclo[18.2.1.1^{5,8}.1^{10,13}.1^{15,18}.0^{2,6}]hexacosa-1,5,8(26),9,11,13(25),14,16,18,20(23)-decaene-7,24-diide
SMILES
[Mg++].CCC1=C(C=O)C2=N\C\1=C/C1=C(C)C3=C([N-]1)\C([C@@H](C(=O)OC)C3=O)=C1/N=C(/C=C3\[N-]/C(=C\2)C(C=C)=C3C)[C@@H](C)[C@@H]1CCC(=O)OC\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
Not Available
Absorption
Not Available
Volume of distribution
Not Available
Protein binding
Not Available
Metabolism
Not Available
Route of elimination
Not Available
Half life
Not Available
Clearance
Not Available
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
Human Metabolome Database
HMDB0031146
KEGG Compound
C05307
PubChem Compound
6450186
PubChem Substance
46505079
ChemSpider
9767935
ChEBI
27888
HET
CHL
Wikipedia
Chlorophyll_b

Clinical Trials

Clinical Trials
Not Available

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Solid
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.000131 mg/mLALOGPS
logP8.09ALOGPS
logP13.93ChemAxon
logS-6.9ALOGPS
pKa (Strongest Acidic)11.71ChemAxon
pKa (Strongest Basic)4.65ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area138.3 Å2ChemAxon
Rotatable Bond Count23ChemAxon
Refractivity262.97 m3·mol-1ChemAxon
Polarizability107.34 Å3ChemAxon
Number of Rings6ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted ADMET features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSNot Available

Taxonomy

Description
This compound 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
Metallotetrapyrroles / Phorbines / Diterpenoids / Aryl alkyl ketones / Aryl-aldehydes / Fatty acid esters / Substituted pyrroles / 1,3-dicarbonyl compounds / Dicarboxylic acids and derivatives / Methyl esters
show 7 more
Substituents
Chlorin / Metallotetrapyrrole skeleton / Phorbine skeleton / Diterpenoid / Aryl ketone / Aryl alkyl ketone / Fatty acid ester / Aryl-aldehyde / Fatty acyl / 1,3-dicarbonyl compound
show 20 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
chlorophyll (CHEBI:27888)

Drug created on June 13, 2005 07:24 / Updated on October 01, 2018 13:51