pheophytin b (CHEM042366)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-27 02:00:00 UTC
Update Date2016-11-09 01:22:39 UTC
Accession NumberCHEM042366
Identification
Common Namepheophytin b
ClassSmall Molecule
DescriptionPheophytin b is practically insoluble (in water) and an extremely strong acidic compound (based on its pKa). Pheophytin b can be found in a number of food items such as red rice, american butterfish, longan, and broad bean, which makes pheophytin b a potential biomarker for the consumption of these food products.
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC55H72N4O6
Average Molecular Mass885.203 g/mol
Monoisotopic Mass884.545 g/mol
CAS Registry NumberNot Available
IUPAC Namemethyl (3R,21S,22S)-16-ethenyl-11-ethyl-12-formyl-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[18.2.1.1⁵,⁸.1¹⁰,¹³.1¹⁵,¹⁸.0²,⁶]hexacosa-1,5(26),6,8,10,12,14,16,18,20(23)-decaene-3-carboxylate
Traditional Namemethyl (3R,21S,22S)-16-ethenyl-11-ethyl-12-formyl-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[18.2.1.1⁵,⁸.1¹⁰,¹³.1¹⁵,¹⁸.0²,⁶]hexacosa-1,5(26),6,8,10,12,14,16,18,20(23)-decaene-3-carboxylate
SMILES[H]\C(COC(=O)CC[C@]1([H])\C2=C3/C4=N/C(=C([H])\C5=C(CC)C(C=O)=C(N5)-C([H])=C5N\C(=C([H])/C(=N2)[C@@]1([H])C)C(C)=C5C=C)/C(C)=C4C(=O)[C@]3([H])C(=O)OC)=C(\C)CCC[C@]([H])(C)CCC[C@]([H])(C)CCCC(C)C
InChI IdentifierInChI=1S/C55H72N4O6/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/h12,25,27-33,36,40,51,56-57H,1,13-24,26H2,2-11H3/b34-25+,42-27-,43-27?,44-28-,45-29+,46-28?,47-29?,52-50+/t32-,33-,36+,40+,51-/m1/s1
InChI KeySVNJLRKERVRIRJ-QXCAWNLHSA-N
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
  • 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
  • Vinylogous amide
  • Heteroaromatic compound
  • Methyl ester
  • Pyrrole
  • Carboxylic acid ester
  • Ketone
  • Azacycle
  • Carboxylic acid derivative
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Aldehyde
  • Organic oxygen compound
  • Organooxygen compound
  • Organic nitrogen compound
  • Organopnictogen compound
  • Carbonyl group
  • Organic oxide
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
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 Solubility0.00024 g/LALOGPS
logP8.19ALOGPS
logP10.5ChemAxon
logS-6.6ALOGPS
pKa (Strongest Acidic)-1.2ChemAxon
pKa (Strongest Basic)6.92ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area144.1 ŲChemAxon
Rotatable Bond Count23ChemAxon
Refractivity261.75 m³·mol⁻¹ChemAxon
Polarizability108.43 ųChemAxon
Number of Rings6ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0f9i-0050030090-ab6c7d5dc3fd2dabe758Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-3490040020-e7d013daa1f4a03d9041Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004i-3290322110-3496d8ad558461708e77Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001r-0020051090-5ef2bcb7e7147916c4c8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a6r-0020092030-d0a4038ad31625b5d572Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-002b-1050090010-6d34fba67ab451ed9554Spectrum
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 IDNot Available
HMDB IDNot Available
FooDB IDFDB031106
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound IDNot Available
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available