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Showing Compound pheophytin b (FDB031106)

Record Information
Version1.0
Creation date2015-05-07 21:01:31 UTC
Update date2019-11-26 03:22:09 UTC
Primary IDFDB031106
Secondary Accession NumbersNot Available
Chemical Information
FooDB Namepheophytin b
Descriptionpheophytin b 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. pheophytin b is a very strong basic compound (based on its pKa). pheophytin b has been detected, but not quantified in, several different foods, such as chicory roots, mentha (mint), savoy cabbages, blackcurrants, and nectarines. This could make pheophytin b a potential biomarker for the consumption of these foods.
CAS NumberNot Available
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
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
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC55H72N4O6
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
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
Isomeric 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
Average Molecular Weight885.203
Monoisotopic Molecular Weight884.545186054
Classification
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
Ontology
OntologyNo ontology term
Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MSNot Available
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0f9i-0050030090-ab6c7d5dc3fd2dabe7582019-02-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-3490040020-e7d013daa1f4a03d90412019-02-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004i-3290322110-3496d8ad558461708e772019-02-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001r-0020051090-5ef2bcb7e7147916c4c82019-02-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a6r-0020092030-d0a4038ad31625b5d5722019-02-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-002b-1050090010-6d34fba67ab451ed95542019-02-23View Spectrum
NMRNot Available
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound IDNot Available
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDNot Available
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
Processing...
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference