Showing metabocard for Biotripyrrin-a (BMDB0003323)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-09-30 23:03:34 UTC
Update Date2020-04-22 15:11:58 UTC
BMDB IDBMDB0003323
Secondary Accession Numbers
  • BMDB03323
Metabolite Identification
Common NameBiotripyrrin-a
DescriptionBiotripyrrin-a 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. Based on a literature review a small amount of articles have been published on Biotripyrrin-a.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
(Z,Z)-2-[[3-(2-Carboxyethyl)-5-[(3-ethenyl-1,5-dihydro-4-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-[(3-ethenyl-1,5-dihydro-4-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-2,7,13-trimethyl-1,14- dioxo-3-vinyl-16H-tripyrrin-8,12-dipropionateHMDB
1,14,15,17-Tetrahydro-2,7,13-trimethyl-1,14- dioxo-3-vinyl-16H-tripyrrin-8,12-dipropionic acidHMDB
Biotripyrrin aHMDB
3-(2-{[(2E)-3-(2-carboxyethyl)-5-hydroxy-4-methyl-2H-pyrrol-2-ylidene]methyl}-5-{[(2E)-3-ethenyl-5-hydroxy-4-methyl-2H-pyrrol-2-ylidene]methyl}-4-methyl-1H-pyrrol-3-yl)propanoateHMDB
Biotripyrrin-aMeSH
Chemical FormulaC25H27N3O6
Average Molecular Weight465.4984
Monoisotopic Molecular Weight465.189985611
IUPAC Name3-[(2E)-2-{[3-(2-carboxyethyl)-5-{[(2E)-3-ethenyl-4-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)-3-ethenyl-4-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 Number158649-79-7
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)=C1C=C
InChI Identifier
InChI=1S/C25H27N3O6/c1-5-15-13(3)24(33)27-19(15)10-18-12(2)16(6-8-22(29)30)20(26-18)11-21-17(7-9-23(31)32)14(4)25(34)28-21/h5,10-11,26H,1,6-9H2,2-4H3,(H,27,33)(H,28,34)(H,29,30)(H,31,32)/b19-10+,21-11+
InChI KeyDXWHHYOVLWSVQD-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
logP2.24ALOGPS
logP1.32ChemAxon
logS-4.2ALOGPS
pKa (Strongest Acidic)3.91ChemAxon
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
Polarizability49.25 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0aba-0101900000-576e37d4533cbaafeb47View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positivesplash10-009f-6000290000-67f24cfb96a315504935View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0000900000-fdb73ab1676150443d73View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05fs-0104900000-ab61c92fb1bcd3a2ba6bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-032l-2947100000-3626428d6f659f777ca9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03dj-0000900000-a4a992672d99c12f01ecView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-01ot-1000900000-70df34b8e40d06f126acView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052f-9000200000-187676c490102674ea7dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0100900000-b9f4281a345dffaac87eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-0005900000-e7a99e8231c597ee35bfView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00di-0209100000-f38d93a1840788367b32View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00r2-0000900000-9dc85a74c1e43c202961View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0fk9-0007900000-4318749e4cfd75578f58View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0fmr-0129300000-3f071be07f1f3a5ee0f8View in MoNA
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0003323
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB023138
KNApSAcK IDNot Available
Chemspider ID8474026
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN ID6881
PubChem Compound10298558
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available