Chlorophyll b (CHEM025140)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-25 22:10:04 UTC
Update Date2016-11-09 01:18:01 UTC
Accession NumberCHEM025140
Identification
Common NameChlorophyll b
ClassSmall Molecule
Description
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
(SP-4-2)-((2E,7R,11R)-3,7,11,15-Tetramethyl-2-hexadecenyl (3S,4S,21R)-9-ethenyl-14-ethyl-13-formyl-21-(methoxycarbonyl)-4,8,18-trimethyl-20-oxo-3-phorbinepropanoato(2-)-kappan(23),kappan(24),kappan(25),kappan(26))-magnesiumChEBI
Chlorophyll bMeSH
Chemical FormulaC55H71MgN4O6
Average Molecular Mass908.499 g/mol
Monoisotopic Mass907.522 g/mol
CAS Registry Number519-62-0
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)-2,25lambda5,26lambda5,27-tetraaza-1-magnesanonacyclo[12.11.1.1^{1,16}.0^{2,9}.0^{3,7}.0^{4,24}.0^{11,26}.0^{21,25}.0^{19,27}]heptacosa-3,7,9,11(26),12,14,16,18,20,24-decaene-25,26-bis(ylium)-1,1-diuide
Traditional 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)-2,25lambda5,26lambda5,27-tetraaza-1-magnesanonacyclo[12.11.1.1^{1,16}.0^{2,9}.0^{3,7}.0^{4,24}.0^{11,26}.0^{21,25}.0^{19,27}]heptacosa-3,7,9,11(26),12,14,16,18,20,24-decaene-25,26-bis(ylium)-1,1-diuide
SMILES[Mg++].[H]\C(COC(=O)CCC1C(C)C2=N\C1=C1/C(C(=O)OC)C(=O)C3=C(C)C(=CC4=C(CC)C(=CO)C(C=C5[N-]C(=C2)C(C)=C5C=C)=N4)N=C13)=C(\C)CCCC(C)CCCC(C)CCCC(C)C
InChI IdentifierInChI=1S/C55H72N4O6.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,(H2,56,57,58,59,60,62);/q;+2/p-1/b34-25+;
InChI KeyMSLKMRUEVOYOOZ-HXAPHQIMSA-M
Chemical Taxonomy
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
  • Diterpenoid
  • Aryl ketone
  • Aryl alkyl ketone
  • Fatty acid ester
  • Aryl-aldehyde
  • Fatty acyl
  • 1,3-dicarbonyl compound
  • Substituted pyrrole
  • Dicarboxylic acid or derivatives
  • Heteroaromatic compound
  • Methyl ester
  • Pyrrole
  • Carboxylic acid ester
  • Ketone
  • Azacycle
  • Carboxylic acid derivative
  • Organic salt
  • Organic oxide
  • Organonitrogen compound
  • Aldehyde
  • Organic oxygen compound
  • Organooxygen compound
  • Organic nitrogen compound
  • Organic zwitterion
  • Carbonyl group
  • Hydrocarbon derivative
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility2.1e-05 g/LALOGPS
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 ŲChemAxon
Rotatable Bond Count23ChemAxon
Refractivity267.71 m³·mol⁻¹ChemAxon
Polarizability109.7 ųChemAxon
Number of Rings9ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4i-0000000009-762f6554557c4bde4f5cSpectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDDB04506
HMDB IDHMDB0031146
FooDB IDFDB003158
Phenol Explorer IDNot Available
KNApSAcK IDC00007376
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkChlorophyll b
Chemspider ID9767935
ChEBI ID27888
PubChem Compound ID11593175
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.