Identification
NameChlorophyll B
Accession NumberDB04506  (EXPT00908)
TypeSmall Molecule
GroupsExperimental
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
SynonymsNot Available
External IDs Not Available
Product Ingredients Not Available
Approved Prescription ProductsNot Available
Approved Generic Prescription ProductsNot Available
Approved Over the Counter ProductsNot Available
Unapproved/Other Products Not Available
International BrandsNot Available
Brand mixturesNot Available
Categories
UNII5712ZB110R
CAS number519-62-0
WeightAverage: 907.492
Monoisotopic: 906.51457769
Chemical FormulaC55H70MgN4O6
InChI KeyNSMUHPMZFPKNMZ-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
(5R,22S,23S)-17-ethenyl-12-ethyl-13-formyl-5-(methoxycarbonyl)-8,18,22-trimethyl-6-oxo-23-(3-oxo-3-{[(2E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-yl]oxy}propyl)-2,25λ⁵,26λ⁵,27-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-decaene-25,26-bis(ylium)-1,1-diuide
SMILES
[H]C(=O)C1=C(CC)C2=[N+]3C1=CC1=C(C=C)C(C)=C4C=C5[[email protected]@H](C)[[email protected]](CCC(=O)OC\C=C(/C)CCC[[email protected]](C)CCC[[email protected]](C)CCCC(C)C)C6=[N+]5[Mg--]3(N14)N1C(=C2)C(C)=C2C(=O)[[email protected]](C(=O)OC)C6=C12
Pharmacology
IndicationNot Available
Structured Indications Not Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
Related Articles
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
MetabolismNot Available
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
Pharmacogenomic Effects/ADRs Not Available
Interactions
Drug Interactions Not Available
Food InteractionsNot Available
References
Synthesis ReferenceNot Available
General ReferencesNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Clinical Trials
Clinical Trials Not Available
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility2.1e-05 mg/mLALOGPS
logP2.83ALOGPS
logP4.86ChemAxon
logS-7.7ALOGPS
pKa (Strongest Acidic)5.32ChemAxon
pKa (Strongest Basic)-6.7ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area104.36 Å2ChemAxon
Rotatable Bond Count23ChemAxon
Refractivity267.71 m3·mol-1ChemAxon
Polarizability110.09 Å3ChemAxon
Number of Rings9ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted ADMET featuresNot Available
Spectra
Mass Spec (NIST)Not Available
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MSNot Available
Taxonomy
DescriptionThis 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.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassTetrapyrroles and derivatives
Sub ClassChlorins
Direct ParentChlorins
Alternative ParentsMetallotetrapyrroles / Phorbines / Diterpenoids / Aryl alkyl ketones / Aryl-aldehydes / Fatty acid esters / Substituted pyrroles / 1,3-dicarbonyl compounds / Dicarboxylic acids and derivatives / Methyl esters
SubstituentsChlorin / Metallotetrapyrrole skeleton / Phorbine skeleton / Diterpenoid / Aryl ketone / Aryl alkyl ketone / Fatty acid ester / Aryl-aldehyde / Fatty acyl / 1,3-dicarbonyl compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptorschlorophyll (CHEBI:27888 )
Drug created on June 13, 2005 07:24 / Updated on September 01, 2017 11:18