Showing metabocard for Biotripyrrin-b (BMDB0003324)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-09-30 23:03:35 UTC
Update Date2020-04-22 15:11:59 UTC
BMDB IDBMDB0003324
Secondary Accession Numbers
  • BMDB03324
Metabolite Identification
Common NameBiotripyrrin-b
DescriptionBiotripyrrin-b belongs to the class of organic compounds known as substituted pyrroles. These are heterocyclic compounds containing a pyrrole ring substituted at one or more positions. Biotripyrrin-b is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
(Z,Z)-2-[[3-(2-Carboxyethyl)-5-[(4-ethenyl-1,5-dihydro-3-methyl-5-oxo-2H-pyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-2-yl]methylene]-2,5-dihydro-4-methyl-5-oxo-1H-pyrrole-3-propanoateHMDB
(Z,Z)-2-[[3-(2-Carboxyethyl)-5-[(4-ethenyl-1,5-dihydro-3-methyl-5-oxo-2H-pyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-2-yl]methylene]-2,5-dihydro-4-methyl-5-oxo-1H-pyrrole-3-propanoic acidHMDB
1,14,15,17-tetrahydro-3,7,13-Trimethyl-1,14-dioxo-2-vinyl-16H- tripyrrin-8,12-dipropionateHMDB
1,14,15,17-tetrahydro-3,7,13-Trimethyl-1,14-dioxo-2-vinyl-16H- tripyrrin-8,12-dipropionic acidHMDB
Biotripyrrin bMeSH
3-(2-{[(2E)-3-(2-carboxyethyl)-5-hydroxy-4-methyl-2H-pyrrol-2-ylidene]methyl}-5-{[(2E)-4-ethenyl-5-hydroxy-3-methyl-2H-pyrrol-2-ylidene]methyl}-4-methyl-1H-pyrrol-3-yl)propanoateGenerator
Biotripyrrin-bMeSH
Chemical FormulaC25H27N3O6
Average Molecular Weight465.4984
Monoisotopic Molecular Weight465.189985611
IUPAC Name3-[(2E)-2-{[3-(2-carboxyethyl)-5-{[(2E)-4-ethenyl-3-methyl-5-oxo-2,5-dihydro-1H-pyrrol-2-ylidene]methyl}-4-methyl-1H-pyrrol-2-yl]methylidene}-4-methyl-5-oxo-2,5-dihydro-1H-pyrrol-3-yl]propanoic acid
Traditional Name3-[(2E)-2-{[3-(2-carboxyethyl)-5-{[(2E)-4-ethenyl-3-methyl-5-oxo-1H-pyrrol-2-ylidene]methyl}-4-methyl-1H-pyrrol-2-yl]methylidene}-4-methyl-5-oxo-1H-pyrrol-3-yl]propanoic acid
CAS Registry NumberNot Available
SMILES
CC1=C(CCC(O)=O)\C(NC1=O)=C/C1=C(CCC(O)=O)C(C)=C(N1)\C=C1\NC(=O)C(C=C)=C1C
InChI Identifier
InChI=1S/C25H27N3O6/c1-5-15-12(2)19(27-25(15)34)10-18-13(3)16(6-8-22(29)30)20(26-18)11-21-17(7-9-23(31)32)14(4)24(33)28-21/h5,10-11,26H,1,6-9H2,2-4H3,(H,27,34)(H,28,33)(H,29,30)(H,31,32)/b19-10+,21-11+
InChI KeyPMIYFUGIVLGYIZ-WOEXBRBNSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as substituted pyrroles. These are heterocyclic compounds containing a pyrrole ring substituted at one or more positions.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPyrroles
Sub ClassSubstituted pyrroles
Direct ParentSubstituted pyrroles
Alternative Parents
Substituents
  • Dicarboxylic acid or derivatives
  • Substituted pyrrole
  • Pyrroline
  • Heteroaromatic compound
  • Secondary carboxylic acid amide
  • Lactam
  • Carboxamide group
  • Azacycle
  • Carboxylic acid
  • Carboxylic acid derivative
  • Hydrocarbon derivative
  • Carbonyl group
  • Organic oxygen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic nitrogen compound
  • Organic oxide
  • Organopnictogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
StatusExpected but not Quantified
Origin
  • Endogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locationsNot Available
Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP2.19ALOGPS
logP1.32ChemAxon
logS-4.2ALOGPS
pKa (Strongest Acidic)3.9ChemAxon
pKa (Strongest Basic)-2.7ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area148.59 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity129.65 m³·mol⁻¹ChemAxon
Polarizability48.94 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0000900000-59a3251a4e7215db0d46View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00dj-0104900000-f6144da532a89bebc512View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03k9-3948400000-8df168ec9d41bf4a1902View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03dj-0000900000-2ae661879e348c522871View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-01vk-1000900000-40235b62ad43efcbba8cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052f-9100300000-5438f5068f3edaa16619View in MoNA
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound10276632
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available